ArticleJournal of applied crystallography2024
A simple solution to the Rietveld refinement recipe problem.
Article in Journal of applied crystallography, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Automation of Rietveld refinement through machine learning.Journal of applied crystallography · 2026Article
- Linearization routines for the parameter space concept to determine crystal structures without Fourier inversion.Journal of applied crystallography · 2025Article
- A Quantitative Phase Analysis by Neutron Diffraction of Conventional and Advanced Aluminum Alloys Thermally Conditioned for Elevated-Temperature Applications.Materials (Basel, Switzerland) · 2024Article
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1 author.
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Abstract
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
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