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NanoPDF64 : software package for theoretical calculation and quantitative real‐space analysis of powder diffraction data of nanocrystals
Author(s) -
Skrobas Kazimierz,
Stelmakh Svitlana,
Gierlotka Stanislaw,
Palosz Bogdan F.
Publication year - 2017
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/s1600576717013152
Subject(s) - nanocrystal , powder diffraction , diffraction , stacking , fourier transform , shell (structure) , materials science , computational physics , crystallography , molecular physics , optics , physics , chemistry , nanotechnology , nuclear magnetic resonance , quantum mechanics , composite material
NanoPDF64 is a tool designed for structural analysis of nanocrystals based on examination of powder diffraction data with application of real‐space analysis. The program allows for fast building of models of nanocrystals consisting of up to several hundred thousand atoms with either cubic or hexagonal close packed structure. The nanocrystal structure may be modified by introducing stacking faults, density modulation waves ( i.e. the core–shell model) and thermal atomic vibrations. The program calculates diffraction patterns and, by Fourier transform, the reduced pair distribution functions G ( r ) for the models. Experimental G ( r )s may be quantitatively analyzed by least‐squares fitting with an analytical formula.