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Parametric Rietveld refinement
Author(s) -
Stinton Graham W.,
Evans John S. O.
Publication year - 2007
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/s0021889806043275
Subject(s) - rietveld refinement , parametric statistics , materials science , computer science , crystallography , mathematics , chemistry , crystal structure , statistics
In this paper the method of parametric Rietveld refinement is described, in which an ensemble of diffraction data collected as a function of time, temperature, pressure or any other variable are fitted to a single evolving structural model. Parametric refinement offers a number of potential benefits over independent or sequential analysis. It can lead to higher precision of refined parameters, offers the possibility of applying physically realistic models during data analysis, allows the refinement of `non‐crystallographic' quantities such as temperature or rate constants directly from diffraction data, and can help avoid false minima.