Effects of Voigt diffraction peak profiles on the pair distribution function

Beyer, J.; Roth, N.; Brummerstedt Iversen, B.

doi:10.1107/S2053273321011840

Acta Crystallographica Section A
Acta Crystallographica
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Figure 2
Rietveld refinement results for a Ni powder using a Voigt diffraction peak profile. The reported Voigt peak profile parameters ( $[K_{\rm G}^*,K_{\rm L}^*, \delta _{\rm G}^*,\delta _{\rm L}^*]$ ) are the corresponding FWHM parameters used in the definition of the Voigt function. These were chosen for modelling rather than the `standard deviation' and HWHM to make their refined values directly comparable. See Table S1 for all refined values and for the relation between $[(K_{\rm G}^*,K_{\rm L}^*, \delta _{\rm G}^*,\delta _{\rm L}^*)]$ and $[(K_{\rm G},K_{\rm L},\delta_{\rm G},\delta_{\rm L})]$ . The value of $[U_{\rm iso}]$ was calculated from the refined value of $[B_{\rm iso}]$ using $[U_{\rm iso} = B_{\rm iso}/8\pi ^{2}]$ .

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ISSN: 2053-2733

Volume 78| Part 1| January 2022| Pages 10-20

https://doi.org/10.1107/S2053273321011840

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