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Efficient fitting of single-crystal diffuse scattering in interaction space: a mean-field approach

Abstract:

The diffraction patterns of crystalline materials with strongly-correlated disorder are characterised 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 we demonstrate 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 a...

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Publication status:
Published
Peer review status:
Peer reviewed

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Publisher copy:
10.1107/S2052252521009982

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More by this author
Institution:
University of Oxford
Department:
CHEMISTRY
Sub department:
Inorganic Chemistry
Role:
Author
ORCID:
0000-0002-0687-9963
More by this author
Institution:
University of Oxford
Department:
CHEMISTRY
Sub department:
Inorganic Chemistry
Oxford college:
St Anne's College
Role:
Author
ORCID:
0000-0001-9231-3749
Publisher:
International Union of Crystallography Publisher's website
Journal:
IUCrJ Journal website
Volume:
9
Issue:
1
Pages:
21-30
Publication date:
2021-11-03
Acceptance date:
2021-09-24
DOI:
EISSN:
2052-2525
Language:
English
Keywords:
Pubs id:
1189262
Local pid:
pubs:1189262
Deposit date:
2021-09-27

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