- 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...
Expand abstract - Publication status:
- Published
- Publisher copy:
- 10.1021/jp061002u
-
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- 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
- Copyright date:
- 2006
Journal article
A first-principles description of liquid BeF2 and its mixtures with LiF: 2. Network formation in LiF-BeF2.
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