Parametric Rietveld refinement
Journal of Applied Crystallography
Volume 40, Issue 1, pages 87–95, February 2007
How to Cite
Stinton, G. W. and Evans, J. S. O. (2007), Parametric Rietveld refinement. Jnl Applied Crystallography, 40: 87–95. doi: 10.1107/S0021889806043275
- powder diffraction;
- Rietveld refinement.
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.