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Quantification of local geometry and local symmetry in models of disordered materials

Abstract:

We suggest two metrics for assessing the quality of atomistic configurations of disordered materials, both of which are based on quantifying the orientational distribution of neighbours around each atom in the configuration. The first metric is that of geometric invariance: i.e., the extent to which the neighbour arrangements are as similar as possible for different atoms, allowing for variations in frame of reference. The second metric concerns the degree of local symmetry. We propose that f...

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Publication status:
Published

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Publisher copy:
10.1002/pssb.201248553

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Institution:
University of Oxford
Division:
MPLS
Department:
Chemistry
Sub department:
Inorganic Chemistry
Role:
Author
Journal:
PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
Volume:
250
Issue:
5
Pages:
949-956
Publication date:
2013-05-01
DOI:
EISSN:
1521-3951
ISSN:
0370-1972
Source identifiers:
405815
Language:
English
Keywords:
Pubs id:
pubs:405815
UUID:
uuid:e9df026b-1976-4257-9814-3d8ec15b5a00
Local pid:
pubs:405815
Deposit date:
2013-11-17

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