'File for refinement of ZrH crack scans '-------------------------------------------------- '1. General refinement instructions and goodness of fit values '-------------------------------------------------- continue_after_convergence 'This line instructs topas to reinitiate the refinement after convergence with slight changes r_exp 14.763 r_exp_dash 16.588 r_wp 3.603 r_wp_dash 4.049 r_p 2.499 r_p_dash 2.888 weighted_Durbin_Watson 6.128 gof 0.244 iters 150 do_errors '------------------------------------------------ '2. General information macro outlining the fitted region and beam information '------------------------------------------------ macro information { 'Set the range of the refinement with excluded regions start_X 2 finish_X 7 'Wavelength information lam ymin_on_ymax 0.001 la 0.5 lo 0.141565 lh 0.01 x_calculation_step 0.002 'This command extends the scope of the calculated peak in the 2theta range ymin_on_ymax 0.0001 } '------------------------------------------------ '3. Cake specific macros which define the fundamental peak shape at each cake ' This is used such that accurate size-strain modelling of peak broadening can ' be performed. ' See TOPAS user manual for information on parametric profile fitting! '------------------------------------------------ macro Cake_F0_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01304) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00308) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.38685) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.38369) } macro Cake_F1_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01537) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00345) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.35190) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.00019) } macro Cake_F2_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01315) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00348) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.26638) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.35168) } macro Cake_F3_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01327) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00343) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.24906) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.24612) } macro Cake_F4_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01166) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00373) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.19279) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.22157) } macro Cake_F5_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01167) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00376) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.09349) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.27174) } macro Cake_F6_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01011) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00378) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.18641) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.24229) } macro Cake_F7_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01091) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00378) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.21234) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.21970) } macro Cake_F8_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01236) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00373) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.25232) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.04711) } macro Cake_F9_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01391) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00346) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.24328) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.00074) } macro Cake_F10_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01405) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00313) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.30144) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.32514) User_Defined_Dependence_Convolution(circles_conv, , , 0.00323) } macro Cake_F11_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01547) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00288) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.29395) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.37534) } macro Cake_F12_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01552) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00292) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.38240) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.38706) } macro Cake_F13_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01543) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00305) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.45899) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.37206) } macro Cake_F14_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01533) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00307) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.42579) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.52133) } macro Cake_F15_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01532) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00311) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.49515) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.46852) } macro Cake_F16_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01642) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00282) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.46609) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.53122) } macro Cake_F17_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01616) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00303) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.50516) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.45642) } macro Cake_F18_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01475) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00251) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.40100) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.51318) } macro Cake_F19_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01666) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00267) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.45368) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.60189) } macro Cake_F20_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01459) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00302) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.46183) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.45025) } macro Cake_F21_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01725) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00295) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.45006) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.25010) } macro Cake_F22_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01516) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00314) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.46920) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.41794) } macro Cake_F23_Shape { User_Defined_Dependence_Convolution(gauss_fwhm, , , 0.01568) User_Defined_Dependence_Convolution(lor_fwhm, , , 0.00322) User_Defined_Dependence_Convolution(hat, Tan(Th), , 0.35238) User_Defined_Dependence_Convolution(circles_conv, Tan(Th), , 0.39312) } '------------------------------------------------ '4. Global parameters '------------------------------------------------ 'Zirconium Phase 'Average Lattice parameters prm ave_Latt_a 3.23777` min = 3.15; max = 3.4; prm ave_Latt_c 5.16564` min = 5; max = 5.3; 'Strain parameters prm amp_max_strain_a 0.00730` min = 0; max = 0.1; val_on_continue = 0.0001; prm amp_max_strain_c 0.01190` min = 0; max = 0.1; val_on_continue = 0.0001; 'Direction of Zirconium Strain prm dir_max_strain 1.52442` min =0; max =2*Pi; val_on_continue = Rand(0, 2*Pi); 'Cake spacing constant prm !cake_spacing 0.523599 'Zirconium Hydride Phase 'Average Lattice parameters prm ave_latt_H1 2.75099` min = 2.73; max = 2.775; prm ave_latt_H2 1.68523` min = 1.66; max = 1.71; prm ave_latt_H3 1.43870` min = 1.42; max = 1.465; prm ave_latt_H4 2.38541` min = 2.37; max = 2.43; 'Strain parameters prm amp_latt_H1 0.00393` min = 0; max = 0.2; val_on_continue = 0.0001; prm amp_latt_H2 0.00182` min = 0; max = 0.2; val_on_continue = 0.0001; prm amp_latt_H3 0.00259` min = 0; max = 0.2; val_on_continue = 0.0001; prm amp_latt_H4 0.00302` min = 0; max = 0.2; val_on_continue = 0.0001; 'Direction of hydride strain prm dir_maxamp_H1 1.51276` min =0; max =2*Pi; val_on_continue = Rand(0, 2*Pi); 'All hydride strains are constrained to the same direction prm !dir_maxamp_H2 = dir_maxamp_H1 ;: 1.51276` prm !dir_maxamp_H3 = dir_maxamp_H1 ;: 1.51276` prm !dir_maxamp_H4 = dir_maxamp_H1 ;: 1.51276` '------------------------------------------------ '5. File Inputs '------------------------------------------------ '********************************************* '********** INPUT FILE _F2 ********************* '********************************************* xdd FILE_F0 'Data file containing the twotheta vs intensity information r_exp 15.068 r_exp_dash 17.099 r_wp 3.496 r_wp_dash 3.968 r_p 2.493 r_p_dash 2.914 weighted_Durbin_Watson 0.561 gof 0.232 bkg @ 6.12993519` -3.12266838` Zero_Error(zero_F0, -0.00303`) '***Add the informatioin macro information '***Install the peak shape information Cake_F0_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F0 3.19482968` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F0 20.0154504` xo_Is xo pos_back2_F0 5.10607127` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F0 20.057626` xo_Is xo pos_back3_F0 6.09535001` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F0 44.4744762` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F0 = ave_Latt_a + amp_max_strain_a*Sin(0*cake_spacing + dir_max_strain) ; : 3.24506`,Latt_c_F0 = ave_Latt_c + amp_max_strain_c*Sin(0*cake_spacing + dir_max_strain) ; : 5.17753`) r_bragg 0.11794225 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F0 107.72027` 0 0 2 2 2.57565 3.14840 int2_F0 0.149865955` 0 1 1 12 2.45849 3.29847 int3_F0 51.8818733` 0 1 2 12 1.89490 4.27994 int4_F0 0.072095925` 1 1 0 6 1.61524 5.02140 int5_F0 57.5862579` 0 1 3 12 1.46344 5.54262 int6_F0 0.0568810174` 0 2 0 6 1.39884 5.79884 int7_F0 17.4629177` 1 1 2 12 1.36841 5.92787 int8_F0 7.15863458` 0 2 1 12 1.34995 6.00902 int9_F0 48.8864246` 0 0 4 2 1.28783 6.29917 int10_F0 1e-010` 0 2 2 12 1.22925 6.59969 int11_F0 2.38596019` 0 1 4 12 1.16984 6.93525 int12_F0 0.045716805` 0 2 3 12 1.08451 7.48162 int13_F0 783.451061` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F0, 0.34618`) Strain_L(strainL_F0, 0.10534`) prm e0_F0 = Voigt_FWHM_GL(strainL_F0, strainG_F0) / 4 ; :0.09423` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F0 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(0*cake_spacing + dir_maxamp_H1)))); :2.9445464` peak_type fp I intH1_F0 4.01690867` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F0 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(0*cake_spacing + dir_maxamp_H2)))); :4.80927612` peak_type fp I intH2_F0 1.27088833` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F0 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(0*cake_spacing + dir_maxamp_H3)))); :5.62992164` peak_type fp I intH3_F0 0.950788884` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F0 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(0*cake_spacing + dir_maxamp_H4)))); :3.39648463` peak_type fp I intH4_F0 0.0389173537` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F0, "%2.5f", " %2.5f ") Out(intH2_F0, "%2.5f", " %2.5f ") Out(intH3_F0, "%2.5f", " %2.5f ") Out(intH4_F0, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F0, "%2.5f", " %2.5f ") Out(strainL_F0, "%2.5f", " %2.5f ") Out(e0_F0, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F0, "%2.5f", " %2.5f ") Out(pos_back_F0, "%2.5f", " %2.5f ") Out(pos_back2_F0, "%2.5f", " %2.5f ") Out(pos_back3_F0, "%2.5f", " %2.5f ") Out(int_back1_F0, "%2.5f", " %2.5f ") Out(int_back2_F0, "%2.5f", " %2.5f ") Out(int_back3_F0, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F0, "%3.5f", " %2.5f ") Out(int2_F0, "%3.5f", " %2.5f ") Out(int3_F0, "%3.5f", " %2.5f ") Out(int4_F0, "%3.5f", " %2.5f ") Out(int5_F0, "%3.5f", " %2.5f ") Out(int6_F0, "%3.5f", " %2.5f ") Out(int7_F0, "%3.5f", " %2.5f ") Out(int8_F0, "%3.5f", " %2.5f ") Out(int9_F0, "%3.5f", " %2.5f ") Out(int10_F0, "%3.5f", " %2.5f ") Out(int11_F0, "%3.5f", " %2.5f ") Out(int12_F0, "%3.5f", " %2.5f ") Out(int13_F0, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F1 ********************* '********************************************* xdd FILE_F1 r_exp 14.932 r_exp_dash 16.829 r_wp 4.497 r_wp_dash 5.068 r_p 3.315 r_p_dash 3.843 weighted_Durbin_Watson 0.126 gof 0.301 bkg @ 5.93902182` -3.6286985` Zero_Error(zero_F1, 0.00166`) '***Add the informatioin macro information '***Install the peak shape information Cake_F1_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F1 3.25481643` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F1 19.4780829` xo_Is xo pos_back2_F1 5.10423273` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F1 17.4342742` xo_Is xo pos_back3_F1 6.07716077` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F1 50.1809277` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F1 = ave_Latt_a + amp_max_strain_a*Sin(1*cake_spacing + dir_max_strain) ; : 3.24426`,Latt_c_F1 = ave_Latt_c + amp_max_strain_c*Sin(1*cake_spacing + dir_max_strain) ; : 5.17621`) r_bragg 0.161288284 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F1 79.9116203` 0 0 2 2 2.57565 3.14840 int2_F1 0.176324223` 0 1 1 12 2.45849 3.29847 int3_F1 86.0600487` 0 1 2 12 1.89490 4.27994 int4_F1 0.24430821` 1 1 0 6 1.61524 5.02140 int5_F1 55.0100303` 0 1 3 12 1.46344 5.54262 int6_F1 0.0541250369` 0 2 0 6 1.39884 5.79884 int7_F1 12.8770957` 1 1 2 12 1.36841 5.92787 int8_F1 10.7648579` 0 2 1 12 1.34995 6.00902 int9_F1 51.5207772` 0 0 4 2 1.28783 6.29917 int10_F1 1e-010` 0 2 2 12 1.22925 6.59969 int11_F1 3.87079762` 0 1 4 12 1.16984 6.93525 int12_F1 0.0212393301` 0 2 3 12 1.08451 7.48162 int13_F1 817.987791` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F1, 0.34663`) Strain_L(strainL_F1, 0.10118`) prm e0_F1 = Voigt_FWHM_GL(strainL_F1, strainG_F1) / 4 ; :0.09378` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F1 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(1*cake_spacing + dir_maxamp_H1)))); :2.94498622` peak_type fp I intH1_F1 4.49946646` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F1 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(1*cake_spacing + dir_maxamp_H2)))); :4.80982027` peak_type fp I intH2_F1 1.15417866` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F1 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(1*cake_spacing + dir_maxamp_H3)))); :5.63098382` peak_type fp I intH3_F1 0.896994329` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F1 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(1*cake_spacing + dir_maxamp_H4)))); :3.3969347` peak_type fp I intH4_F1 0.0840037249` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F1, "%2.5f", " %2.5f ") Out(intH2_F1, "%2.5f", " %2.5f ") Out(intH3_F1, "%2.5f", " %2.5f ") Out(intH4_F1, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F1, "%2.5f", " %2.5f ") Out(strainL_F1, "%2.5f", " %2.5f ") Out(e0_F1, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F1, "%2.5f", " %2.5f ") Out(pos_back_F1, "%2.5f", " %2.5f ") Out(pos_back2_F1, "%2.5f", " %2.5f ") Out(pos_back3_F1, "%2.5f", " %2.5f ") Out(int_back1_F1, "%2.5f", " %2.5f ") Out(int_back2_F1, "%2.5f", " %2.5f ") Out(int_back3_F1, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F1, "%3.5f", " %2.5f ") Out(int2_F1, "%3.5f", " %2.5f ") Out(int3_F1, "%3.5f", " %2.5f ") Out(int4_F1, "%3.5f", " %2.5f ") Out(int5_F1, "%3.5f", " %2.5f ") Out(int6_F1, "%3.5f", " %2.5f ") Out(int7_F1, "%3.5f", " %2.5f ") Out(int8_F1, "%3.5f", " %2.5f ") Out(int9_F1, "%3.5f", " %2.5f ") Out(int10_F1, "%3.5f", " %2.5f ") Out(int11_F1, "%3.5f", " %2.5f ") Out(int12_F1, "%3.5f", " %2.5f ") Out(int13_F1, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F2 ********************* '********************************************* xdd FILE_F2 r_exp 14.557 r_exp_dash 16.374 r_wp 3.122 r_wp_dash 3.512 r_p 2.060 r_p_dash 2.383 weighted_Durbin_Watson 0.210 gof 0.214 bkg @ 6.17791041` -3.19592739` Zero_Error(zero_F2, -0.00017`) '***Add the informatioin macro information '***Install the peak shape information Cake_F2_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F2 3.26745416` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F2 21.4610704` xo_Is xo pos_back2_F2 5.1056684` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F2 11.9244949` xo_Is xo pos_back3_F2 6.0868162` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F2 47.335943` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F2 = ave_Latt_a + amp_max_strain_a*Sin(2*cake_spacing + dir_max_strain) ; : 3.24171`,Latt_c_F2 = ave_Latt_c + amp_max_strain_c*Sin(2*cake_spacing + dir_max_strain) ; : 5.17206`) r_bragg 0.0893831459 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F2 49.5540657` 0 0 2 2 2.57565 3.14840 int2_F2 0.172992418` 0 1 1 12 2.45849 3.29847 int3_F2 147.58246` 0 1 2 12 1.89490 4.27994 int4_F2 2.11849354` 1 1 0 6 1.61524 5.02140 int5_F2 44.5130584` 0 1 3 12 1.46344 5.54262 int6_F2 0.428879373` 0 2 0 6 1.39884 5.79884 int7_F2 7.59515313` 1 1 2 12 1.36841 5.92787 int8_F2 26.7910638` 0 2 1 12 1.34995 6.00902 int9_F2 40.873472` 0 0 4 2 1.28783 6.29917 int10_F2 1.00042601e-010` 0 2 2 12 1.22925 6.59969 int11_F2 6.65869582` 0 1 4 12 1.16984 6.93525 int12_F2 0.0229854739` 0 2 3 12 1.08451 7.48162 int13_F2 700.740799` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F2, 0.37065`) Strain_L(strainL_F2, 0.09745`) prm e0_F2 = Voigt_FWHM_GL(strainL_F2, strainG_F2) / 4 ; :0.09893` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F2 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(2*cake_spacing + dir_maxamp_H1)))); :2.94643229` peak_type fp I intH1_F2 4.07652051` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F2 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(2*cake_spacing + dir_maxamp_H2)))); :4.81160908` peak_type fp I intH2_F2 0.971430701` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F2 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(2*cake_spacing + dir_maxamp_H3)))); :5.63447674` peak_type fp I intH3_F2 1.07369218` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F2 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(2*cake_spacing + dir_maxamp_H4)))); :3.39841436` peak_type fp I intH4_F2 0.486989953` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F2, "%2.5f", " %2.5f ") Out(intH2_F2, "%2.5f", " %2.5f ") Out(intH3_F2, "%2.5f", " %2.5f ") Out(intH4_F2, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F2, "%2.5f", " %2.5f ") Out(strainL_F2, "%2.5f", " %2.5f ") Out(e0_F2, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F2, "%2.5f", " %2.5f ") Out(pos_back_F2, "%2.5f", " %2.5f ") Out(pos_back2_F2, "%2.5f", " %2.5f ") Out(pos_back3_F2, "%2.5f", " %2.5f ") Out(int_back1_F2, "%2.5f", " %2.5f ") Out(int_back2_F2, "%2.5f", " %2.5f ") Out(int_back3_F2, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F2, "%3.5f", " %2.5f ") Out(int2_F2, "%3.5f", " %2.5f ") Out(int3_F2, "%3.5f", " %2.5f ") Out(int4_F2, "%3.5f", " %2.5f ") Out(int5_F2, "%3.5f", " %2.5f ") Out(int6_F2, "%3.5f", " %2.5f ") Out(int7_F2, "%3.5f", " %2.5f ") Out(int8_F2, "%3.5f", " %2.5f ") Out(int9_F2, "%3.5f", " %2.5f ") Out(int10_F2, "%3.5f", " %2.5f ") Out(int11_F2, "%3.5f", " %2.5f ") Out(int12_F2, "%3.5f", " %2.5f ") Out(int13_F2, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F3 ********************* '********************************************* xdd FILE_F3 r_exp 14.673 r_exp_dash 16.398 r_wp 3.937 r_wp_dash 4.399 r_p 2.847 r_p_dash 3.262 weighted_Durbin_Watson 0.274 gof 0.268 bkg @ 5.69607991` -3.174295` Zero_Error(zero_F3, 0.00036`) '***Add the informatioin macro information '***Install the peak shape information Cake_F3_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F3 3.2273642` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F3 23.9702946` xo_Is xo pos_back2_F3 5.05` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F3 9.03620748` xo_Is xo pos_back3_F3 6.0684214` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F3 50.0190916` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F3 = ave_Latt_a + amp_max_strain_a*Sin(3*cake_spacing + dir_max_strain) ; : 3.23811`,Latt_c_F3 = ave_Latt_c + amp_max_strain_c*Sin(3*cake_spacing + dir_max_strain) ; : 5.16619`) r_bragg 0.153302989 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F3 40.9086148` 0 0 2 2 2.57565 3.14840 int2_F3 0.29355374` 0 1 1 12 2.45849 3.29847 int3_F3 150.206622` 0 1 2 12 1.89490 4.27994 int4_F3 9.01144098` 1 1 0 6 1.61524 5.02140 int5_F3 35.0261806` 0 1 3 12 1.46344 5.54262 int6_F3 4.04893827` 0 2 0 6 1.39884 5.79884 int7_F3 5.77967963` 1 1 2 12 1.36841 5.92787 int8_F3 39.2144488` 0 2 1 12 1.34995 6.00902 int9_F3 31.095238` 0 0 4 2 1.28783 6.29917 int10_F3 1.00127141e-010` 0 2 2 12 1.22925 6.59969 int11_F3 6.49013762` 0 1 4 12 1.16984 6.93525 int12_F3 0.2258987` 0 2 3 12 1.08451 7.48162 int13_F3 791.008063` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F3, 0.34905`) Strain_L(strainL_F3, 0.09804`) prm e0_F3 = Voigt_FWHM_GL(strainL_F3, strainG_F3) / 4 ; :0.09394` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F3 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(3*cake_spacing + dir_maxamp_H1)))); :2.94849932` peak_type fp I intH1_F3 3.15046318` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F3 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(3*cake_spacing + dir_maxamp_H2)))); :4.81416529` peak_type fp I intH2_F3 0.838910165` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F3 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(3*cake_spacing + dir_maxamp_H3)))); :5.63947113` peak_type fp I intH3_F3 1.21560197` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F3 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(3*cake_spacing + dir_maxamp_H4)))); :3.40052912` peak_type fp I intH4_F3 0.915718063` '***********Unknown peak doublet at about 3.8 degrees************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdU, 0.01704` min 0.001 max 0.15) xo pos_U1_F3 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_U1 + amp_latt_U1*Sin(3*cake_spacing + dir_maxamp_U1)))); :3.77039227` peak_type fp I intU1_F3 0.237215225` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdU, 0.01704` min 0.001 max 0.15) xo pos_U2_F3 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_U2 + amp_latt_U2*Sin(3*cake_spacing + dir_maxamp_U2)))); :3.84567203` peak_type fp I intU2_F3 0.0944716094` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F3, "%2.5f", " %2.5f ") Out(intH2_F3, "%2.5f", " %2.5f ") Out(intH3_F3, "%2.5f", " %2.5f ") Out(intH4_F3, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F3, "%2.5f", " %2.5f ") Out(strainL_F3, "%2.5f", " %2.5f ") Out(e0_F3, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F3, "%2.5f", " %2.5f ") Out(pos_back_F3, "%2.5f", " %2.5f ") Out(pos_back2_F3, "%2.5f", " %2.5f ") Out(pos_back3_F3, "%2.5f", " %2.5f ") Out(int_back1_F3, "%2.5f", " %2.5f ") Out(int_back2_F3, "%2.5f", " %2.5f ") Out(int_back3_F3, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F3, "%3.5f", " %2.5f ") Out(int2_F3, "%3.5f", " %2.5f ") Out(int3_F3, "%3.5f", " %2.5f ") Out(int4_F3, "%3.5f", " %2.5f ") Out(int5_F3, "%3.5f", " %2.5f ") Out(int6_F3, "%3.5f", " %2.5f ") Out(int7_F3, "%3.5f", " %2.5f ") Out(int8_F3, "%3.5f", " %2.5f ") Out(int9_F3, "%3.5f", " %2.5f ") Out(int10_F3, "%3.5f", " %2.5f ") Out(int11_F3, "%3.5f", " %2.5f ") Out(int12_F3, "%3.5f", " %2.5f ") Out(int13_F3, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F4 ********************* '********************************************* xdd FILE_F4 r_exp 14.687 r_exp_dash 16.356 r_wp 4.097 r_wp_dash 4.563 r_p 2.910 r_p_dash 3.321 weighted_Durbin_Watson 0.246 gof 0.279 bkg @ 5.53719874` -3.64521576` Zero_Error(zero_F4, 0.00048`) '***Add the informatioin macro information '***Install the peak shape information Cake_F4_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F4 3.23565019` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F4 23.0208901` xo_Is xo pos_back2_F4 5.09420227` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F4 9.17981157` xo_Is xo pos_back3_F4 6.06206905` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F4 49.1170665` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F4 = ave_Latt_a + amp_max_strain_a*Sin(4*cake_spacing + dir_max_strain) ; : 3.23441`,Latt_c_F4 = ave_Latt_c + amp_max_strain_c*Sin(4*cake_spacing + dir_max_strain) ; : 5.16018`) r_bragg 0.212824977 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F4 35.2062153` 0 0 2 2 2.57565 3.14840 int2_F4 1.42567558` 0 1 1 12 2.45849 3.29847 int3_F4 153.393676` 0 1 2 12 1.89490 4.27994 int4_F4 15.1794653` 1 1 0 6 1.61524 5.02140 int5_F4 30.735547` 0 1 3 12 1.46344 5.54262 int6_F4 14.3848287` 0 2 0 6 1.39884 5.79884 int7_F4 4.65995915` 1 1 2 12 1.36841 5.92787 int8_F4 32.8889419` 0 2 1 12 1.34995 6.00902 int9_F4 28.4386076` 0 0 4 2 1.28783 6.29917 int10_F4 0.130910547` 0 2 2 12 1.22925 6.59969 int11_F4 6.23755456` 0 1 4 12 1.16984 6.93525 int12_F4 1.46862237` 0 2 3 12 1.08451 7.48162 int13_F4 905.249209` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F4, 0.35808`) Strain_L(strainL_F4, 0.09338`) prm e0_F4 = Voigt_FWHM_GL(strainL_F4, strainG_F4) / 4 ; :0.09548` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F4 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(4*cake_spacing + dir_maxamp_H1)))); :2.95063477` peak_type fp I intH1_F4 2.7993028` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F4 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(4*cake_spacing + dir_maxamp_H2)))); :4.81680519` peak_type fp I intH2_F4 0.942456148` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F4 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(4*cake_spacing + dir_maxamp_H3)))); :5.64463277` peak_type fp I intH3_F4 1.12083945` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F4 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(4*cake_spacing + dir_maxamp_H4)))); :3.40271352` peak_type fp I intH4_F4 1.26529735` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F4, "%2.5f", " %2.5f ") Out(intH2_F4, "%2.5f", " %2.5f ") Out(intH3_F4, "%2.5f", " %2.5f ") Out(intH4_F4, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F4, "%2.5f", " %2.5f ") Out(strainL_F4, "%2.5f", " %2.5f ") Out(e0_F4, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F4, "%2.5f", " %2.5f ") Out(pos_back_F4, "%2.5f", " %2.5f ") Out(pos_back2_F4, "%2.5f", " %2.5f ") Out(pos_back3_F4, "%2.5f", " %2.5f ") Out(int_back1_F4, "%2.5f", " %2.5f ") Out(int_back2_F4, "%2.5f", " %2.5f ") Out(int_back3_F4, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F4, "%3.5f", " %2.5f ") Out(int2_F4, "%3.5f", " %2.5f ") Out(int3_F4, "%3.5f", " %2.5f ") Out(int4_F4, "%3.5f", " %2.5f ") Out(int5_F4, "%3.5f", " %2.5f ") Out(int6_F4, "%3.5f", " %2.5f ") Out(int7_F4, "%3.5f", " %2.5f ") Out(int8_F4, "%3.5f", " %2.5f ") Out(int9_F4, "%3.5f", " %2.5f ") Out(int10_F4, "%3.5f", " %2.5f ") Out(int11_F4, "%3.5f", " %2.5f ") Out(int12_F4, "%3.5f", " %2.5f ") Out(int13_F4, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F5 ********************* '********************************************* xdd FILE_F5 r_exp 14.665 r_exp_dash 16.383 r_wp 4.306 r_wp_dash 4.811 r_p 3.000 r_p_dash 3.446 weighted_Durbin_Watson 0.286 gof 0.294 bkg @ 5.80979922` -4.30462643` Zero_Error(zero_F5, 0.00007`) '***Add the informatioin macro information '***Install the peak shape information Cake_F5_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F5 3.27139331` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F5 18.7816864` xo_Is xo pos_back2_F5 5.24973731` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F5 9.40977965` xo_Is xo pos_back3_F5 6.09270382` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F5 48.4202487` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F5 = ave_Latt_a + amp_max_strain_a*Sin(5*cake_spacing + dir_max_strain) ; : 3.23162`,Latt_c_F5 = ave_Latt_c + amp_max_strain_c*Sin(5*cake_spacing + dir_max_strain) ; : 5.15563`) r_bragg 0.207629247 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F5 33.0062121` 0 0 2 2 2.57565 3.14840 int2_F5 13.3479028` 0 1 1 12 2.45849 3.29847 int3_F5 142.688609` 0 1 2 12 1.89490 4.27994 int4_F5 16.5328495` 1 1 0 6 1.61524 5.02140 int5_F5 28.7852043` 0 1 3 12 1.46344 5.54262 int6_F5 19.6749215` 0 2 0 6 1.39884 5.79884 int7_F5 4.32631131` 1 1 2 12 1.36841 5.92787 int8_F5 30.7254922` 0 2 1 12 1.34995 6.00902 int9_F5 26.7982528` 0 0 4 2 1.28783 6.29917 int10_F5 1.80828196` 0 2 2 12 1.22925 6.59969 int11_F5 5.77481611` 0 1 4 12 1.16984 6.93525 int12_F5 3.08368488` 0 2 3 12 1.08451 7.48162 int13_F5 950.653267` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F5, 0.32784`) Strain_L(strainL_F5, 0.10044`) prm e0_F5 = Voigt_FWHM_GL(strainL_F5, strainG_F5) / 4 ; :0.08933` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F5 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(5*cake_spacing + dir_maxamp_H1)))); :2.95226557` peak_type fp I intH1_F5 2.68786806` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F5 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(5*cake_spacing + dir_maxamp_H2)))); :4.81882061` peak_type fp I intH2_F5 0.949402398` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F5 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(5*cake_spacing + dir_maxamp_H3)))); :5.64857595` peak_type fp I intH3_F5 1.12922937` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F5 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(5*cake_spacing + dir_maxamp_H4)))); :3.40438147` peak_type fp I intH4_F5 1.56465879` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F5, "%2.5f", " %2.5f ") Out(intH2_F5, "%2.5f", " %2.5f ") Out(intH3_F5, "%2.5f", " %2.5f ") Out(intH4_F5, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F5, "%2.5f", " %2.5f ") Out(strainL_F5, "%2.5f", " %2.5f ") Out(e0_F5, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F5, "%2.5f", " %2.5f ") Out(pos_back_F5, "%2.5f", " %2.5f ") Out(pos_back2_F5, "%2.5f", " %2.5f ") Out(pos_back3_F5, "%2.5f", " %2.5f ") Out(int_back1_F5, "%2.5f", " %2.5f ") Out(int_back2_F5, "%2.5f", " %2.5f ") Out(int_back3_F5, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F5, "%3.5f", " %2.5f ") Out(int2_F5, "%3.5f", " %2.5f ") Out(int3_F5, "%3.5f", " %2.5f ") Out(int4_F5, "%3.5f", " %2.5f ") Out(int5_F5, "%3.5f", " %2.5f ") Out(int6_F5, "%3.5f", " %2.5f ") Out(int7_F5, "%3.5f", " %2.5f ") Out(int8_F5, "%3.5f", " %2.5f ") Out(int9_F5, "%3.5f", " %2.5f ") Out(int10_F5, "%3.5f", " %2.5f ") Out(int11_F5, "%3.5f", " %2.5f ") Out(int12_F5, "%3.5f", " %2.5f ") Out(int13_F5, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F6 ********************* '********************************************* xdd FILE_F6 r_exp 14.763 r_exp_dash 16.552 r_wp 5.322 r_wp_dash 5.967 r_p 3.923 r_p_dash 4.539 weighted_Durbin_Watson 0.554 gof 0.361 bkg @ 6.00162566` -4.90957482` Zero_Error(zero_F6, 0.00015`) '***Add the informatioin macro information '***Install the peak shape information Cake_F6_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F6 3.28008671` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F6 16.9361167` xo_Is xo pos_back2_F6 5.25` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F6 7.35116936` xo_Is xo pos_back3_F6 6.10830252` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F6 48.4537049` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F6 = ave_Latt_a + amp_max_strain_a*Sin(6*cake_spacing + dir_max_strain) ; : 3.23047`,Latt_c_F6 = ave_Latt_c + amp_max_strain_c*Sin(6*cake_spacing + dir_max_strain) ; : 5.15376`) r_bragg 0.324565483 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F6 31.5423668` 0 0 2 2 2.57565 3.14840 int2_F6 35.3243942` 0 1 1 12 2.45849 3.29847 int3_F6 123.828593` 0 1 2 12 1.89490 4.27994 int4_F6 14.0118511` 1 1 0 6 1.61524 5.02140 int5_F6 26.7440456` 0 1 3 12 1.46344 5.54262 int6_F6 16.7721373` 0 2 0 6 1.39884 5.79884 int7_F6 3.9663012` 1 1 2 12 1.36841 5.92787 int8_F6 32.2751917` 0 2 1 12 1.34995 6.00902 int9_F6 24.3778257` 0 0 4 2 1.28783 6.29917 int10_F6 4.82499061` 0 2 2 12 1.22925 6.59969 int11_F6 4.98974522` 0 1 4 12 1.16984 6.93525 int12_F6 2.94771587` 0 2 3 12 1.08451 7.48162 int13_F6 1004.13861` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F6, 0.33490`) Strain_L(strainL_F6, 0.09754`) prm e0_F6 = Voigt_FWHM_GL(strainL_F6, strainG_F6) / 4 ; :0.09058` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F6 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(6*cake_spacing + dir_maxamp_H1)))); :2.95295257` peak_type fp I intH1_F6 2.82357155` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F6 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(6*cake_spacing + dir_maxamp_H2)))); :4.81966947` peak_type fp I intH2_F6 0.873041405` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F6 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(6*cake_spacing + dir_maxamp_H3)))); :5.65023742` peak_type fp I intH3_F6 1.12190034` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F6 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(6*cake_spacing + dir_maxamp_H4)))); :3.40508405` peak_type fp I intH4_F6 1.40213588` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F6, "%2.5f", " %2.5f ") Out(intH2_F6, "%2.5f", " %2.5f ") Out(intH3_F6, "%2.5f", " %2.5f ") Out(intH4_F6, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F6, "%2.5f", " %2.5f ") Out(strainL_F6, "%2.5f", " %2.5f ") Out(e0_F6, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F6, "%2.5f", " %2.5f ") Out(pos_back_F6, "%2.5f", " %2.5f ") Out(pos_back2_F6, "%2.5f", " %2.5f ") Out(pos_back3_F6, "%2.5f", " %2.5f ") Out(int_back1_F6, "%2.5f", " %2.5f ") Out(int_back2_F6, "%2.5f", " %2.5f ") Out(int_back3_F6, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F6, "%3.5f", " %2.5f ") Out(int2_F6, "%3.5f", " %2.5f ") Out(int3_F6, "%3.5f", " %2.5f ") Out(int4_F6, "%3.5f", " %2.5f ") Out(int5_F6, "%3.5f", " %2.5f ") Out(int6_F6, "%3.5f", " %2.5f ") Out(int7_F6, "%3.5f", " %2.5f ") Out(int8_F6, "%3.5f", " %2.5f ") Out(int9_F6, "%3.5f", " %2.5f ") Out(int10_F6, "%3.5f", " %2.5f ") Out(int11_F6, "%3.5f", " %2.5f ") Out(int12_F6, "%3.5f", " %2.5f ") Out(int13_F6, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F7 ********************* '********************************************* xdd FILE_F7 r_exp 14.753 r_exp_dash 16.691 r_wp 4.294 r_wp_dash 4.858 r_p 2.928 r_p_dash 3.422 weighted_Durbin_Watson 0.257 gof 0.291 bkg @ 6.39085805` -4.21204309` Zero_Error(zero_F7, -0.00015`) '***Add the informatioin macro information '***Install the peak shape information Cake_F7_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F7 3.24907874` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F7 18.6206268` xo_Is xo pos_back2_F7 5.25` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F7 7.96086856` xo_Is xo pos_back3_F7 6.08717817` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F7 43.7348656` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F7 = ave_Latt_a + amp_max_strain_a*Sin(7*cake_spacing + dir_max_strain) ; : 3.23128`,Latt_c_F7 = ave_Latt_c + amp_max_strain_c*Sin(7*cake_spacing + dir_max_strain) ; : 5.15507`) r_bragg 0.24946763 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F7 31.1890356` 0 0 2 2 2.57565 3.14840 int2_F7 15.9432734` 0 1 1 12 2.45849 3.29847 int3_F7 136.927724` 0 1 2 12 1.89490 4.27994 int4_F7 16.3087257` 1 1 0 6 1.61524 5.02140 int5_F7 29.6796386` 0 1 3 12 1.46344 5.54262 int6_F7 19.4644873` 0 2 0 6 1.39884 5.79884 int7_F7 4.06301016` 1 1 2 12 1.36841 5.92787 int8_F7 30.3345289` 0 2 1 12 1.34995 6.00902 int9_F7 25.4680207` 0 0 4 2 1.28783 6.29917 int10_F7 2.18759922` 0 2 2 12 1.22925 6.59969 int11_F7 5.50589551` 0 1 4 12 1.16984 6.93525 int12_F7 3.06929435` 0 2 3 12 1.08451 7.48162 int13_F7 858.607717` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F7, 0.32487`) Strain_L(strainL_F7, 0.10324`) prm e0_F7 = Voigt_FWHM_GL(strainL_F7, strainG_F7) / 4 ; :0.08904` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F7 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(7*cake_spacing + dir_maxamp_H1)))); :2.95251037` peak_type fp I intH1_F7 2.62602256` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F7 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(7*cake_spacing + dir_maxamp_H2)))); :4.81912309` peak_type fp I intH2_F7 0.947223337` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F7 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(7*cake_spacing + dir_maxamp_H3)))); :5.64916795` peak_type fp I intH3_F7 1.09249684` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F7 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(7*cake_spacing + dir_maxamp_H4)))); :3.40463182` peak_type fp I intH4_F7 1.56283361` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F7, "%2.5f", " %2.5f ") Out(intH2_F7, "%2.5f", " %2.5f ") Out(intH3_F7, "%2.5f", " %2.5f ") Out(intH4_F7, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F7, "%2.5f", " %2.5f ") Out(strainL_F7, "%2.5f", " %2.5f ") Out(e0_F7, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F7, "%2.5f", " %2.5f ") Out(pos_back_F7, "%2.5f", " %2.5f ") Out(pos_back2_F7, "%2.5f", " %2.5f ") Out(pos_back3_F7, "%2.5f", " %2.5f ") Out(int_back1_F7, "%2.5f", " %2.5f ") Out(int_back2_F7, "%2.5f", " %2.5f ") Out(int_back3_F7, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F7, "%3.5f", " %2.5f ") Out(int2_F7, "%3.5f", " %2.5f ") Out(int3_F7, "%3.5f", " %2.5f ") Out(int4_F7, "%3.5f", " %2.5f ") Out(int5_F7, "%3.5f", " %2.5f ") Out(int6_F7, "%3.5f", " %2.5f ") Out(int7_F7, "%3.5f", " %2.5f ") Out(int8_F7, "%3.5f", " %2.5f ") Out(int9_F7, "%3.5f", " %2.5f ") Out(int10_F7, "%3.5f", " %2.5f ") Out(int11_F7, "%3.5f", " %2.5f ") Out(int12_F7, "%3.5f", " %2.5f ") Out(int13_F7, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F8 ********************* '********************************************* xdd FILE_F8 r_exp 14.661 r_exp_dash 16.383 r_wp 4.587 r_wp_dash 5.126 r_p 3.435 r_p_dash 3.947 weighted_Durbin_Watson 0.210 gof 0.313 bkg @ 5.81994886` -4.87587751` Zero_Error(zero_F8, 0.00049`) '***Add the informatioin macro information '***Install the peak shape information Cake_F8_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F8 3.22238053` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F8 22.3807534` xo_Is xo pos_back2_F8 5.1925314` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F8 9.12061251` xo_Is xo pos_back3_F8 6.08555975` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F8 54.594339` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F8 = ave_Latt_a + amp_max_strain_a*Sin(8*cake_spacing + dir_max_strain) ; : 3.23383`,Latt_c_F8 = ave_Latt_c + amp_max_strain_c*Sin(8*cake_spacing + dir_max_strain) ; : 5.15922`) r_bragg 0.300617512 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F8 34.9108271` 0 0 2 2 2.57565 3.14840 int2_F8 1.69956773` 0 1 1 12 2.45849 3.29847 int3_F8 149.594529` 0 1 2 12 1.89490 4.27994 int4_F8 14.981339` 1 1 0 6 1.61524 5.02140 int5_F8 29.9601114` 0 1 3 12 1.46344 5.54262 int6_F8 15.5608183` 0 2 0 6 1.39884 5.79884 int7_F8 4.63534771` 1 1 2 12 1.36841 5.92787 int8_F8 32.1891856` 0 2 1 12 1.34995 6.00902 int9_F8 27.8681492` 0 0 4 2 1.28783 6.29917 int10_F8 0.154047397` 0 2 2 12 1.22925 6.59969 int11_F8 6.25777572` 0 1 4 12 1.16984 6.93525 int12_F8 1.70529644` 0 2 3 12 1.08451 7.48162 int13_F8 1080.87717` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F8, 0.34525`) Strain_L(strainL_F8, 0.09230`) prm e0_F8 = Voigt_FWHM_GL(strainL_F8, strainG_F8) / 4 ; :0.09233` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F8 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(8*cake_spacing + dir_maxamp_H1)))); :2.95105832` peak_type fp I intH1_F8 2.73799215` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F8 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(8*cake_spacing + dir_maxamp_H2)))); :4.81732868` peak_type fp I intH2_F8 0.949568377` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F8 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(8*cake_spacing + dir_maxamp_H3)))); :5.64565678` peak_type fp I intH3_F8 1.10660473` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F8 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(8*cake_spacing + dir_maxamp_H4)))); :3.40314674` peak_type fp I intH4_F8 1.29032134` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F8, "%2.5f", " %2.5f ") Out(intH2_F8, "%2.5f", " %2.5f ") Out(intH3_F8, "%2.5f", " %2.5f ") Out(intH4_F8, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F8, "%2.5f", " %2.5f ") Out(strainL_F8, "%2.5f", " %2.5f ") Out(e0_F8, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F8, "%2.5f", " %2.5f ") Out(pos_back_F8, "%2.5f", " %2.5f ") Out(pos_back2_F8, "%2.5f", " %2.5f ") Out(pos_back3_F8, "%2.5f", " %2.5f ") Out(int_back1_F8, "%2.5f", " %2.5f ") Out(int_back2_F8, "%2.5f", " %2.5f ") Out(int_back3_F8, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F8, "%3.5f", " %2.5f ") Out(int2_F8, "%3.5f", " %2.5f ") Out(int3_F8, "%3.5f", " %2.5f ") Out(int4_F8, "%3.5f", " %2.5f ") Out(int5_F8, "%3.5f", " %2.5f ") Out(int6_F8, "%3.5f", " %2.5f ") Out(int7_F8, "%3.5f", " %2.5f ") Out(int8_F8, "%3.5f", " %2.5f ") Out(int9_F8, "%3.5f", " %2.5f ") Out(int10_F8, "%3.5f", " %2.5f ") Out(int11_F8, "%3.5f", " %2.5f ") Out(int12_F8, "%3.5f", " %2.5f ") Out(int13_F8, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F9 ********************* '********************************************* xdd FILE_F9 r_exp 14.682 r_exp_dash 16.513 r_wp 4.777 r_wp_dash 5.372 r_p 3.628 r_p_dash 4.204 weighted_Durbin_Watson 0.210 gof 0.325 bkg @ 6.12375008` -4.80504837` Zero_Error(zero_F9, 0.00061`) '***Add the informatioin macro information '***Install the peak shape information Cake_F9_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F9 3.23450157` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F9 21.3483371` xo_Is xo pos_back2_F9 5.05` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F9 11.0115165` xo_Is xo pos_back3_F9 6.09200093` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F9 54.1624203` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F9 = ave_Latt_a + amp_max_strain_a*Sin(9*cake_spacing + dir_max_strain) ; : 3.23743`,Latt_c_F9 = ave_Latt_c + amp_max_strain_c*Sin(9*cake_spacing + dir_max_strain) ; : 5.16509`) r_bragg 0.195076338 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F9 40.1889595` 0 0 2 2 2.57565 3.14840 int2_F9 0.312214523` 0 1 1 12 2.45849 3.29847 int3_F9 143.981864` 0 1 2 12 1.89490 4.27994 int4_F9 10.3353657` 1 1 0 6 1.61524 5.02140 int5_F9 33.0618041` 0 1 3 12 1.46344 5.54262 int6_F9 5.0323045` 0 2 0 6 1.39884 5.79884 int7_F9 5.79389674` 1 1 2 12 1.36841 5.92787 int8_F9 38.9160491` 0 2 1 12 1.34995 6.00902 int9_F9 30.5471857` 0 0 4 2 1.28783 6.29917 int10_F9 1.01231842e-010` 0 2 2 12 1.22925 6.59969 int11_F9 6.27008005` 0 1 4 12 1.16984 6.93525 int12_F9 0.286419864` 0 2 3 12 1.08451 7.48162 int13_F9 970.698911` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F9, 0.35605`) Strain_L(strainL_F9, 0.09721`) prm e0_F9 = Voigt_FWHM_GL(strainL_F9, strainG_F9) / 4 ; :0.09547` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F9 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(9*cake_spacing + dir_maxamp_H1)))); :2.9489877` peak_type fp I intH1_F9 3.07111283` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F9 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(9*cake_spacing + dir_maxamp_H2)))); :4.81476912` peak_type fp I intH2_F9 0.843323031` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F9 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(9*cake_spacing + dir_maxamp_H3)))); :5.64065143` peak_type fp I intH3_F9 1.21845595` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F9 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(9*cake_spacing + dir_maxamp_H4)))); :3.40102872` peak_type fp I intH4_F9 0.92284319` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F9, "%2.5f", " %2.5f ") Out(intH2_F9, "%2.5f", " %2.5f ") Out(intH3_F9, "%2.5f", " %2.5f ") Out(intH4_F9, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F9, "%2.5f", " %2.5f ") Out(strainL_F9, "%2.5f", " %2.5f ") Out(e0_F9, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F9, "%2.5f", " %2.5f ") Out(pos_back_F9, "%2.5f", " %2.5f ") Out(pos_back2_F9, "%2.5f", " %2.5f ") Out(pos_back3_F9, "%2.5f", " %2.5f ") Out(int_back1_F9, "%2.5f", " %2.5f ") Out(int_back2_F9, "%2.5f", " %2.5f ") Out(int_back3_F9, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F9, "%3.5f", " %2.5f ") Out(int2_F9, "%3.5f", " %2.5f ") Out(int3_F9, "%3.5f", " %2.5f ") Out(int4_F9, "%3.5f", " %2.5f ") Out(int5_F9, "%3.5f", " %2.5f ") Out(int6_F9, "%3.5f", " %2.5f ") Out(int7_F9, "%3.5f", " %2.5f ") Out(int8_F9, "%3.5f", " %2.5f ") Out(int9_F9, "%3.5f", " %2.5f ") Out(int10_F9, "%3.5f", " %2.5f ") Out(int11_F9, "%3.5f", " %2.5f ") Out(int12_F9, "%3.5f", " %2.5f ") Out(int13_F9, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F10 ********************* '********************************************* xdd FILE_F10 r_exp 14.423 r_exp_dash 16.247 r_wp 2.925 r_wp_dash 3.294 r_p 1.980 r_p_dash 2.299 weighted_Durbin_Watson 0.223 gof 0.203 bkg @ 6.43024104` -4.56759457` Zero_Error(zero_F10, -0.00149`) '***Add the informatioin macro information '***Install the peak shape information Cake_F10_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F10 3.30699948` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F10 23.2899632` xo_Is xo pos_back2_F10 5.20487392` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F10 13.0618219` xo_Is xo pos_back3_F10 6.150446` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F10 50.9220422` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F10 = ave_Latt_a + amp_max_strain_a*Sin(10*cake_spacing + dir_max_strain) ; : 3.24112`,Latt_c_F10 = ave_Latt_c + amp_max_strain_c*Sin(10*cake_spacing + dir_max_strain) ; : 5.17111`) r_bragg 0.13123575 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F10 47.2165058` 0 0 2 2 2.57565 3.14840 int2_F10 0.187885185` 0 1 1 12 2.45849 3.29847 int3_F10 153.493022` 0 1 2 12 1.89490 4.27994 int4_F10 2.71317209` 1 1 0 6 1.61524 5.02140 int5_F10 40.710393` 0 1 3 12 1.46344 5.54262 int6_F10 0.516441246` 0 2 0 6 1.39884 5.79884 int7_F10 7.23540006` 1 1 2 12 1.36841 5.92787 int8_F10 29.5303743` 0 2 1 12 1.34995 6.00902 int9_F10 39.1225396` 0 0 4 2 1.28783 6.29917 int10_F10 1e-010` 0 2 2 12 1.22925 6.59969 int11_F10 6.88097239` 0 1 4 12 1.16984 6.93525 int12_F10 0.0415427239` 0 2 3 12 1.08451 7.48162 int13_F10 884.326665` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F10, 0.33737`) Strain_L(strainL_F10, 0.10553`) prm e0_F10 = Voigt_FWHM_GL(strainL_F10, strainG_F10) / 4 ; :0.09223` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F10 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(10*cake_spacing + dir_maxamp_H1)))); :2.94685464` peak_type fp I intH1_F10 3.92663285` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F10 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(10*cake_spacing + dir_maxamp_H2)))); :4.81213145` peak_type fp I intH2_F10 0.863568284` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F10 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(10*cake_spacing + dir_maxamp_H3)))); :5.63549707` peak_type fp I intH3_F10 1.12016298` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F10 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(10*cake_spacing + dir_maxamp_H4)))); :3.39884648` peak_type fp I intH4_F10 0.601630215` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F10, "%2.5f", " %2.5f ") Out(intH2_F10, "%2.5f", " %2.5f ") Out(intH3_F10, "%2.5f", " %2.5f ") Out(intH4_F10, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F10, "%2.5f", " %2.5f ") Out(strainL_F10, "%2.5f", " %2.5f ") Out(e0_F10, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F10, "%2.5f", " %2.5f ") Out(pos_back_F10, "%2.5f", " %2.5f ") Out(pos_back2_F10, "%2.5f", " %2.5f ") Out(pos_back3_F10, "%2.5f", " %2.5f ") Out(int_back1_F10, "%2.5f", " %2.5f ") Out(int_back2_F10, "%2.5f", " %2.5f ") Out(int_back3_F10, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F10, "%3.5f", " %2.5f ") Out(int2_F10, "%3.5f", " %2.5f ") Out(int3_F10, "%3.5f", " %2.5f ") Out(int4_F10, "%3.5f", " %2.5f ") Out(int5_F10, "%3.5f", " %2.5f ") Out(int6_F10, "%3.5f", " %2.5f ") Out(int7_F10, "%3.5f", " %2.5f ") Out(int8_F10, "%3.5f", " %2.5f ") Out(int9_F10, "%3.5f", " %2.5f ") Out(int10_F10, "%3.5f", " %2.5f ") Out(int11_F10, "%3.5f", " %2.5f ") Out(int12_F10, "%3.5f", " %2.5f ") Out(int13_F10, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F11 ********************* '********************************************* xdd FILE_F11 r_exp 14.674 r_exp_dash 16.227 r_wp 2.880 r_wp_dash 3.184 r_p 1.922 r_p_dash 2.179 weighted_Durbin_Watson 0.182 gof 0.196 bkg @ 5.27810998` -5.51169884` Zero_Error(zero_F11, -0.00094`) '***Add the informatioin macro information '***Install the peak shape information Cake_F11_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F11 3.2567831` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F11 23.8760178` xo_Is xo pos_back2_F11 5.14077395` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F11 21.9109794` xo_Is xo pos_back3_F11 6.17232973` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F11 60.9178481` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F11 = ave_Latt_a + amp_max_strain_a*Sin(11*cake_spacing + dir_max_strain) ; : 3.24392`,Latt_c_F11 = ave_Latt_c + amp_max_strain_c*Sin(11*cake_spacing + dir_max_strain) ; : 5.17566`) r_bragg 0.0982632996 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F11 75.9674335` 0 0 2 2 2.57565 3.14840 int2_F11 0.191693196` 0 1 1 12 2.45849 3.29847 int3_F11 98.9783146` 0 1 2 12 1.89490 4.27994 int4_F11 0.327035826` 1 1 0 6 1.61524 5.02140 int5_F11 52.0115907` 0 1 3 12 1.46344 5.54262 int6_F11 0.0590581829` 0 2 0 6 1.39884 5.79884 int7_F11 11.8126712` 1 1 2 12 1.36841 5.92787 int8_F11 12.7611482` 0 2 1 12 1.34995 6.00902 int9_F11 51.7318686` 0 0 4 2 1.28783 6.29917 int10_F11 1.00205289e-010` 0 2 2 12 1.22925 6.59969 int11_F11 4.69594076` 0 1 4 12 1.16984 6.93525 int12_F11 0.0232225862` 0 2 3 12 1.08451 7.48162 int13_F11 1011.45969` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F11, 0.32925`) Strain_L(strainL_F11, 0.11436`) prm e0_F11 = Voigt_FWHM_GL(strainL_F11, strainG_F11) / 4 ; :0.09165` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F11 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(11*cake_spacing + dir_maxamp_H1)))); :2.94522981` peak_type fp I intH1_F11 4.85725166` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F11 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(11*cake_spacing + dir_maxamp_H2)))); :4.81012162` peak_type fp I intH2_F11 1.11102138` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F11 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(11*cake_spacing + dir_maxamp_H3)))); :5.63157213` peak_type fp I intH3_F11 0.983323053` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F11 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(11*cake_spacing + dir_maxamp_H4)))); :3.39718396` peak_type fp I intH4_F11 0.169501628` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F11, "%2.5f", " %2.5f ") Out(intH2_F11, "%2.5f", " %2.5f ") Out(intH3_F11, "%2.5f", " %2.5f ") Out(intH4_F11, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F11, "%2.5f", " %2.5f ") Out(strainL_F11, "%2.5f", " %2.5f ") Out(e0_F11, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F11, "%2.5f", " %2.5f ") Out(pos_back_F11, "%2.5f", " %2.5f ") Out(pos_back2_F11, "%2.5f", " %2.5f ") Out(pos_back3_F11, "%2.5f", " %2.5f ") Out(int_back1_F11, "%2.5f", " %2.5f ") Out(int_back2_F11, "%2.5f", " %2.5f ") Out(int_back3_F11, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F11, "%3.5f", " %2.5f ") Out(int2_F11, "%3.5f", " %2.5f ") Out(int3_F11, "%3.5f", " %2.5f ") Out(int4_F11, "%3.5f", " %2.5f ") Out(int5_F11, "%3.5f", " %2.5f ") Out(int6_F11, "%3.5f", " %2.5f ") Out(int7_F11, "%3.5f", " %2.5f ") Out(int8_F11, "%3.5f", " %2.5f ") Out(int9_F11, "%3.5f", " %2.5f ") Out(int10_F11, "%3.5f", " %2.5f ") Out(int11_F11, "%3.5f", " %2.5f ") Out(int12_F11, "%3.5f", " %2.5f ") Out(int13_F11, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F12 ********************* '********************************************* xdd FILE_F12 r_exp 14.812 r_exp_dash 16.466 r_wp 3.312 r_wp_dash 3.682 r_p 2.392 r_p_dash 2.727 weighted_Durbin_Watson 0.615 gof 0.224 bkg @ 5.38486095` -5.00158685` Zero_Error(zero_F12, -0.00071`) '***Add the informatioin macro information '***Install the peak shape information Cake_F12_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F12 3.2264002` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F12 22.8894582` xo_Is xo pos_back2_F12 5.14636475` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F12 26.6744699` xo_Is xo pos_back3_F12 6.17216044` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F12 55.4197534` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F12 = ave_Latt_a + amp_max_strain_a*Sin(12*cake_spacing + dir_max_strain) ; : 3.24506`,Latt_c_F12 = ave_Latt_c + amp_max_strain_c*Sin(12*cake_spacing + dir_max_strain) ; : 5.17753`) r_bragg 0.0902996948 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F12 107.61496` 0 0 2 2 2.57565 3.14840 int2_F12 0.189734369` 0 1 1 12 2.45849 3.29847 int3_F12 58.6671108` 0 1 2 12 1.89490 4.27994 int4_F12 0.111841259` 1 1 0 6 1.61524 5.02140 int5_F12 57.150594` 0 1 3 12 1.46344 5.54262 int6_F12 0.0612170827` 0 2 0 6 1.39884 5.79884 int7_F12 16.6628563` 1 1 2 12 1.36841 5.92787 int8_F12 7.69960568` 0 2 1 12 1.34995 6.00902 int9_F12 49.6662436` 0 0 4 2 1.28783 6.29917 int10_F12 1e-010` 0 2 2 12 1.22925 6.59969 int11_F12 2.87352538` 0 1 4 12 1.16984 6.93525 int12_F12 0.0395394265` 0 2 3 12 1.08451 7.48162 int13_F12 1011.99764` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F12, 0.32884`) Strain_L(strainL_F12, 0.10993`) prm e0_F12 = Voigt_FWHM_GL(strainL_F12, strainG_F12) / 4 ; :0.09090` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F12 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(12*cake_spacing + dir_maxamp_H1)))); :2.9445464` peak_type fp I intH1_F12 4.25476012` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F12 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(12*cake_spacing + dir_maxamp_H2)))); :4.80927612` peak_type fp I intH2_F12 1.21536102` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F12 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(12*cake_spacing + dir_maxamp_H3)))); :5.62992164` peak_type fp I intH3_F12 0.951200897` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F12 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(12*cake_spacing + dir_maxamp_H4)))); :3.39648463` peak_type fp I intH4_F12 2.81290805e-010` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F12, "%2.5f", " %2.5f ") Out(intH2_F12, "%2.5f", " %2.5f ") Out(intH3_F12, "%2.5f", " %2.5f ") Out(intH4_F12, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F12, "%2.5f", " %2.5f ") Out(strainL_F12, "%2.5f", " %2.5f ") Out(e0_F12, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F12, "%2.5f", " %2.5f ") Out(pos_back_F12, "%2.5f", " %2.5f ") Out(pos_back2_F12, "%2.5f", " %2.5f ") Out(pos_back3_F12, "%2.5f", " %2.5f ") Out(int_back1_F12, "%2.5f", " %2.5f ") Out(int_back2_F12, "%2.5f", " %2.5f ") Out(int_back3_F12, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F12, "%3.5f", " %2.5f ") Out(int2_F12, "%3.5f", " %2.5f ") Out(int3_F12, "%3.5f", " %2.5f ") Out(int4_F12, "%3.5f", " %2.5f ") Out(int5_F12, "%3.5f", " %2.5f ") Out(int6_F12, "%3.5f", " %2.5f ") Out(int7_F12, "%3.5f", " %2.5f ") Out(int8_F12, "%3.5f", " %2.5f ") Out(int9_F12, "%3.5f", " %2.5f ") Out(int10_F12, "%3.5f", " %2.5f ") Out(int11_F12, "%3.5f", " %2.5f ") Out(int12_F12, "%3.5f", " %2.5f ") Out(int13_F12, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F13 ********************* '********************************************* xdd FILE_F13 r_exp 14.703 r_exp_dash 16.692 r_wp 2.731 r_wp_dash 3.100 r_p 1.828 r_p_dash 2.140 weighted_Durbin_Watson 0.164 gof 0.186 bkg @ 6.49248163` -4.07702381` Zero_Error(zero_F13, -0.00016`) '***Add the informatioin macro information '***Install the peak shape information Cake_F13_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F13 3.23591539` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F13 22.1921094` xo_Is xo pos_back2_F13 5.17167884` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F13 21.9538023` xo_Is xo pos_back3_F13 6.1532172` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F13 45.8269114` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F13 = ave_Latt_a + amp_max_strain_a*Sin(13*cake_spacing + dir_max_strain) ; : 3.24426`,Latt_c_F13 = ave_Latt_c + amp_max_strain_c*Sin(13*cake_spacing + dir_max_strain) ; : 5.17621`) r_bragg 0.0760483846 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F13 79.7014921` 0 0 2 2 2.57565 3.14840 int2_F13 0.156280356` 0 1 1 12 2.45849 3.29847 int3_F13 93.0178759` 0 1 2 12 1.89490 4.27994 int4_F13 0.264115146` 1 1 0 6 1.61524 5.02140 int5_F13 54.7581325` 0 1 3 12 1.46344 5.54262 int6_F13 0.0765253738` 0 2 0 6 1.39884 5.79884 int7_F13 12.2547351` 1 1 2 12 1.36841 5.92787 int8_F13 11.6898277` 0 2 1 12 1.34995 6.00902 int9_F13 50.3672457` 0 0 4 2 1.28783 6.29917 int10_F13 1e-010` 0 2 2 12 1.22925 6.59969 int11_F13 4.35274554` 0 1 4 12 1.16984 6.93525 int12_F13 0.0178307643` 0 2 3 12 1.08451 7.48162 int13_F13 822.357682` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F13, 0.33141`) Strain_L(strainL_F13, 0.10988`) prm e0_F13 = Voigt_FWHM_GL(strainL_F13, strainG_F13) / 4 ; :0.09148` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F13 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(13*cake_spacing + dir_maxamp_H1)))); :2.94498623` peak_type fp I intH1_F13 4.69899276` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F13 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(13*cake_spacing + dir_maxamp_H2)))); :4.80982028` peak_type fp I intH2_F13 1.15145313` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F13 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(13*cake_spacing + dir_maxamp_H3)))); :5.63098384` peak_type fp I intH3_F13 1.02269387` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F13 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(13*cake_spacing + dir_maxamp_H4)))); :3.39693471` peak_type fp I intH4_F13 0.121581459` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F13, "%2.5f", " %2.5f ") Out(intH2_F13, "%2.5f", " %2.5f ") Out(intH3_F13, "%2.5f", " %2.5f ") Out(intH4_F13, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F13, "%2.5f", " %2.5f ") Out(strainL_F13, "%2.5f", " %2.5f ") Out(e0_F13, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F13, "%2.5f", " %2.5f ") Out(pos_back_F13, "%2.5f", " %2.5f ") Out(pos_back2_F13, "%2.5f", " %2.5f ") Out(pos_back3_F13, "%2.5f", " %2.5f ") Out(int_back1_F13, "%2.5f", " %2.5f ") Out(int_back2_F13, "%2.5f", " %2.5f ") Out(int_back3_F13, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F13, "%3.5f", " %2.5f ") Out(int2_F13, "%3.5f", " %2.5f ") Out(int3_F13, "%3.5f", " %2.5f ") Out(int4_F13, "%3.5f", " %2.5f ") Out(int5_F13, "%3.5f", " %2.5f ") Out(int6_F13, "%3.5f", " %2.5f ") Out(int7_F13, "%3.5f", " %2.5f ") Out(int8_F13, "%3.5f", " %2.5f ") Out(int9_F13, "%3.5f", " %2.5f ") Out(int10_F13, "%3.5f", " %2.5f ") Out(int11_F13, "%3.5f", " %2.5f ") Out(int12_F13, "%3.5f", " %2.5f ") Out(int13_F13, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F14 ********************* '********************************************* xdd FILE_F14 r_exp 14.252 r_exp_dash 16.171 r_wp 2.770 r_wp_dash 3.143 r_p 1.906 r_p_dash 2.232 weighted_Durbin_Watson 0.143 gof 0.194 bkg @ 6.91384845` -3.98815069` Zero_Error(zero_F14, -0.00049`) '***Add the informatioin macro information '***Install the peak shape information Cake_F14_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F14 3.24079984` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F14 25.3758819` xo_Is xo pos_back2_F14 5.15775451` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F14 14.1122842` xo_Is xo pos_back3_F14 6.11338115` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F14 47.2237245` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F14 = ave_Latt_a + amp_max_strain_a*Sin(14*cake_spacing + dir_max_strain) ; : 3.24171`,Latt_c_F14 = ave_Latt_c + amp_max_strain_c*Sin(14*cake_spacing + dir_max_strain) ; : 5.17206`) r_bragg 0.111368891 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F14 49.9506909` 0 0 2 2 2.57565 3.14840 int2_F14 0.139985327` 0 1 1 12 2.45849 3.29847 int3_F14 153.296129` 0 1 2 12 1.89490 4.27994 int4_F14 2.28116088` 1 1 0 6 1.61524 5.02140 int5_F14 44.1106919` 0 1 3 12 1.46344 5.54262 int6_F14 0.431835868` 0 2 0 6 1.39884 5.79884 int7_F14 7.58755526` 1 1 2 12 1.36841 5.92787 int8_F14 28.4745568` 0 2 1 12 1.34995 6.00902 int9_F14 40.6450487` 0 0 4 2 1.28783 6.29917 int10_F14 1.0013149e-010` 0 2 2 12 1.22925 6.59969 int11_F14 6.83134921` 0 1 4 12 1.16984 6.93525 int12_F14 0.0327544119` 0 2 3 12 1.08451 7.48162 int13_F14 727.034226` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F14, 0.36856`) Strain_L(strainL_F14, 0.10060`) prm e0_F14 = Voigt_FWHM_GL(strainL_F14, strainG_F14) / 4 ; :0.09882` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F14 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(14*cake_spacing + dir_maxamp_H1)))); :2.9464323` peak_type fp I intH1_F14 4.22894526` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F14 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(14*cake_spacing + dir_maxamp_H2)))); :4.81160909` peak_type fp I intH2_F14 0.940114153` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F14 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(14*cake_spacing + dir_maxamp_H3)))); :5.63447677` peak_type fp I intH3_F14 1.13794049` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F14 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(14*cake_spacing + dir_maxamp_H4)))); :3.39841437` peak_type fp I intH4_F14 0.553078285` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F14, "%2.5f", " %2.5f ") Out(intH2_F14, "%2.5f", " %2.5f ") Out(intH3_F14, "%2.5f", " %2.5f ") Out(intH4_F14, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F14, "%2.5f", " %2.5f ") Out(strainL_F14, "%2.5f", " %2.5f ") Out(e0_F14, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F14, "%2.5f", " %2.5f ") Out(pos_back_F14, "%2.5f", " %2.5f ") Out(pos_back2_F14, "%2.5f", " %2.5f ") Out(pos_back3_F14, "%2.5f", " %2.5f ") Out(int_back1_F14, "%2.5f", " %2.5f ") Out(int_back2_F14, "%2.5f", " %2.5f ") Out(int_back3_F14, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F14, "%3.5f", " %2.5f ") Out(int2_F14, "%3.5f", " %2.5f ") Out(int3_F14, "%3.5f", " %2.5f ") Out(int4_F14, "%3.5f", " %2.5f ") Out(int5_F14, "%3.5f", " %2.5f ") Out(int6_F14, "%3.5f", " %2.5f ") Out(int7_F14, "%3.5f", " %2.5f ") Out(int8_F14, "%3.5f", " %2.5f ") Out(int9_F14, "%3.5f", " %2.5f ") Out(int10_F14, "%3.5f", " %2.5f ") Out(int11_F14, "%3.5f", " %2.5f ") Out(int12_F14, "%3.5f", " %2.5f ") Out(int13_F14, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F15 ********************* '********************************************* xdd FILE_F15 r_exp 14.398 r_exp_dash 16.284 r_wp 2.631 r_wp_dash 2.975 r_p 1.826 r_p_dash 2.126 weighted_Durbin_Watson 0.249 gof 0.183 bkg @ 6.54739178` -4.12698018` Zero_Error(zero_F15, 0.00013`) '***Add the informatioin macro information '***Install the peak shape information Cake_F15_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F15 3.22751089` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F15 27.7050688` xo_Is xo pos_back2_F15 5.05` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F15 11.0750541` xo_Is xo pos_back3_F15 6.09743124` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F15 50.3921476` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F15 = ave_Latt_a + amp_max_strain_a*Sin(15*cake_spacing + dir_max_strain) ; : 3.23811`,Latt_c_F15 = ave_Latt_c + amp_max_strain_c*Sin(15*cake_spacing + dir_max_strain) ; : 5.16619`) r_bragg 0.121475342 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F15 40.5176886` 0 0 2 2 2.57565 3.14840 int2_F15 0.269595093` 0 1 1 12 2.45849 3.29847 int3_F15 152.15677` 0 1 2 12 1.89490 4.27994 int4_F15 9.37237454` 1 1 0 6 1.61524 5.02140 int5_F15 35.2159048` 0 1 3 12 1.46344 5.54262 int6_F15 4.28510385` 0 2 0 6 1.39884 5.79884 int7_F15 5.8645414` 1 1 2 12 1.36841 5.92787 int8_F15 40.5297869` 0 2 1 12 1.34995 6.00902 int9_F15 31.367731` 0 0 4 2 1.28783 6.29917 int10_F15 1.00204424e-010` 0 2 2 12 1.22925 6.59969 int11_F15 6.50675364` 0 1 4 12 1.16984 6.93525 int12_F15 0.251372742` 0 2 3 12 1.08451 7.48162 int13_F15 841.846581` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F15, 0.36936`) Strain_L(strainL_F15, 0.09783`) prm e0_F15 = Voigt_FWHM_GL(strainL_F15, strainG_F15) / 4 ; :0.09867` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F15 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(15*cake_spacing + dir_maxamp_H1)))); :2.94849934` peak_type fp I intH1_F15 3.19820987` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F15 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(15*cake_spacing + dir_maxamp_H2)))); :4.8141653` peak_type fp I intH2_F15 0.859111179` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F15 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(15*cake_spacing + dir_maxamp_H3)))); :5.63947116` peak_type fp I intH3_F15 1.32301785` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F15 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(15*cake_spacing + dir_maxamp_H4)))); :3.40052913` peak_type fp I intH4_F15 0.954345283` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F15, "%2.5f", " %2.5f ") Out(intH2_F15, "%2.5f", " %2.5f ") Out(intH3_F15, "%2.5f", " %2.5f ") Out(intH4_F15, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F15, "%2.5f", " %2.5f ") Out(strainL_F15, "%2.5f", " %2.5f ") Out(e0_F15, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F15, "%2.5f", " %2.5f ") Out(pos_back_F15, "%2.5f", " %2.5f ") Out(pos_back2_F15, "%2.5f", " %2.5f ") Out(pos_back3_F15, "%2.5f", " %2.5f ") Out(int_back1_F15, "%2.5f", " %2.5f ") Out(int_back2_F15, "%2.5f", " %2.5f ") Out(int_back3_F15, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F15, "%3.5f", " %2.5f ") Out(int2_F15, "%3.5f", " %2.5f ") Out(int3_F15, "%3.5f", " %2.5f ") Out(int4_F15, "%3.5f", " %2.5f ") Out(int5_F15, "%3.5f", " %2.5f ") Out(int6_F15, "%3.5f", " %2.5f ") Out(int7_F15, "%3.5f", " %2.5f ") Out(int8_F15, "%3.5f", " %2.5f ") Out(int9_F15, "%3.5f", " %2.5f ") Out(int10_F15, "%3.5f", " %2.5f ") Out(int11_F15, "%3.5f", " %2.5f ") Out(int12_F15, "%3.5f", " %2.5f ") Out(int13_F15, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F16 ********************* '********************************************* xdd FILE_F16 r_exp 14.474 r_exp_dash 16.262 r_wp 2.583 r_wp_dash 2.902 r_p 1.804 r_p_dash 2.082 weighted_Durbin_Watson 0.167 gof 0.178 bkg @ 6.14895246` -4.54979902` Zero_Error(zero_F16, 0.00007`) '***Add the informatioin macro information '***Install the peak shape information Cake_F16_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F16 3.22529728` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F16 26.9001137` xo_Is xo pos_back2_F16 5.06766707` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F16 13.0256608` xo_Is xo pos_back3_F16 6.09880969` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F16 50.8591632` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F16 = ave_Latt_a + amp_max_strain_a*Sin(16*cake_spacing + dir_max_strain) ; : 3.23441`,Latt_c_F16 = ave_Latt_c + amp_max_strain_c*Sin(16*cake_spacing + dir_max_strain) ; : 5.16018`) r_bragg 0.197823145 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F16 34.7793326` 0 0 2 2 2.57565 3.14840 int2_F16 1.27650447` 0 1 1 12 2.45849 3.29847 int3_F16 151.866486` 0 1 2 12 1.89490 4.27994 int4_F16 15.4350762` 1 1 0 6 1.61524 5.02140 int5_F16 30.6630916` 0 1 3 12 1.46344 5.54262 int6_F16 14.9691766` 0 2 0 6 1.39884 5.79884 int7_F16 4.80773705` 1 1 2 12 1.36841 5.92787 int8_F16 33.7647783` 0 2 1 12 1.34995 6.00902 int9_F16 28.7943947` 0 0 4 2 1.28783 6.29917 int10_F16 0.112136367` 0 2 2 12 1.22925 6.59969 int11_F16 6.27833068` 0 1 4 12 1.16984 6.93525 int12_F16 1.55585692` 0 2 3 12 1.08451 7.48162 int13_F16 969.153898` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F16, 0.35046`) Strain_L(strainL_F16, 0.10317`) prm e0_F16 = Voigt_FWHM_GL(strainL_F16, strainG_F16) / 4 ; :0.09493` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F16 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(16*cake_spacing + dir_maxamp_H1)))); :2.95063478` peak_type fp I intH1_F16 2.81668301` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F16 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(16*cake_spacing + dir_maxamp_H2)))); :4.8168052` peak_type fp I intH2_F16 0.93214052` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F16 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(16*cake_spacing + dir_maxamp_H3)))); :5.6446328` peak_type fp I intH3_F16 1.17832394` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F16 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(16*cake_spacing + dir_maxamp_H4)))); :3.40271353` peak_type fp I intH4_F16 1.26817189` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F16, "%2.5f", " %2.5f ") Out(intH2_F16, "%2.5f", " %2.5f ") Out(intH3_F16, "%2.5f", " %2.5f ") Out(intH4_F16, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F16, "%2.5f", " %2.5f ") Out(strainL_F16, "%2.5f", " %2.5f ") Out(e0_F16, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F16, "%2.5f", " %2.5f ") Out(pos_back_F16, "%2.5f", " %2.5f ") Out(pos_back2_F16, "%2.5f", " %2.5f ") Out(pos_back3_F16, "%2.5f", " %2.5f ") Out(int_back1_F16, "%2.5f", " %2.5f ") Out(int_back2_F16, "%2.5f", " %2.5f ") Out(int_back3_F16, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F16, "%3.5f", " %2.5f ") Out(int2_F16, "%3.5f", " %2.5f ") Out(int3_F16, "%3.5f", " %2.5f ") Out(int4_F16, "%3.5f", " %2.5f ") Out(int5_F16, "%3.5f", " %2.5f ") Out(int6_F16, "%3.5f", " %2.5f ") Out(int7_F16, "%3.5f", " %2.5f ") Out(int8_F16, "%3.5f", " %2.5f ") Out(int9_F16, "%3.5f", " %2.5f ") Out(int10_F16, "%3.5f", " %2.5f ") Out(int11_F16, "%3.5f", " %2.5f ") Out(int12_F16, "%3.5f", " %2.5f ") Out(int13_F16, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F17 ********************* '********************************************* xdd FILE_F17 r_exp 14.527 r_exp_dash 16.541 r_wp 3.039 r_wp_dash 3.460 r_p 2.275 r_p_dash 2.675 weighted_Durbin_Watson 0.177 gof 0.209 bkg @ 6.82417236` -3.9610436` Zero_Error(zero_F17, 0.00054`) '***Add the informatioin macro information '***Install the peak shape information Cake_F17_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F17 3.23231616` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F17 23.9879051` xo_Is xo pos_back2_F17 5.24999988` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F17 9.89752442` xo_Is xo pos_back3_F17 6.09443584` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F17 41.6794594` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F17 = ave_Latt_a + amp_max_strain_a*Sin(17*cake_spacing + dir_max_strain) ; : 3.23162`,Latt_c_F17 = ave_Latt_c + amp_max_strain_c*Sin(17*cake_spacing + dir_max_strain) ; : 5.15563`) r_bragg 0.221642801 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F17 32.4689193` 0 0 2 2 2.57565 3.14840 int2_F17 13.646295` 0 1 1 12 2.45849 3.29847 int3_F17 142.347666` 0 1 2 12 1.89490 4.27994 int4_F17 16.637301` 1 1 0 6 1.61524 5.02140 int5_F17 28.6697114` 0 1 3 12 1.46344 5.54262 int6_F17 19.9129879` 0 2 0 6 1.39884 5.79884 int7_F17 4.20056893` 1 1 2 12 1.36841 5.92787 int8_F17 30.7255035` 0 2 1 12 1.34995 6.00902 int9_F17 26.2414519` 0 0 4 2 1.28783 6.29917 int10_F17 1.83845576` 0 2 2 12 1.22925 6.59969 int11_F17 5.64849478` 0 1 4 12 1.16984 6.93525 int12_F17 3.09515633` 0 2 3 12 1.08451 7.48162 int13_F17 762.153193` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F17, 0.34718`) Strain_L(strainL_F17, 0.10537`) prm e0_F17 = Voigt_FWHM_GL(strainL_F17, strainG_F17) / 4 ; :0.09447` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F17 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(17*cake_spacing + dir_maxamp_H1)))); :2.95226558` peak_type fp I intH1_F17 2.81083581` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F17 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(17*cake_spacing + dir_maxamp_H2)))); :4.81882062` peak_type fp I intH2_F17 0.920178214` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F17 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(17*cake_spacing + dir_maxamp_H3)))); :5.64857597` peak_type fp I intH3_F17 1.17128066` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F17 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(17*cake_spacing + dir_maxamp_H4)))); :3.40438147` peak_type fp I intH4_F17 1.54211469` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F17, "%2.5f", " %2.5f ") Out(intH2_F17, "%2.5f", " %2.5f ") Out(intH3_F17, "%2.5f", " %2.5f ") Out(intH4_F17, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F17, "%2.5f", " %2.5f ") Out(strainL_F17, "%2.5f", " %2.5f ") Out(e0_F17, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F17, "%2.5f", " %2.5f ") Out(pos_back_F17, "%2.5f", " %2.5f ") Out(pos_back2_F17, "%2.5f", " %2.5f ") Out(pos_back3_F17, "%2.5f", " %2.5f ") Out(int_back1_F17, "%2.5f", " %2.5f ") Out(int_back2_F17, "%2.5f", " %2.5f ") Out(int_back3_F17, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F17, "%3.5f", " %2.5f ") Out(int2_F17, "%3.5f", " %2.5f ") Out(int3_F17, "%3.5f", " %2.5f ") Out(int4_F17, "%3.5f", " %2.5f ") Out(int5_F17, "%3.5f", " %2.5f ") Out(int6_F17, "%3.5f", " %2.5f ") Out(int7_F17, "%3.5f", " %2.5f ") Out(int8_F17, "%3.5f", " %2.5f ") Out(int9_F17, "%3.5f", " %2.5f ") Out(int10_F17, "%3.5f", " %2.5f ") Out(int11_F17, "%3.5f", " %2.5f ") Out(int12_F17, "%3.5f", " %2.5f ") Out(int13_F17, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F18 ********************* '********************************************* xdd FILE_F18 r_exp 14.494 r_exp_dash 16.539 r_wp 3.975 r_wp_dash 4.536 r_p 2.872 r_p_dash 3.390 weighted_Durbin_Watson 0.438 gof 0.274 bkg @ 7.00941937` -3.86643389` Zero_Error(zero_F18, -0.00324`) '***Add the informatioin macro information '***Install the peak shape information Cake_F18_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F18 3.2179896` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F18 23.7747837` xo_Is xo pos_back2_F18 5.24999999` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F18 3.74955714` xo_Is xo pos_back3_F18 6.01516609` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F18 44.6562432` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F18 = ave_Latt_a + amp_max_strain_a*Sin(18*cake_spacing + dir_max_strain) ; : 3.23047`,Latt_c_F18 = ave_Latt_c + amp_max_strain_c*Sin(18*cake_spacing + dir_max_strain) ; : 5.15376`) r_bragg 0.219414893 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F18 31.889988` 0 0 2 2 2.57565 3.14840 int2_F18 36.7738025` 0 1 1 12 2.45849 3.29847 int3_F18 126.758515` 0 1 2 12 1.89490 4.27994 int4_F18 14.2875335` 1 1 0 6 1.61524 5.02140 int5_F18 27.0967479` 0 1 3 12 1.46344 5.54262 int6_F18 17.1468444` 0 2 0 6 1.39884 5.79884 int7_F18 3.96851109` 1 1 2 12 1.36841 5.92787 int8_F18 32.4269898` 0 2 1 12 1.34995 6.00902 int9_F18 24.5543021` 0 0 4 2 1.28783 6.29917 int10_F18 5.04522945` 0 2 2 12 1.22925 6.59969 int11_F18 4.92460119` 0 1 4 12 1.16984 6.93525 int12_F18 3.02241976` 0 2 3 12 1.08451 7.48162 int13_F18 814.561945` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F18, 0.36959`) Strain_L(strainL_F18, 0.09898`) prm e0_F18 = Voigt_FWHM_GL(strainL_F18, strainG_F18) / 4 ; :0.09886` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F18 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(18*cake_spacing + dir_maxamp_H1)))); :2.95295257` peak_type fp I intH1_F18 2.86772461` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F18 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(18*cake_spacing + dir_maxamp_H2)))); :4.81966947` peak_type fp I intH2_F18 0.892853912` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F18 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(18*cake_spacing + dir_maxamp_H3)))); :5.65023742` peak_type fp I intH3_F18 1.10397341` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F18 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(18*cake_spacing + dir_maxamp_H4)))); :3.40508405` peak_type fp I intH4_F18 1.49400843` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F18, "%2.5f", " %2.5f ") Out(intH2_F18, "%2.5f", " %2.5f ") Out(intH3_F18, "%2.5f", " %2.5f ") Out(intH4_F18, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F18, "%2.5f", " %2.5f ") Out(strainL_F18, "%2.5f", " %2.5f ") Out(e0_F18, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F18, "%2.5f", " %2.5f ") Out(pos_back_F18, "%2.5f", " %2.5f ") Out(pos_back2_F18, "%2.5f", " %2.5f ") Out(pos_back3_F18, "%2.5f", " %2.5f ") Out(int_back1_F18, "%2.5f", " %2.5f ") Out(int_back2_F18, "%2.5f", " %2.5f ") Out(int_back3_F18, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F18, "%3.5f", " %2.5f ") Out(int2_F18, "%3.5f", " %2.5f ") Out(int3_F18, "%3.5f", " %2.5f ") Out(int4_F18, "%3.5f", " %2.5f ") Out(int5_F18, "%3.5f", " %2.5f ") Out(int6_F18, "%3.5f", " %2.5f ") Out(int7_F18, "%3.5f", " %2.5f ") Out(int8_F18, "%3.5f", " %2.5f ") Out(int9_F18, "%3.5f", " %2.5f ") Out(int10_F18, "%3.5f", " %2.5f ") Out(int11_F18, "%3.5f", " %2.5f ") Out(int12_F18, "%3.5f", " %2.5f ") Out(int13_F18, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F19 ********************* '********************************************* xdd FILE_F19 r_exp 14.626 r_exp_dash 16.311 r_wp 3.829 r_wp_dash 4.270 r_p 2.775 r_p_dash 3.175 weighted_Durbin_Watson 0.127 gof 0.262 bkg @ 5.67272623` -4.52806374` Zero_Error(zero_F19, -0.00070`) '***Add the informatioin macro information '***Install the peak shape information Cake_F19_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F19 3.24253095` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F19 23.9936815` xo_Is xo pos_back2_F19 5.24992485` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F19 16.9978656` xo_Is xo pos_back3_F19 6.19135129` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F19 45.3682286` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F19 = ave_Latt_a + amp_max_strain_a*Sin(19*cake_spacing + dir_max_strain) ; : 3.23128`,Latt_c_F19 = ave_Latt_c + amp_max_strain_c*Sin(19*cake_spacing + dir_max_strain) ; : 5.15507`) r_bragg 0.311732185 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F19 31.6328158` 0 0 2 2 2.57565 3.14840 int2_F19 16.3479535` 0 1 1 12 2.45849 3.29847 int3_F19 137.534239` 0 1 2 12 1.89490 4.27994 int4_F19 16.4995406` 1 1 0 6 1.61524 5.02140 int5_F19 29.4116351` 0 1 3 12 1.46344 5.54262 int6_F19 19.862072` 0 2 0 6 1.39884 5.79884 int7_F19 4.29874881` 1 1 2 12 1.36841 5.92787 int8_F19 30.7207761` 0 2 1 12 1.34995 6.00902 int9_F19 25.9970936` 0 0 4 2 1.28783 6.29917 int10_F19 2.2063285` 0 2 2 12 1.22925 6.59969 int11_F19 5.51605961` 0 1 4 12 1.16984 6.93525 int12_F19 3.18402279` 0 2 3 12 1.08451 7.48162 int13_F19 880.343065` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F19, 0.33106`) Strain_L(strainL_F19, 0.11073`) prm e0_F19 = Voigt_FWHM_GL(strainL_F19, strainG_F19) / 4 ; :0.09152` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F19 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(19*cake_spacing + dir_maxamp_H1)))); :2.95251036` peak_type fp I intH1_F19 2.69623914` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F19 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(19*cake_spacing + dir_maxamp_H2)))); :4.81912308` peak_type fp I intH2_F19 0.941853102` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F19 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(19*cake_spacing + dir_maxamp_H3)))); :5.64916793` peak_type fp I intH3_F19 1.17900649` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F19 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(19*cake_spacing + dir_maxamp_H4)))); :3.40463181` peak_type fp I intH4_F19 1.54803411` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F19, "%2.5f", " %2.5f ") Out(intH2_F19, "%2.5f", " %2.5f ") Out(intH3_F19, "%2.5f", " %2.5f ") Out(intH4_F19, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F19, "%2.5f", " %2.5f ") Out(strainL_F19, "%2.5f", " %2.5f ") Out(e0_F19, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F19, "%2.5f", " %2.5f ") Out(pos_back_F19, "%2.5f", " %2.5f ") Out(pos_back2_F19, "%2.5f", " %2.5f ") Out(pos_back3_F19, "%2.5f", " %2.5f ") Out(int_back1_F19, "%2.5f", " %2.5f ") Out(int_back2_F19, "%2.5f", " %2.5f ") Out(int_back3_F19, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F19, "%3.5f", " %2.5f ") Out(int2_F19, "%3.5f", " %2.5f ") Out(int3_F19, "%3.5f", " %2.5f ") Out(int4_F19, "%3.5f", " %2.5f ") Out(int5_F19, "%3.5f", " %2.5f ") Out(int6_F19, "%3.5f", " %2.5f ") Out(int7_F19, "%3.5f", " %2.5f ") Out(int8_F19, "%3.5f", " %2.5f ") Out(int9_F19, "%3.5f", " %2.5f ") Out(int10_F19, "%3.5f", " %2.5f ") Out(int11_F19, "%3.5f", " %2.5f ") Out(int12_F19, "%3.5f", " %2.5f ") Out(int13_F19, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F20 ********************* '********************************************* xdd FILE_F20 r_exp 14.605 r_exp_dash 16.249 r_wp 2.752 r_wp_dash 3.062 r_p 1.869 r_p_dash 2.126 weighted_Durbin_Watson 0.158 gof 0.188 bkg @ 5.47344943` -3.60876946` Zero_Error(zero_F20, -0.00299`) '***Add the informatioin macro information '***Install the peak shape information Cake_F20_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F20 3.22571102` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F20 27.8771897` xo_Is xo pos_back2_F20 5.09589313` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F20 14.424291` xo_Is xo pos_back3_F20 6.09943707` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F20 46.8031238` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F20 = ave_Latt_a + amp_max_strain_a*Sin(20*cake_spacing + dir_max_strain) ; : 3.23383`,Latt_c_F20 = ave_Latt_c + amp_max_strain_c*Sin(20*cake_spacing + dir_max_strain) ; : 5.15922`) r_bragg 0.171847213 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F20 35.458192` 0 0 2 2 2.57565 3.14840 int2_F20 1.67043552` 0 1 1 12 2.45849 3.29847 int3_F20 152.535878` 0 1 2 12 1.89490 4.27994 int4_F20 15.5521442` 1 1 0 6 1.61524 5.02140 int5_F20 30.6471457` 0 1 3 12 1.46344 5.54262 int6_F20 15.8296201` 0 2 0 6 1.39884 5.79884 int7_F20 4.72519248` 1 1 2 12 1.36841 5.92787 int8_F20 31.9100704` 0 2 1 12 1.34995 6.00902 int9_F20 27.8476615` 0 0 4 2 1.28783 6.29917 int10_F20 0.124672761` 0 2 2 12 1.22925 6.59969 int11_F20 6.02146304` 0 1 4 12 1.16984 6.93525 int12_F20 1.72791598` 0 2 3 12 1.08451 7.48162 int13_F20 871.36441` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F20, 0.38011`) Strain_L(strainL_F20, 0.09234`) prm e0_F20 = Voigt_FWHM_GL(strainL_F20, strainG_F20) / 4 ; :0.10057` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F20 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(20*cake_spacing + dir_maxamp_H1)))); :2.95105831` peak_type fp I intH1_F20 2.82080222` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F20 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(20*cake_spacing + dir_maxamp_H2)))); :4.81732867` peak_type fp I intH2_F20 0.929224856` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F20 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(20*cake_spacing + dir_maxamp_H3)))); :5.64565676` peak_type fp I intH3_F20 1.13995307` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F20 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(20*cake_spacing + dir_maxamp_H4)))); :3.40314673` peak_type fp I intH4_F20 1.32032733` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F20, "%2.5f", " %2.5f ") Out(intH2_F20, "%2.5f", " %2.5f ") Out(intH3_F20, "%2.5f", " %2.5f ") Out(intH4_F20, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F20, "%2.5f", " %2.5f ") Out(strainL_F20, "%2.5f", " %2.5f ") Out(e0_F20, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F20, "%2.5f", " %2.5f ") Out(pos_back_F20, "%2.5f", " %2.5f ") Out(pos_back2_F20, "%2.5f", " %2.5f ") Out(pos_back3_F20, "%2.5f", " %2.5f ") Out(int_back1_F20, "%2.5f", " %2.5f ") Out(int_back2_F20, "%2.5f", " %2.5f ") Out(int_back3_F20, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F20, "%3.5f", " %2.5f ") Out(int2_F20, "%3.5f", " %2.5f ") Out(int3_F20, "%3.5f", " %2.5f ") Out(int4_F20, "%3.5f", " %2.5f ") Out(int5_F20, "%3.5f", " %2.5f ") Out(int6_F20, "%3.5f", " %2.5f ") Out(int7_F20, "%3.5f", " %2.5f ") Out(int8_F20, "%3.5f", " %2.5f ") Out(int9_F20, "%3.5f", " %2.5f ") Out(int10_F20, "%3.5f", " %2.5f ") Out(int11_F20, "%3.5f", " %2.5f ") Out(int12_F20, "%3.5f", " %2.5f ") Out(int13_F20, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F21 ********************* '********************************************* xdd FILE_F21 r_exp 14.637 r_exp_dash 16.376 r_wp 2.849 r_wp_dash 3.187 r_p 2.074 r_p_dash 2.377 weighted_Durbin_Watson 0.250 gof 0.195 bkg @ 5.72781206` -3.24348154` Zero_Error(zero_F21, -0.00138`) '***Add the informatioin macro information '***Install the peak shape information Cake_F21_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F21 3.22879822` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F21 28.3861386` xo_Is xo pos_back2_F21 5.05` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F21 9.39101216` xo_Is xo pos_back3_F21 6.05152515` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F21 50.2155306` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F21 = ave_Latt_a + amp_max_strain_a*Sin(21*cake_spacing + dir_max_strain) ; : 3.23743`,Latt_c_F21 = ave_Latt_c + amp_max_strain_c*Sin(21*cake_spacing + dir_max_strain) ; : 5.16509`) r_bragg 0.0730711321 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F21 42.0049206` 0 0 2 2 2.57565 3.14840 int2_F21 0.284511011` 0 1 1 12 2.45849 3.29847 int3_F21 148.297158` 0 1 2 12 1.89490 4.27994 int4_F21 10.0912344` 1 1 0 6 1.61524 5.02140 int5_F21 33.399569` 0 1 3 12 1.46344 5.54262 int6_F21 4.97132448` 0 2 0 6 1.39884 5.79884 int7_F21 5.81901868` 1 1 2 12 1.36841 5.92787 int8_F21 38.3931519` 0 2 1 12 1.34995 6.00902 int9_F21 30.5288962` 0 0 4 2 1.28783 6.29917 int10_F21 1e-010` 0 2 2 12 1.22925 6.59969 int11_F21 6.12908584` 0 1 4 12 1.16984 6.93525 int12_F21 0.268046402` 0 2 3 12 1.08451 7.48162 int13_F21 794.213743` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F21, 0.36676`) Strain_L(strainL_F21, 0.09333`) prm e0_F21 = Voigt_FWHM_GL(strainL_F21, strainG_F21) / 4 ; :0.09752` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F21 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(21*cake_spacing + dir_maxamp_H1)))); :2.94898769` peak_type fp I intH1_F21 3.22460271` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F21 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(21*cake_spacing + dir_maxamp_H2)))); :4.8147691` peak_type fp I intH2_F21 0.80934913` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F21 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(21*cake_spacing + dir_maxamp_H3)))); :5.6406514` peak_type fp I intH3_F21 1.19904831` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F21 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(21*cake_spacing + dir_maxamp_H4)))); :3.40102871` peak_type fp I intH4_F21 0.948860467` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F21, "%2.5f", " %2.5f ") Out(intH2_F21, "%2.5f", " %2.5f ") Out(intH3_F21, "%2.5f", " %2.5f ") Out(intH4_F21, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F21, "%2.5f", " %2.5f ") Out(strainL_F21, "%2.5f", " %2.5f ") Out(e0_F21, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F21, "%2.5f", " %2.5f ") Out(pos_back_F21, "%2.5f", " %2.5f ") Out(pos_back2_F21, "%2.5f", " %2.5f ") Out(pos_back3_F21, "%2.5f", " %2.5f ") Out(int_back1_F21, "%2.5f", " %2.5f ") Out(int_back2_F21, "%2.5f", " %2.5f ") Out(int_back3_F21, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F21, "%3.5f", " %2.5f ") Out(int2_F21, "%3.5f", " %2.5f ") Out(int3_F21, "%3.5f", " %2.5f ") Out(int4_F21, "%3.5f", " %2.5f ") Out(int5_F21, "%3.5f", " %2.5f ") Out(int6_F21, "%3.5f", " %2.5f ") Out(int7_F21, "%3.5f", " %2.5f ") Out(int8_F21, "%3.5f", " %2.5f ") Out(int9_F21, "%3.5f", " %2.5f ") Out(int10_F21, "%3.5f", " %2.5f ") Out(int11_F21, "%3.5f", " %2.5f ") Out(int12_F21, "%3.5f", " %2.5f ") Out(int13_F21, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F22 ********************* '********************************************* xdd FILE_F22 r_exp 14.539 r_exp_dash 16.265 r_wp 3.010 r_wp_dash 3.367 r_p 2.088 r_p_dash 2.396 weighted_Durbin_Watson 0.154 gof 0.207 bkg @ 5.86001916` -3.53375468` Zero_Error(zero_F22, -0.00053`) '***Add the informatioin macro information '***Install the peak shape information Cake_F22_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F22 3.25039438` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F22 24.9912599` xo_Is xo pos_back2_F22 5.18849902` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F22 18.4534298` xo_Is xo pos_back3_F22 6.16254211` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F22 43.4131514` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F22 = ave_Latt_a + amp_max_strain_a*Sin(22*cake_spacing + dir_max_strain) ; : 3.24112`,Latt_c_F22 = ave_Latt_c + amp_max_strain_c*Sin(22*cake_spacing + dir_max_strain) ; : 5.17111`) r_bragg 0.136375947 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F22 49.0014006` 0 0 2 2 2.57565 3.14840 int2_F22 0.170548943` 0 1 1 12 2.45849 3.29847 int3_F22 150.978827` 0 1 2 12 1.89490 4.27994 int4_F22 2.5774237` 1 1 0 6 1.61524 5.02140 int5_F22 43.1379322` 0 1 3 12 1.46344 5.54262 int6_F22 0.547261288` 0 2 0 6 1.39884 5.79884 int7_F22 7.26428816` 1 1 2 12 1.36841 5.92787 int8_F22 27.8477115` 0 2 1 12 1.34995 6.00902 int9_F22 37.5708066` 0 0 4 2 1.28783 6.29917 int10_F22 1.00099919e-010` 0 2 2 12 1.22925 6.59969 int11_F22 6.57720721` 0 1 4 12 1.16984 6.93525 int12_F22 0.0469497463` 0 2 3 12 1.08451 7.48162 int13_F22 762.496517` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F22, 0.37321`) Strain_L(strainL_F22, 0.10025`) prm e0_F22 = Voigt_FWHM_GL(strainL_F22, strainG_F22) / 4 ; :0.09987` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F22 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(22*cake_spacing + dir_maxamp_H1)))); :2.94685463` peak_type fp I intH1_F22 4.09331808` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F22 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(22*cake_spacing + dir_maxamp_H2)))); :4.81213143` peak_type fp I intH2_F22 0.906657171` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F22 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(22*cake_spacing + dir_maxamp_H3)))); :5.63549704` peak_type fp I intH3_F22 1.12414163` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F22 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(22*cake_spacing + dir_maxamp_H4)))); :3.39884647` peak_type fp I intH4_F22 0.554576027` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F22, "%2.5f", " %2.5f ") Out(intH2_F22, "%2.5f", " %2.5f ") Out(intH3_F22, "%2.5f", " %2.5f ") Out(intH4_F22, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F22, "%2.5f", " %2.5f ") Out(strainL_F22, "%2.5f", " %2.5f ") Out(e0_F22, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F22, "%2.5f", " %2.5f ") Out(pos_back_F22, "%2.5f", " %2.5f ") Out(pos_back2_F22, "%2.5f", " %2.5f ") Out(pos_back3_F22, "%2.5f", " %2.5f ") Out(int_back1_F22, "%2.5f", " %2.5f ") Out(int_back2_F22, "%2.5f", " %2.5f ") Out(int_back3_F22, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F22, "%3.5f", " %2.5f ") Out(int2_F22, "%3.5f", " %2.5f ") Out(int3_F22, "%3.5f", " %2.5f ") Out(int4_F22, "%3.5f", " %2.5f ") Out(int5_F22, "%3.5f", " %2.5f ") Out(int6_F22, "%3.5f", " %2.5f ") Out(int7_F22, "%3.5f", " %2.5f ") Out(int8_F22, "%3.5f", " %2.5f ") Out(int9_F22, "%3.5f", " %2.5f ") Out(int10_F22, "%3.5f", " %2.5f ") Out(int11_F22, "%3.5f", " %2.5f ") Out(int12_F22, "%3.5f", " %2.5f ") Out(int13_F22, "%3.5f", " %2.5f ") 'End of line Out_String("\n") '********************************************* '********** INPUT FILE _F23 ********************* '********************************************* xdd FILE_F23 r_exp 14.988 r_exp_dash 16.876 r_wp 2.880 r_wp_dash 3.243 r_p 1.961 r_p_dash 2.269 weighted_Durbin_Watson 0.146 gof 0.192 bkg @ 5.82902303` -3.64138361` Zero_Error(zero_F23, -0.00042`) '***Add the informatioin macro information '***Install the peak shape information Cake_F23_Shape '*******************************First we make some background peaks to account for inelastic scattering. Such scattering '*********is very poorly accounted for by a polynomial of any order. After this only a straight line background is needed. '*********This is quite important as the peaks we want to fit are very close to background level, thus any errors in '*********the background will influence the fitting of the hydride peaks dramatically. xo_Is xo pos_back_F23 3.21380095` min 3.175 max 3.375 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back1 1.0559 I int_back1_F23 20.8782952` xo_Is xo pos_back2_F23 5.05000035` min 5.05 max 5.25 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back2_F23 18.0451418` xo_Is xo pos_back3_F23 6.11914078` min 6.0 max 6.2 peak_type pv pv_lor !back_lor_mix 1 pv_fwhm !fwhm_back23 1.78287461 I int_back3_F23 49.3004116` '*******************************MAIN PHASE OF ZR****************************************** hkl_Is Hexagonal(Latt_a_F23 = ave_Latt_a + amp_max_strain_a*Sin(23*cake_spacing + dir_max_strain) ; : 3.24392`,Latt_c_F23 = ave_Latt_c + amp_max_strain_c*Sin(23*cake_spacing + dir_max_strain) ; : 5.17566`) r_bragg 0.0785329092 phase_name hkl_Phase space_group "P63/mmc" load hkl_m_d_th2 I { 0 1 0 6 2.79767 2.89849 int1_F23 76.2585299` 0 0 2 2 2.57565 3.14840 int2_F23 0.167917029` 0 1 1 12 2.45849 3.29847 int3_F23 90.6350821` 0 1 2 12 1.89490 4.27994 int4_F23 0.30117458` 1 1 0 6 1.61524 5.02140 int5_F23 53.437369` 0 1 3 12 1.46344 5.54262 int6_F23 0.0670604798` 0 2 0 6 1.39884 5.79884 int7_F23 11.7406841` 1 1 2 12 1.36841 5.92787 int8_F23 11.7137752` 0 2 1 12 1.34995 6.00902 int9_F23 49.6018251` 0 0 4 2 1.28783 6.29917 int10_F23 4.04522664e-010` 0 2 2 12 1.22925 6.59969 int11_F23 4.17100181` 0 1 4 12 1.16984 6.93525 int12_F23 0.0220674604` 0 2 3 12 1.08451 7.48162 int13_F23 809.097485` } '********** EXTRA BROADENING PARAMETERS TO ACCOUNT FOR STRAIN AND DISLOCATION EFFECTS ************* Strain_G(strainG_F23, 0.37992`) Strain_L(strainL_F23, 0.10175`) prm e0_F23 = Voigt_FWHM_GL(strainL_F23, strainG_F23) / 4 ; :0.10163` '******** Hydride peaks must be fit individually because of the anisotropic straining ****************************** xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH1, 0.02807` min 0.001 max 0.15) xo pos_H1_F23 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H1 + amp_latt_H1*Sin(23*cake_spacing + dir_maxamp_H1)))); :2.9452298` peak_type fp I intH1_F23 4.624127` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH2, 0.06255` min 0.001 max 0.15) xo pos_H2_F23 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H2 + amp_latt_H2*Sin(23*cake_spacing + dir_maxamp_H2)))); :4.81012161` peak_type fp I intH2_F23 1.12022879` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH3, 0.07312` min 0.001 max 0.15) xo pos_H3_F23 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H3 + amp_latt_H3*Sin(23*cake_spacing + dir_maxamp_H3)))); :5.63157212` peak_type fp I intH3_F23 0.912074732` xo_Is User_Defined_Dependence_Convolution(gauss_fwhm, , brdH4, 0.04561` min 0.001 max 0.15) xo pos_H4_F23 = 180/Pi*2*ArcSin(Lam/(2*(ave_latt_H4 + amp_latt_H4*Sin(23*cake_spacing + dir_maxamp_H4)))); :3.39718395` peak_type fp I intH4_F23 0.108440299` '****************************************************************************************************** '**********OUTPUT SOME INFO TO FILE ********************** PARAMFILENAME 'Output file name 'Zr lattice parameters Out(PRINTRUN, "%3.0f ") Out(ave_Latt_a, "%2.5f", " %2.5f ") Out(ave_Latt_c, "%2.5f", " %2.5f ") Out(amp_max_strain_a, "%2.5f", " %2.5f ") Out(amp_max_strain_c, "%2.5f", " %2.5f ") Out(dir_max_strain, "%2.5f", " %2.5f ") 'Hydride peak information Out(ave_latt_H1, "%2.5f", " %2.5f ") Out(ave_latt_H2, "%2.5f", " %2.5f ") Out(ave_latt_H3, "%2.5f", " %2.5f ") Out(ave_latt_H4, "%2.5f", " %2.5f ") Out(amp_latt_H1, "%2.5f", " %2.5f ") Out(amp_latt_H2, "%2.5f", " %2.5f ") Out(amp_latt_H3, "%2.5f", " %2.5f ") Out(amp_latt_H4, "%2.5f", " %2.5f ") Out(dir_maxamp_H1, "%2.5f", " %2.5f ") Out(dir_maxamp_H2, "%2.5f", " %2.5f ") Out(dir_maxamp_H3, "%2.5f", " %2.5f ") Out(dir_maxamp_H4, "%2.5f", " %2.5f ") Out(intH1_F23, "%2.5f", " %2.5f ") Out(intH2_F23, "%2.5f", " %2.5f ") Out(intH3_F23, "%2.5f", " %2.5f ") Out(intH4_F23, "%2.5f", " %2.5f ") Out(brdH1, "%2.5f", " %2.5f ") Out(brdH2, "%2.5f", " %2.5f ") Out(brdH3, "%2.5f", " %2.5f ") Out(brdH4, "%2.5f", " %2.5f ") 'Strain Parameters Out(strainG_F23, "%2.5f", " %2.5f ") Out(strainL_F23, "%2.5f", " %2.5f ") Out(e0_F23, "%2.5f", " %2.5f ") 'Other misc. Out(zero_F23, "%2.5f", " %2.5f ") Out(pos_back_F23, "%2.5f", " %2.5f ") Out(pos_back2_F23, "%2.5f", " %2.5f ") Out(pos_back3_F23, "%2.5f", " %2.5f ") Out(int_back1_F23, "%2.5f", " %2.5f ") Out(int_back2_F23, "%2.5f", " %2.5f ") Out(int_back3_F23, "%2.5f", " %2.5f ") 'Zr matrix intensities Out(int1_F23, "%3.5f", " %2.5f ") Out(int2_F23, "%3.5f", " %2.5f ") Out(int3_F23, "%3.5f", " %2.5f ") Out(int4_F23, "%3.5f", " %2.5f ") Out(int5_F23, "%3.5f", " %2.5f ") Out(int6_F23, "%3.5f", " %2.5f ") Out(int7_F23, "%3.5f", " %2.5f ") Out(int8_F23, "%3.5f", " %2.5f ") Out(int9_F23, "%3.5f", " %2.5f ") Out(int10_F23, "%3.5f", " %2.5f ") Out(int11_F23, "%3.5f", " %2.5f ") Out(int12_F23, "%3.5f", " %2.5f ") Out(int13_F23, "%3.5f", " %2.5f ") 'End of line Out_String("\n")