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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


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Institution:
University of Oxford
Division:
MPLS
Department:
Materials
Role:
Author
Journal:
journal of physical chemistry. B More from this journal
Volume:
110
Issue:
23
Pages:
11454-11460
Publication date:
2006-06-01
DOI:
EISSN:
1520-5207
ISSN:
1520-6106
Language:
English
Pubs id:
pubs:416056
UUID:
uuid:2147b7f7-ad12-4392-8427-8bdbaf4b38ec
Local pid:
pubs:416056
Source identifiers:
416056
Deposit date:
2013-11-16

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