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.
Whole powder pattern modelling macros for TOPAS / Scardi, Paolo; Azanza Ricardo, Cristy L.; Perez-Demydenko, Camilo; Coelho, Alan A.. - In: JOURNAL OF APPLIED CRYSTALLOGRAPHY. - ISSN 0021-8898. - ELETTRONICO. - 51:6(2018), pp. 1752-1765. [10.1107/S160057671801289X]
Whole powder pattern modelling macros for TOPAS
Scardi, Paolo;Azanza Ricardo, Cristy L.;Perez-Demydenko, Camilo;
2018-01-01
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.| File | Dimensione | Formato | |
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