中国物理B ›› 1996, Vol. 5 ›› Issue (6): 431-437.doi: 10.1088/1004-423X/5/6/004

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MOLECULAR DYNAMICS STUDY OF LIQUID ALUMINIUM BY EMBEDDED-ATOM METHOD

叶亦英1, 蔡军2   

  1. (1)The Center of Instrumental Analysis, Wuhan University, Wuhan 430072, China; (2)The Center of Instrumental Analysis, Wuhan University, Wuhan 430072, China;Department of Physics, Wuhan University, Wuhan 430072, China
  • 收稿日期:1995-01-03 修回日期:1996-01-15 出版日期:1996-06-20 发布日期:1996-06-20

MOLECULAR DYNAMICS STUDY OF LIQUID ALUMINIUM BY EMBEDDED-ATOM METHOD

CAI JUN (蔡军)ab, YE YI-YING (叶亦英)a   

  1. a The Center of Instrumental Analysis, Wuhan University, Wuhan 430072, China; bDepartment of Physics, Wuhan University, Wuhan 430072, China
  • Received:1995-01-03 Revised:1996-01-15 Online:1996-06-20 Published:1996-06-20

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摘要： A molecular-dynamics scheme in the embedded-atom method is shown to be the efficient and accurate in studying liquid aluminium system. The ability of the method in studying liquid system is demonstrated by calculating the intent heat, self-diffusion coefficient, pair distribution function of aluminium, and so on. All of the results agree well with experimental results. The background electron density is also calculated using this method, and the result shows that a discontinuous change occurs at melting point for the electron density in the system.

Abstract: A molecular-dynamics scheme in the embedded-atom method is shown to be the efficient and accurate in studying liquid aluminium system. The ability of the method in studying liquid system is demonstrated by calculating the intent heat, self-diffusion coefficient, pair distribution function of aluminium, and so on. All of the results agree well with experimental results. The background electron density is also calculated using this method, and the result shows that a discontinuous change occurs at melting point for the electron density in the system.

中图分类号:  (Computer simulation of liquid structure)

  • 61.20.Ja
66.10.C- (Diffusion and thermal diffusion) 61.25.Mv (Liquid metals and alloys)