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rmc-discord: reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals

A user-friendly program has been developed to analyze diffuse scattering from single crystals with the reverse Monte Carlo method. The approach allows for refinement of correlated disorder from atomistic supercells with magnetic or structural (occupational and/or displacive) disorder. The program is...

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Detalles Bibliográficos
Autores principales: Morgan, Zachary J., Zhou, Haidong D., Chakoumakos, Bryan C., Ye, Feng
Formato: Online Artículo Texto
Lenguaje:English
Publicado: International Union of Crystallography 2021
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8662963/
https://www.ncbi.nlm.nih.gov/pubmed/34963773
http://dx.doi.org/10.1107/S1600576721010141
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author Morgan, Zachary J.
Zhou, Haidong D.
Chakoumakos, Bryan C.
Ye, Feng
author_facet Morgan, Zachary J.
Zhou, Haidong D.
Chakoumakos, Bryan C.
Ye, Feng
author_sort Morgan, Zachary J.
collection PubMed
description A user-friendly program has been developed to analyze diffuse scattering from single crystals with the reverse Monte Carlo method. The approach allows for refinement of correlated disorder from atomistic supercells with magnetic or structural (occupational and/or displacive) disorder. The program is written in Python and optimized for performance and efficiency. Refinements of two user cases obtained with legacy neutron-scattering data demonstrate the effectiveness of the approach and the developed program. It is shown with bixbyite, a naturally occurring magnetic mineral, that the calculated three-dimensional spin-pair correlations are resolved with finer real-space resolution compared with the pair distribution function calculated directly from the reciprocal-space pattern. With the triangular lattice Ba(3)Co(2)O(6)(CO(3))(0.7), refinements of occupational and displacive disorder are combined to extract the one-dimensional intra-chain correlations of carbonate molecules that move toward neighboring vacant sites to accommodate strain induced by electrostatic interactions. The program is packaged with a graphical user interface and extensible to serve the needs of single-crystal diffractometer instruments that collect diffuse-scattering data.
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spelling pubmed-86629632021-12-27 rmc-discord: reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals Morgan, Zachary J. Zhou, Haidong D. Chakoumakos, Bryan C. Ye, Feng J Appl Crystallogr Computer Programs A user-friendly program has been developed to analyze diffuse scattering from single crystals with the reverse Monte Carlo method. The approach allows for refinement of correlated disorder from atomistic supercells with magnetic or structural (occupational and/or displacive) disorder. The program is written in Python and optimized for performance and efficiency. Refinements of two user cases obtained with legacy neutron-scattering data demonstrate the effectiveness of the approach and the developed program. It is shown with bixbyite, a naturally occurring magnetic mineral, that the calculated three-dimensional spin-pair correlations are resolved with finer real-space resolution compared with the pair distribution function calculated directly from the reciprocal-space pattern. With the triangular lattice Ba(3)Co(2)O(6)(CO(3))(0.7), refinements of occupational and displacive disorder are combined to extract the one-dimensional intra-chain correlations of carbonate molecules that move toward neighboring vacant sites to accommodate strain induced by electrostatic interactions. The program is packaged with a graphical user interface and extensible to serve the needs of single-crystal diffractometer instruments that collect diffuse-scattering data. International Union of Crystallography 2021-11-23 /pmc/articles/PMC8662963/ /pubmed/34963773 http://dx.doi.org/10.1107/S1600576721010141 Text en © Zachary J. Morgan et al. 2021 https://creativecommons.org/licenses/by/4.0/This is an open-access article distributed under the terms of the Creative Commons Attribution (CC-BY) Licence, which permits unrestricted use, distribution, and reproduction in any medium, provided the original authors and source are cited.
spellingShingle Computer Programs
Morgan, Zachary J.
Zhou, Haidong D.
Chakoumakos, Bryan C.
Ye, Feng
rmc-discord: reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals
title rmc-discord: reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals
title_full rmc-discord: reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals
title_fullStr rmc-discord: reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals
title_full_unstemmed rmc-discord: reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals
title_short rmc-discord: reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals
title_sort rmc-discord: reverse monte carlo refinement of diffuse scattering and correlated disorder from single crystals
topic Computer Programs
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8662963/
https://www.ncbi.nlm.nih.gov/pubmed/34963773
http://dx.doi.org/10.1107/S1600576721010141
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