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Parametric Rietveld refinement.

Stinton, G. W. and Evans, J. S. O. (2007) 'Parametric Rietveld refinement.', Journal of applied crystallography., 40 (1). pp. 87-95.

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.

Item Type:Article
Keywords:Powder diffraction, Non-ambient, Rietveld refinement.
Full text:PDF - Published Version (889Kb)
Status:Peer-reviewed
Publisher Web site:http://dx.doi.org/10.1107/S0021889806043275
Record Created:11 May 2007
Last Modified:19 May 2010 11:07

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