A simple solution to the Rietveld refinement recipe problem

Rietveld refinements are widely used for many purposes in the physical sciences. Conducting a Rietveld refinement typically requires expert input because correct results may require that parameters be added to the fit in the proper order. This order will depend on the nature of the data and the init...

Full description

Saved in:
Bibliographic Details
Published in:Journal of applied crystallography 2024-02, Vol.57 (Pt 1), p.175-180
Main Author: Toby, B H
Format: Article
Language:English
Subjects:
Chemistry
Crystallography
Parameters
Physical sciences
Research Papers
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:Rietveld refinements are widely used for many purposes in the physical sciences. Conducting a Rietveld refinement typically requires expert input because correct results may require that parameters be added to the fit in the proper order. This order will depend on the nature of the data and the initial parameter values. A mechanism for computing the next parameter to add to the refinement is shown. The fitting function is evaluated with the current parameter value set and each parameter incremented and decremented by a small offset. This provides the partial derivatives with respect to each parameter, along with information to discriminate meaningful values from numerical computational errors. The implementation of this mechanism in the open-source program is discussed. This new method is discussed as an important step towards the development of automated Rietveld refinement technology.
ISSN:0021-8898
1600-5767
1600-5767
DOI:10.1107/S1600576723011032