Whole powder pattern modelling macros for <i>TOPAS</i>

Abstract

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.