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Whole powder pattern modelling macros for TOPAS
Author(s) -
Scardi Paolo,
Azanza Ricardo Cristy L.,
Perez-Demydenko Camilo,
Coelho Alan A.
Publication year - 2018
Publication title -
journal of applied crystallography
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.429
H-Index - 162
ISSN - 1600-5767
DOI - 10.1107/s160057671801289x
Subject(s) - macro , materials science , diffraction , relaxation (psychology) , powder diffraction , crystallography , computer science , optics , physics , chemistry , psychology , social psychology , programming language
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.