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A first-principles description of liquid BeF2 and its mixtures with LiF: 1. Potential development and pure BeF2.

Abstract:

The construction of an interaction potential for BeF2 and its mixtures with LiF on a purely first-principles basis is described. The quality of the representation of the forces on the ions obtained from ab initio electronic structure calculations by various potentials, which include many-body interaction effects to different extents, are considered. The predictions of the properties of pure BeF2 obtained in simulations with a polarizable potential are then compared with experimental values. I...

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Publication status:
Published

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Publisher copy:
10.1021/jp061000+

Authors


Heaton, RJ More by this author
Brookes, R More by this author
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Materials
Salanne, M More by this author
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Journal:
The journal of physical chemistry. B
Volume:
110
Issue:
23
Pages:
11454-11460
Publication date:
2006-06-05
DOI:
EISSN:
1520-5207
ISSN:
1520-6106
URN:
uuid:2147b7f7-ad12-4392-8427-8bdbaf4b38ec
Source identifiers:
416056
Local pid:
pubs:416056
Language:
English

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