| Diffusion activation energy versus the favourable energy in two-order-parameter model:A molecular dynamics study of liquid Al |
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| 作者姓名： | 李宜德 郝清海 曹启龙 刘长松 |
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| 作者单位： | Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P. O. Box 1129, Hefei 230031, China;Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P. O. Box 1129, Hefei 230031, China;Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P. O. Box 1129, Hefei 230031, China;Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P. O. Box 1129, Hefei 230031, China |
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| 基金项目： | 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. |
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| 摘 要： | <正>In the present work,we find that both diffusion activation energy E_(a(D)) and E_(a(S~(ex))) 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 -S~(ex)(T,P)/k_B=a(P)+b(P)T+c(P) exp(E_f/k_BT),which together with the small ratio of E_f/k_BT leads to the relationship of excess entropy to temperature and pressure,i.e.S~(ex)■-cE_f/T, where c is about 12 and E_f(=△E-P△V) is the favourable energy.Therefore,there exists a simple relation between E_(a(S~(ex))) and E_f,i.e.E_(a(S~(ex)))■cE_f.
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| 关 键 词： | activation energy favourable energy molecular dynamics simulation |
| 收稿时间： | 1/4/2010 12:00:00 AM |
| 修稿时间： | 2/2/2010 12:00:00 AM |
Diffusion activation energy versus the favourable energy in two-order-parameter model：A molecular dynamics study of liquid Al |
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| Li Yi-De,Hao Qing-Hai,Cao Qi-Long and Liu Chang-Song.Diffusion activation energy versus the favourable energy in two-order-parameter model:A molecular dynamics study of liquid Al[J].Chinese Physics B,2010,19(8):86104-086104. |
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| Authors: | Li Yi-De Hao Qing-Hai Cao Qi-Long and Liu Chang-Song |
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| Institution: | Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, P. O. Box 1129, Hefei 230031, China |
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| 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≈-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. |
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| Keywords: | activation energy favourable energy molecular dynamics simulation |
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