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Oxide potentials from ab initio molecular dynamics: An assessment of their transferability

Abstract:
The potentials to transfer equally well between chemically similar systems, according to well-defined, physically motivated rules involving ion radii and polarizabilities were shown. These scaling rules allow one to transmute a potential for a given element in order to obtain a very reasonable first-order description of interactions in a different, related material. In addition, it was shown that the potentials to transfer equally well between chemically similar systems physically motivated rules involving ion radii and polarizabilities.
Publication status:
Published

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Publisher copy:
10.1063/1.1556073

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Institution:
University of Oxford
Department:
Oxford, MPLS, Materials
Journal:
JOURNAL OF CHEMICAL PHYSICS
Volume:
118
Issue:
13
Pages:
5718-5728
Publication date:
2003-04-01
DOI:
ISSN:
0021-9606
URN:
uuid:f6764c28-6194-4454-bbc6-71ef48c0efaa
Source identifiers:
369771
Local pid:
pubs:369771
Language:
English

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