中国物理B ›› 2010, Vol. 19 ›› Issue (8): 86104-086104.doi: 10.1088/1674-1056/19/8/086104

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Diffusion activation energy versus the favourable energy in two-order-parameter model:A molecular dynamics study of liquid Al

李宜德, 郝清海, 曹启龙, 刘长松   

  1. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P. O. Box 1129, Hefei 230031, China
  • 收稿日期:2010-01-04 修回日期:2010-02-02 出版日期:2010-08-15 发布日期:2010-08-15
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 10674135, 10874182 and 50803066), the Foundation of the Education Committee of Anhui Province, China (Grant Nos. KJ2010A031 and KJ2010A012), and the Funds from the Centre of Computational Science, Hefei Institutes of Physical Sciences.

Diffusion activation energy versus the favourable energy in two-order-parameter model:A molecular dynamics study of liquid Al

Li Yi-De(李宜德)a)b), Hao Qing-Hai(郝清海)a), Cao Qi-Long(曹启龙)a), and Liu Chang-Song(刘长松)a)   

  1. a Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P. O. Box 1129, Hefei 230031, China; b School of Physics and Material Science, Anhui University, Hefei 230039, China
  • Received:2010-01-04 Revised:2010-02-02 Online:2010-08-15 Published:2010-08-15
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 10674135, 10874182 and 50803066), the Foundation of the Education Committee of Anhui Province, China (Grant Nos. KJ2010A031 and KJ2010A012), and the Funds from the Centre of Computational Science, Hefei Institutes of Physical Sciences.

摘要: In the present work, we find that both diffusion activation energy Ea(D) and Ea(Sex) increase linearly with pressure and have the same slope (0.022±0.001 eV/GPa) for liquid Al. The temperature and pressure dependence of excess entropy is well fitted by the expression -Sex(T,P)/kB=a(P)+b(P)T+c(P)exp(Ef/kBT), which together with the small ratio of Ef/kBT leads to the relationship of excess entropy to temperature and pressure, i.e. Sex≈-cEf/T, where c is about 12 and Ef (=Δ E-PΔV) is the favourable energy. Therefore, there exists a simple relation between Ea(Sex) and Ef, i.e. Ea(Sex)≈cEf.

Abstract: In the present work, we find that both diffusion activation energy Ea(D) and Ea(Sex) increase linearly with pressure and have the same slope (0.022±0.001 eV/GPa) for liquid Al. The temperature and pressure dependence of excess entropy is well fitted by the expression -Sex(T,P)/kB=a(P)+b(P)T+c(P)exp(Ef/kBT), which together with the small ratio of Ef/kBT leads to the relationship of excess entropy to temperature and pressure, i.e. Sex$\simeq$-cEf/T, where c is about 12 and Ef (=Δ E - PΔV) is the favourable energy. Therefore, there exists a simple relation between Ea(Sex) and Ef, i.e. Ea(Sex$\simeq$ cEf.

Key words: activation energy, favourable energy, molecular dynamics simulation

中图分类号:  (Liquid metals and alloys)

  • 61.25.Mv
61.20.Ja (Computer simulation of liquid structure) 65.20.-w (Thermal properties of liquids) 66.10.C- (Diffusion and thermal diffusion)