Melting curve for argon calculated from pure theory

The melting curve of argon is determined from non-equilibrium molecular dynamics simulations performed in the NPH ensemble. The interatomic interactions are described by an ab initio pair potential constructed by Woon. Clusters of vacancy defects in the otherwise perfect fcc cyrstal are created prio...

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Bibliographic Details
Published in:Chemical physics 1997-12, Vol.224 (2), p.253-261
Main Authors: Solca, Jan, Dyson, Anthony J., Steinebrunner, Gerold, Kirchner, Barbara, Huber, Hanspeter
Format: Article
Language:English
Subjects:
Molecular dynamics
Phase transitions
Rare gases
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Summary:The melting curve of argon is determined from non-equilibrium molecular dynamics simulations performed in the NPH ensemble. The interatomic interactions are described by an ab initio pair potential constructed by Woon. Clusters of vacancy defects in the otherwise perfect fcc cyrstal are created prior to the melting simulations in order to provide nucleation sites for melting. The calculated melting curve is in good agreement with experimental measurements, suggesting that many-body and quantum effects are negligible for this property.
ISSN:0301-0104
DOI:10.1016/S0301-0104(97)00317-0