Molecular dynamics simulation of self-diffusion coefficients for liquid metals

The temperature-dependent coefficients of self-diffusion for liquid metals are simulated by molecular dynamics meth ods 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 co...

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Published inChinese physics B Vol. 22; no. 8; pp. 365 - 368
Main Author 巨圆圆 张庆明 龚自正 姬广富
Format Journal Article
LanguageEnglish
Published 01.08.2013
Subjects
Activation energy
Arrhenius
Employment
Fittings
Inverse
Liquid metals
Logarithms
Molecular dynamics
Simulation
分子动力学方法
分子动力学模拟
消耗臭氧层物质
液态金属
温度变化
爱因斯坦关系
自扩散系数
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ISSN1674-1056
2058-3834
1741-4199
DOI10.1088/1674-1056/22/8/083101

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Summary:The temperature-dependent coefficients of self-diffusion for liquid metals are simulated by molecular dynamics meth ods 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 litera ture 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.
Bibliography:molecular dynamics, self-diffusion coefficients, shear-viscosity, liquid metals
11-5639/O4
Ju Yuan-Yuan, Zhang Qing-Ming, Gong Zi-Zheng, and Ji Guang-Fu State Key Laboratory of Explosion Science and Technology, Beijing Institute of Technology, Beijing 10008 I, 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
The temperature-dependent coefficients of self-diffusion for liquid metals are simulated by molecular dynamics meth ods 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 litera ture 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.
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ISSN:1674-1056
2058-3834
1741-4199
DOI:10.1088/1674-1056/22/8/083101