中国物理B ›› 2002, Vol. 11 ›› Issue (2): 139-143.doi: 10.1088/1009-1963/11/2/307

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇    下一篇

A Lennard-Jones embedded-atom potential and its application to the study of melting

王暾, 周富信, 刘曰武   

  1. State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100080, China
  • 收稿日期:2001-07-17 修回日期:2001-09-28 出版日期:2005-06-13 发布日期:2005-06-13
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant No. 19772066).

A Lennard-Jones embedded-atom potential and its application to the study of melting

Wang Tun (王暾), Zhou Fu-Xin (周富信), Liu Yue-Wu (刘曰武)   

  1. State Key Laboratory of Nonlinear Mechanics, Institute of Mechanics, Chinese Academy of Sciences, Beijing 100080, China
  • Received:2001-07-17 Revised:2001-09-28 Online:2005-06-13 Published:2005-06-13
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant No. 19772066).

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摘要： The nearest-neighbour Lennard-Jones potential from the embedded-atom method is extended to a form that includes more than nearest neighbours. The model has been applied to study melting with molecular dynamics. The calculated melting point, fractional volume change on melting, heat of fusion and linear coefficients of thermal expansion are in good agreement with experimental data. We have found that the second and third neighbours influence the melting point distinctly.

Abstract: The nearest-neighbour Lennard-Jones potential from the embedded-atom method is extended to a form that includes more than nearest neighbours. The model has been applied to study melting with molecular dynamics. The calculated melting point, fractional volume change on melting, heat of fusion and linear coefficients of thermal expansion are in good agreement with experimental data. We have found that the second and third neighbours influence the melting point distinctly.

Key words: many-body effects, melting, molecular dynamics

中图分类号:  (Solid-liquid transitions)

  • 64.70.D-