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Parametric Rietveld refinement

Authors
Journal
Journal of Applied Crystallography
0021-8898
Publisher
International Union of Crystallography
Publication Date
Volume
40
Issue
1
Identifiers
DOI: 10.1107/s0021889806043275
Keywords
  • Research Papers

Abstract

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.

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