中国物理B ›› 2013, Vol. 22 ›› Issue (8): 83101-083101.doi: 10.1088/1674-1056/22/8/083101

• ATOMIC AND MOLECULAR PHYSICS • 上一篇    下一篇

Molecular dynamics simulation of self-diffusion coefficients for liquid metals

巨圆圆a, 张庆明a, 龚自正b, 姬广富c   

  1. a State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China;
    b National Key Laboratory of Science and Technology on Reliability and Environment Engineering, Beijing Institute of Spacecraft Environment Engineering, Beijing 100094, China;
    c Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China
  • 收稿日期:2012-12-10 修回日期:2013-03-29 出版日期:2013-06-27 发布日期:2013-06-27
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11032003 and 11221202) and the National Basic Research Program of China (Grant No. 2010CB731600).

Molecular dynamics simulation of self-diffusion coefficients for liquid metals

Ju Yuan-Yuan (巨圆圆)a, Zhang Qing-Ming (张庆明)a, Gong Zi-Zheng (龚自正)b, Ji Guang-Fu (姬广富)c   

  1. a State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 100081, China;
    b National Key Laboratory of Science and Technology on Reliability and Environment Engineering, Beijing Institute of Spacecraft Environment Engineering, Beijing 100094, China;
    c Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, China Academy of Engineering Physics, Mianyang 621900, China
  • Received:2012-12-10 Revised:2013-03-29 Online:2013-06-27 Published:2013-06-27
  • Contact: Zhang Qing-Ming E-mail:qmzhang@bit.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 11032003 and 11221202) and the National Basic Research Program of China (Grant No. 2010CB731600).

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摘要： The temperature-dependent coefficients of self-diffusion for liquid metals are simulated by molecular dynamics methods based on the embedded-atom-method (EAM) potential function. The simulated results show that a good inverse linear relation exists between the natural logarithm of self-diffusion coefficients and temperature, though the results in the literature vary somewhat, due to the employment of different potential functions. The estimated activation energy of liquid metals obtained by fitting the Arrhenius formula is close to the experimental data. The temperature-dependent shear-viscosities obtained from the Stokes-Einstein relation in conjunction with the results of molecular dynamics simulation are generally consistent with other values in the literature.

关键词: molecular dynamics, self-diffusion coefficients, shear-viscosity, liquid metals

Abstract: The temperature-dependent coefficients of self-diffusion for liquid metals are simulated by molecular dynamics methods based on the embedded-atom-method (EAM) potential function. The simulated results show that a good inverse linear relation exists between the natural logarithm of self-diffusion coefficients and temperature, though the results in the literature vary somewhat, due to the employment of different potential functions. The estimated activation energy of liquid metals obtained by fitting the Arrhenius formula is close to the experimental data. The temperature-dependent shear-viscosities obtained from the Stokes-Einstein relation in conjunction with the results of molecular dynamics simulation are generally consistent with other values in the literature.

Key words: molecular dynamics, self-diffusion coefficients, shear-viscosity, liquid metals

中图分类号:  (Molecule transport characteristics; molecular dynamics; electronic structure of polymers)

  • 31.15.at
61.20.Ja (Computer simulation of liquid structure) 66.30.Fq (Self-diffusion in metals, semimetals, and alloys) 87.15.Vv (Diffusion)