Whole powder pattern modelling macros for TOPAS
P Scardi and CL Azanza Ricardo and C Perez-Demydenko and AA Coelho, JOURNAL OF APPLIED CRYSTALLOGRAPHY, 51, 1752-1765 (2018).
Macros implementing the main concepts of the whole powder pattern modelling approach have been written for TOPAS. Size and strain broadening components of the diffraction line profiles can be convolved with the instrumental profile already available among the standard commands of TOPAS. Specific macros are presented with examples of applications including plastically deformed powders and atomistic simulations. A macro is presented for the modelling of surface relaxation effects in spherical nanocrystals.
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