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Efficient fitting of single-crystal diffuse scattering in interaction space: a mean-field approach
The diffraction patterns of crystalline materials with strongly correlated disorder are characterized by the presence of structured diffuse scattering. Conventional analysis approaches generally seek to interpret this scattering either atomistically or in terms of pairwise (Warren–Cowley) correlatio...
Autores principales: | , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
International Union of Crystallography
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8733889/ https://www.ncbi.nlm.nih.gov/pubmed/35059206 http://dx.doi.org/10.1107/S2052252521009982 |
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author | Schmidt, Ella M. Bulled, Johnathan M. Goodwin, Andrew L. |
author_facet | Schmidt, Ella M. Bulled, Johnathan M. Goodwin, Andrew L. |
author_sort | Schmidt, Ella M. |
collection | PubMed |
description | The diffraction patterns of crystalline materials with strongly correlated disorder are characterized by the presence of structured diffuse scattering. Conventional analysis approaches generally seek to interpret this scattering either atomistically or in terms of pairwise (Warren–Cowley) correlation parameters. Here it is demonstrated how a mean-field methodology allows efficient fitting of diffuse scattering directly in terms of a microscopic interaction model. In this way the approach gives as its output the underlying physics responsible for correlated disorder. Moreover, the use of a very small number of parameters during fitting renders the approach surprisingly robust to data incompleteness, a particular advantage when seeking to interpret single-crystal diffuse scattering measured in complex sample environments. As the basis of this proof-of-concept study, a toy model is used based on strongly correlated disorder in diammine mercury(II) halides. |
format | Online Article Text |
id | pubmed-8733889 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | International Union of Crystallography |
record_format | MEDLINE/PubMed |
spelling | pubmed-87338892022-01-19 Efficient fitting of single-crystal diffuse scattering in interaction space: a mean-field approach Schmidt, Ella M. Bulled, Johnathan M. Goodwin, Andrew L. IUCrJ Research Papers The diffraction patterns of crystalline materials with strongly correlated disorder are characterized by the presence of structured diffuse scattering. Conventional analysis approaches generally seek to interpret this scattering either atomistically or in terms of pairwise (Warren–Cowley) correlation parameters. Here it is demonstrated how a mean-field methodology allows efficient fitting of diffuse scattering directly in terms of a microscopic interaction model. In this way the approach gives as its output the underlying physics responsible for correlated disorder. Moreover, the use of a very small number of parameters during fitting renders the approach surprisingly robust to data incompleteness, a particular advantage when seeking to interpret single-crystal diffuse scattering measured in complex sample environments. As the basis of this proof-of-concept study, a toy model is used based on strongly correlated disorder in diammine mercury(II) halides. International Union of Crystallography 2021-11-03 /pmc/articles/PMC8733889/ /pubmed/35059206 http://dx.doi.org/10.1107/S2052252521009982 Text en © Ella M. Schmidt et al. 2022 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 | Research Papers Schmidt, Ella M. Bulled, Johnathan M. Goodwin, Andrew L. Efficient fitting of single-crystal diffuse scattering in interaction space: a mean-field approach |
title | Efficient fitting of single-crystal diffuse scattering in interaction space: a mean-field approach |
title_full | Efficient fitting of single-crystal diffuse scattering in interaction space: a mean-field approach |
title_fullStr | Efficient fitting of single-crystal diffuse scattering in interaction space: a mean-field approach |
title_full_unstemmed | Efficient fitting of single-crystal diffuse scattering in interaction space: a mean-field approach |
title_short | Efficient fitting of single-crystal diffuse scattering in interaction space: a mean-field approach |
title_sort | efficient fitting of single-crystal diffuse scattering in interaction space: a mean-field approach |
topic | Research Papers |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8733889/ https://www.ncbi.nlm.nih.gov/pubmed/35059206 http://dx.doi.org/10.1107/S2052252521009982 |
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