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Simultaneous refinement of structure and microstructure of layered materials
Author(s) -
Leoni Matteo,
Gualtieri Alessandro F.,
Roveri Norberto
Publication year - 2004
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/s0021889803022787
Subject(s) - microstructure , stacking , nanocrystalline material , materials science , diamond , code (set theory) , stoichiometry , minification , crystallography , computer science , composite material , chemistry , physics , nanotechnology , nuclear magnetic resonance , set (abstract data type) , programming language
The recursive description of stacking in layered crystals, originally developed by Treacy et al. [ Proc. R. Soc. London Ser. A (1991), 433 , 499–520] and implemented in the DIFFaX code, is enclosed in a non‐linear least‐squares minimization routine and combined with additional models (of specimen‐related broadening and instrumental broadening) to allow the simultaneous refinement of both structural and microstructural parameters of a layered crystal. This implementation is named DIFFaX+ . As examples, the refinements both of a simulated pattern of diamond, showing fault clustering, and of the observed powder pattern of a synthetic stoichiometric nanocrystalline chrysotile are reported.