Melting curve for argon calculated from pure theory

被引:52
作者
Solca, J [1 ]
Dyson, AJ [1 ]
Steinebrunner, G [1 ]
Kirchner, B [1 ]
Huber, H [1 ]
机构
[1] Univ Basel, Inst Phys Chem, CH-4056 Basel, Switzerland
关键词
phase transitions; rare gases; molecular dynamics;
D O I
10.1016/S0301-0104(97)00317-0
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
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 fee crystal 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. (C) 1997 Elsevier Science B.V.
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页码:253 / 261
页数:9
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