Parametric Rietveld refinement

Stinton, G.W.; Evans, J.S.O.

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.

Citation

Stinton, G., & Evans, J. (2007). Parametric Rietveld refinement. Journal of Applied Crystallography, 40(1), 87-95. https://doi.org/10.1107/s0021889806043275

• Journal Article Type: Article
• Publication Date: Feb 1, 2007
• Deposit Date: May 11, 2007
• Publicly Available Date: May 19, 2010
• Journal: Journal of Applied Crystallography
• Print ISSN: 0021-8898
• Electronic ISSN: 1600-5767
• Publisher: International Union of Crystallography
• Peer Reviewed: Peer Reviewed
• Volume: 40
• Issue: 1
• Pages: 87-95
• DOI: https://doi.org/10.1107/s0021889806043275
• Keywords: Powder diffraction, Non-ambient, Rietveld refinement.
• Public URL: https://durham-repository.worktribe.com/output/1544277