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Scardi, Paolo; Azanza Ricardo, Cristy L.; Perez-Demydenko, Camilo; Coelho, Alan A.
Journal of applied crystallography, December 2018, 2018-12-01, 20181201, Volume: 51, Issue: 6Journal Article
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. Macros implementing the main concepts of the whole powder pattern modelling approach have been written for TOPAS, taking into account the size and strain broadening components of the diffraction line profiles.
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