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A first-principles description of liquid BeF2 and its mixtures with LiF: 2. Network formation in LiF-BeF2.

Abstract:

A polarizable ionic interaction potential, constructed from first-principles calculations, is used to examine the structure, vibrational spectra, and transport properties of molten mixtures of LiF and BeF2 across a range of compositions. The simulations reproduce the experimentally measured vibrational frequencies of the fluoroberyllate (BeF4(2-)) ions, which form in the melt, as well as conductivity and viscosity values across the composition range. Examination of the structures of the melts...

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Publication status:
Published

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Publisher copy:
10.1021/jp061002u

Authors


Salanne, M More by this author
Heaton, RJ More by this author
More by this author
Institution:
University of Oxford
Department:
Oxford, MPLS, Materials
Journal:
The journal of physical chemistry. B
Volume:
110
Issue:
23
Pages:
11461-11467
Publication date:
2006-06-05
DOI:
EISSN:
1520-5207
ISSN:
1520-6106
URN:
uuid:f195d537-50a6-4fbc-a4ae-77fb4e48d675
Source identifiers:
416075
Local pid:
pubs:416075
Language:
English

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