Molecular dynamics simulation of self-diffusion coefficients for liquid metals

作     者：巨圆圆 张庆明 龚自正 姬广富 

作者机构：State Key Laboratory of Explosion Science and Technology Beijing Institute of Technology National Key Laboratory of Science and Technology on Reliability and Environment Engineering Beijing Institute of Spacecraft Environment Engineering Laboratory for Shock Wave and Detonation Physics Research Institute of Fluid Physics China Academy of Engineering Physics 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2013年第22卷第8期

页      面：365-368页

核心收录：

学科分类：07[理学] 070203[理学-原子与分子物理] 0702[理学-物理学] 

基　　金：supported by the National Natural Science Foundation of China(Grant Nos.11032003 and 11221202) the National Basic Research Program of China(Grant No.2010CB731600) 

主　　题：molecular dynamics self-diffusion coefficients shear-viscosity liquid metals 

摘      要：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.