Monte Carlo simulation of the CaF2

A Monte Carlo simulation of CaF2 in the canonical ensemble was carried out using the Metropolis algorithm and the Soft-Core and Born–Mayer–Huggins potentials. By studying the behavior of the mean square displacement and the specific heat, the existence of a transition to a superionic phase at about...

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Bibliographic Details
Published in:The Journal of chemical physics 1994-06, Vol.100 (11), p.8381-8384
Main Author: Montani, Ruben A.
Format: Article
Language:English
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Summary:A Monte Carlo simulation of CaF2 in the canonical ensemble was carried out using the Metropolis algorithm and the Soft-Core and Born–Mayer–Huggins potentials. By studying the behavior of the mean square displacement and the specific heat, the existence of a transition to a superionic phase at about 1470 K was confirmed. A partial occupation of the interstitial sites in this superionic phase was also found.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.466784