Journal of Applied Crystallography

Volume 44, Part 5 (October 2011)

	Cover illustration: Selected images of optical birefringence recorded during the heating of dodecasil-3C crystals. Courtesy of Lethbridge et al. [J. Appl. Cryst. (2010), 43, 168-175].

• research papers
• short communications
• computer programs
• addenda and errata
• meetings

research papers

J. Appl. Cryst. (2011). 44, 895-901  [ doi:10.1107/S0021889811025933 ] The hydration of alite: a time-resolved quantitative X-ray diffraction approach using the G-factor method compared with heat release D. Jansen, S. T. Bergold, F. Goetz-Neunhoeffer and J. Neubauer Synopsis: The hydration of alite is examined from a crystallographic point of view. Rietveld analysis of water/alite pastes was carried out, combined with external-standard quantification, and the measured and calculated heat of hydration results are compared. Online 18 August 2011

J. Appl. Cryst. (2011). 44, 902-910  [ doi:10.1107/S0021889811027786 ] Quantitative X-ray diffraction phase analysis of poorly ordered nontronite clay in nickel laterites X. Wang, J. Li, R. D. Hart, A. van Riessen and R. McDonald Synopsis: Modified partial or no known crystal structure models have been developed to quantify turbostratically disordered nontronite in laterite ores. Online 18 August 2011

J. Appl. Cryst. (2011). 44, 911-920  [ doi:10.1107/S002188981102824X ] Particle statistics of a capillary specimen in synchrotron powder diffractometry T. Ida Synopsis: Particle statistics in synchrotron powder diffractometry measured in a capillary transmission mode have been theoretically and experimentally investigated. It is shown that the size distribution of crystallites of about several micrometres can be evaluated by applying a spinner-scan method. Online 18 August 2011

J. Appl. Cryst. (2011). 44, 921-927  [ doi:10.1107/S0021889811031013 ] Application of a theory for particle statistics to structure refinement from powder diffraction data T. Ida and F. Izumi Synopsis: A new methodology is proposed for structure refinement using powder diffraction data, from which models for particle statistics and any other statistical errors can formally be optimized. Structure parameters optimized by the method tend to become closer to those obtained by a single-crystal method as compared with results from the Rietveld method. Online 8 September 2011

J. Appl. Cryst. (2011). 44, 928-934  [ doi:10.1107/S0021889811024344 ] Hydroxylapatite lattice preferred orientation in bone: a study of macaque, human and bovine samples M. Voltolini, H.-R. Wenk, J. Gomez Barreiro and S. C. Agarwal Synopsis: The texture (lattice preferred orientation) of the crystallites in cortical bone samples has been studied by means of synchrotron hard X-ray diffraction, performing a combined analysis with the Rietveld method to quantify fully the preferred orientation features and to obtain lattice and microstructural parameters (such as crystallite size) simultaneously. Online 18 August 2011

J. Appl. Cryst. (2011). 44, 935-944  [ doi:10.1107/S0021889811028147 ] In situ observation of morphological changes of ' precipitates in a pre-deformed single-crystal Ni-base superalloy P. Strunz, G. Schumacher, H. Klingelhöffer, A. Wiedenmann, J. Saroun and U. Keiderling Synopsis: The evolution of ' morphology in SCA425 Ni-base superalloy, pre-deformed in compression, was examined by in situ small-angle neutron scattering at high temperatures. Only severe pre-straining (2%) performed at elevated temperatures causes rafting during the subsequent heating. Online 18 August 2011

J. Appl. Cryst. (2011). 44, 945-953  [ doi:10.1107/S0021889811030743 ] Powder diffraction line profiles from the size and shape of nanocrystallites K. R. Beyerlein, R. L. Snyder and P. Scardi Synopsis: A numerical procedure to carry out the integral on the powder diffraction sphere in reciprocal space and obtain accurate powder diffraction peak profiles for small crystallites is presented. Online 8 September 2011

J. Appl. Cryst. (2011). 44, 954-957  [ doi:10.1107/S002188981103322X ] Characterization of the time-dependent L-asparagine monohydrate crystal phase transition A. S. de Menezes, F. M. Ardito, A. O. dos Santos, A. J. D. Moreno, R. J. C. Lima, M. A. Hayashi and L. P. Cardoso Synopsis: Rietveld refinement of X-ray diffraction data and dilatometry performed as a function of annealing time for L-asparagine monohydrate confirmed that the phase transition associated with loss of the water molecule (anhydrous phase) is time dependent. Online 8 September 2011

J. Appl. Cryst. (2011). 44, 958-965  [ doi:10.1107/S0021889811032730 ] Comparison of dynamical theory and phase-object approximation for neutron scattering from periodic structures R. Ashkar, V. O. de Haan, A. A. van Well, R. Dalgliesh, J. Plomp, M. R. Fitzsimmons, W. L. Schaich and R. Pynn Synopsis: Two alternative theories that describe neutron scattering from periodic nanostructures are compared with each other and with experimental data. Dynamical scattering theory agrees with experiment for all scattering geometries, while the simpler phase-object approximation can only be used reliably under certain conditions. Online 8 September 2011

J. Appl. Cryst. (2011). 44, 966-982  [ doi:10.1107/S0021889811025957 ] Neutron time-of-flight diffraction used to study aged duplex stainless steel at small and large deformation until sample fracture A. Baczmanski, L. Le Joncour, B. Panicaud, M. Francois, C. Braham, A. M. Paradowska, S. Wronski, S. Amara and R. Chiron Synopsis: In situ neutron diffraction during tensile tests and elastoplastic self-consistent modelling were used to study elastoplastic deformation of both phases in duplex stainless steel. By using an original calibration of diffraction data, the range of the study was extended to large sample deformation, and mechanical effects attributed to damage processes initiated in ferrite were observed. Online 18 August 2011

J. Appl. Cryst. (2011). 44, 983-990  [ doi:10.1107/S002188981103531X ] Determining the C60 molecular arrangement in thin films by means of X-ray diffraction C. Elschner, A. A. Levin, L. Wilde, J. Grenzer, C. Schroer, K. Leo and M. Riede Synopsis: It is shown how atomic structural information can be obtained from molecular films without further knowledge of the single-crystal structure. C60 fullerene was chosen as a representative test material. Online 8 September 2011

J. Appl. Cryst. (2011). 44, 991-998  [ doi:10.1107/S0021889811030391 ] Influence of annealing on structure and optical properties of Mn-substituted ZnO nanoparticles B. Roy, O. Mondal, D. Sen, J. Bahadur, S. Mazumder and M. Pal Synopsis: The influence of annealing on crystal growth and the micro- and mesoscopic structures of Mn-substituted nanocrystalline zinc oxide have been investigated using X-ray diffraction, high-resolution transmission electron microscopy and small-angle neutron scattering. Attempts have also been made to establish a structure-property correlation by showing the variation of optical band gap estimated from UV-visible absorption spectra with particle size. Online 8 September 2011

J. Appl. Cryst. (2011). 44, 999-1016  [ doi:10.1107/S0021889811023582 ] Thermoelastic properties and crystal structure of CaPtO3 post-perovskite from 0 to 9 GPa and from 2 to 973 K A. Lindsay-Scott, I. G. Wood, D. P. Dobson, L. Vocadlo, J. P. Brodholt, K. S. Knight, M. G. Tucker and T. Taniguchi Synopsis: The thermoelastic properties and crystal structure of post-perovskite-structured CaPtO3 have been determined at pressures up to 9.3 GPa (at room temperature) and at temperatures between 2 and 869 K (at atmospheric pressure) by neutron powder diffraction. The behaviour of the cell parameters and crystal structure on compression and on thermal expansion are compared with those observed in the post-perovskite phases of MgSiO3 and CaIrO3. Online 18 August 2011

J. Appl. Cryst. (2011). 44, 1017-1022  [ doi:10.1107/S0021889811034066 ] CRYSTALS enhancements: absolute structure determination A. L. Thompson and D. J. Watkin Synopsis: Absolute structure determination features available in the crystallographic refinement program CRYSTALS are documented along with the some analysis of results obtained. Online 8 September 2011

J. Appl. Cryst. (2011). 44, 1023-1032  [ doi:10.1107/S0021889811030214 ] Using phases retrieved from two-dimensional projections to facilitate structure solution from X-ray powder diffraction data D. Xie, Ch. Baerlocher and L. B. McCusker Synopsis: Application of a charge-flipping algorithm to two-dimensional subsets of reflection intensities derived from powder diffraction data produces phases as reliable as those obtained from high-resolution transmission electron microscopy images. These can then be used to facilitate the solution of the crystal structures of polycrystalline materials. Online 8 September 2011

J. Appl. Cryst. (2011). 44, 1033-1039  [ doi:10.1107/S0021889811027671 ] Modification of preferred martensitic variant distribution by high magnetic field annealing in an Ni-Mn-Ga alloy D. Y. Cong, Y. D. Zhang, C. Esling, Y. D. Wang, X. Zhao and L. Zuo Synopsis: Modification of the preferred martensitic variant distribution by introducing a high magnetic field during the annealing process of the Ni53Mn25Ga22 ferromagnetic shape memory alloy was investigated. It is revealed that high magnetic field annealing enhances the regular arrangement of the martensitic variants from the morphological point of view and effectively modifies the preferred orientation distribution of martensitic variants without changing the misorientation between them from the crystallographic point of view. Online 18 August 2011

J. Appl. Cryst. (2011). 44, 1040-1046  [ doi:10.1107/S0021889811025970 ] Validation of Bragg edge experiments by Monte Carlo simulations for quantitative texture analysis M. Boin, A. Hilger, N. Kardjilov, S. Y. Zhang, E. C. Oliver, J. A. James, C. Randau and R. C. Wimpory Synopsis: An alternative wavelength-dispersive neutron transmission technique is applied on different instruments to investigate crystallographic preferred orientations. The validity of the results is supported by both conventional diffraction measurements and Monte Carlo simulations. Online 18 August 2011

J. Appl. Cryst. (2011). 44, 1047-1053  [ doi:10.1107/S0021889811028925 ] Reducing the background from pressure vessels using a BRIM A. P. Wilkinson, C. R. Morelock, B. K. Greve, A. C. Jupe, K. W. Chapman, P. J. Chupas and C. Kurtz Synopsis: High-energy X-ray powder diffraction data, suitable for Rietveld analysis, were collected from samples in a high-pressure sample environment using a highly attenuating collimator and beam-stop assembly (background-reducing internal mask, BRIM) placed within the pressure vessel, around the sample, to block Bragg scattering from the upstream vessel wall and prevent the beam from hitting the downstream wall. Online 18 August 2011

J. Appl. Cryst. (2011). 44, 1054-1061  [ doi:10.1107/S002188981102944X ] The effect of Cr3+ doping on the crystalline perfection and optical properties of zinc tris(thiourea)sulfate, a nonlinear optical material S. K. Kushwaha, K. K. Maurya, D. Haranath and G. Bhagavannarayana Synopsis: A study of the effect of Cr3+ doping in zinc tris(thiourea)sulfate (ZTS) crystals on crystalline perfection was carried out by high-resolution X-ray diffractometry. The formation of vacancies was revealed, and this was confirmed by photoluminescence studies. The optical band gap and linear refractive index of ZTS were found to increase as a result of doping. Online 18 August 2011

J. Appl. Cryst. (2011). 44, 1062-1070  [ doi:10.1107/S0021889811024150 ] Quantitative neutron diffraction texture measurement applied to -phase alumina and Ti3AlC2 J. Zhang, E. H. Kisi and O. Kirstein Synopsis: Quantitative texture measurements were made on differently prepared -alumina and Ti3AlC2 ceramics using a neutron diffraction area detector and an improved data-reduction algorithm. The measured textures were used to extract one-dimensional pole densities, useful in the computation of diffraction elastic constants from single-crystal constants, and these were compared with the March and Rietveld functions widely used in powder diffraction. Online 18 August 2011

J. Appl. Cryst. (2011). 44, 1071-1079  [ doi:10.1107/S0021889811030226 ] Combined synchrotron X-ray and image-correlation analyses of biaxially deformed W/Cu nanocomposite thin films on Kapton S. Djaziri, P.-O. Renault, F. Hild, E. Le Bourhis, P. Goudeau, D. Thiaudière and D. Faurie Synopsis: A new method of combined synchrotron X-ray diffraction and digital image correlation techniques has been successfully applied for accurate strain measurements of nanocomposite thin films on Kapton during biaxial tensile tests. Online 8 September 2011

J. Appl. Cryst. (2011). 44, 1080-1089  [ doi:10.1107/S0021889811027701 ] Electrical and structural characterization of (KxNa1-x)NbO3 ceramics modified with Li and Ta H. E. Mgbemere, M. Hinterstein and G. A. Schneider Synopsis: An investigation of the effect of Li+ and Ta5+ on the crystal structure and electrical properties of (KxNa1-x)NbO3 ceramics shows that the presence of Li+ suppresses the orthorhombic-rhombohedral phase transition at low temperatures. Phase coexistence over a wide temperature range may help to explain why the piezoelectric properties are enhanced in doped (KxNa1-x)NbO3 ceramics compared to the undoped samples. Online 18 August 2011

J. Appl. Cryst. (2011). 44, 1090-1099  [ doi:10.1107/S0021889811030068 ] Automated microfluidic sample-preparation platform for high-throughput structural investigation of proteins by small-angle X-ray scattering J. P. Lafleur, D. Snakenborg, S. S. Nielsen, M. Møller, K. N. Toft, A. Menzel, J. K. Jacobsen, B. Vestergaard, L. Arleth and J. P. Kutter Synopsis: A fully automated microfluidic sample-preparation system for protein structure analysis is presented, characterized and used to screen the structural space of an adaptor protein, identifying a reversible oligomerization relevant for the understanding of cell signalling. Online 18 August 2011

J. Appl. Cryst. (2011). 44, 1100-1110  [ doi:10.1107/S0021889811028883 ] Electro-optic and electro-gyration effects on light propagation in 2m point-group crystals A. T. Efremidis, N. C. Deliolanis, K. Vyrsokinos, C. Manolikas, S. Ves and E. D. Vanidhis Synopsis: An analytical description is presented of the generalized optical response for non-absorbing crystals of point-group symmetry under the influence of an externally applied electric field. Configurations of light propagation and applied electric field directions that try to decouple the contribution of the observed effects are identified. Online 8 September 2011

J. Appl. Cryst. (2011). 44, 1111-1119  [ doi:10.1107/S0021889811024423 ] Hard X-ray diffraction scanning tomography with sub-micrometre spatial resolution: application to an annealed -U0.85Mo0.15 particle H. Palancher, R. Tucoulou, P. Bleuet, A. Bonnin, E. Welcomme and P. Cloetens Synopsis: A UMoAl multi-phase particle has been investigated by scanning X-ray diffraction computed tomography, revealing a micrometre-scale layered embedded structure morphology that is accessible neither via classical two-dimensional X-ray diffraction mapping nor by electron microscopy. Online 8 September 2011

short communications

J. Appl. Cryst. (2011). 44, 1120-1122  [ doi:10.1107/S0021889811034911 ] First data acquired on the extended Q-range small-angle neutron scattering (EQ-SANS) diffractometer at the Spallation Neutron Source D. Liu, K. Hong, C. Y. Gao, Y. Melnichenko, K. Littrell, G. Smith and J. Zhao Synopsis: The EQ-SANS instrument has completed its construction and commission and is ready to serve users. Initial experiments show that the instrument has met its design goals. Online 8 September 2011

J. Appl. Cryst. (2011). 44, 1123-1126  [ doi:10.1107/S0021889811033255 ] Accessing the hidden lamellar nanostructure of semi-crystalline nascent polymers by small-angle X-ray scattering contrast variation H. Westfahl Jr and M. B. Cardoso Synopsis: The small-angle X-ray scattering contrast variation technique is able to suppress the air/grain interface scattering and highlights the contribution from the internal polymeric lamella. Online 8 September 2011

J. Appl. Cryst. (2011). 44, 1127-1129  [ doi:10.1107/S0021889811033322 ] The effect of gravity on the resolution of small-angle neutron diffraction peaks D. F. R. Mildner, J. G. Barker and S. R. Kline Synopsis: Taking gravity into account, the major axes of resolution ellipses for neutron diffraction peaks at small scattering vectors all point to a position vertically above the incident beam center on the detector. Online 8 September 2011

computer programs

J. Appl. Cryst. (2011). 44, 1130-1131  [ doi:10.1107/S0021889811029608 ] CrysPage: a program for displaying images of crystallization trials, rapid comparisons and analysis L. Esser and D. Xia Synopsis: A program has been written to display photographic images from 16 96-well plates obtained from high-throughput crystallization trials. Potential hits can be sorted and inspected according the chemical composition of their precipitant. Online 18 August 2011

J. Appl. Cryst. (2011). 44, 1132-1136  [ doi:10.1107/S0021889811030731 ] EDIFF: a program for automated unit-cell determination and indexing of electron diffraction data L. Jiang, D. Georgieva and J. P. Abrahams Synopsis: EDIFF is a software suite for unit-cell determination of three-dimensional nanocrystals from randomly oriented electron diffraction patterns. It also fits and indexes the diffraction patterns. Online 8 September 2011

addenda and errata

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