Comparison of simulations of liquid metals by classical and ab initio molecular dynamics

被引：12

作者：

Mitrokhin, Y ^{[1
]}

机构：

[1] Udmurt State Univ, Izhevsk 426034, Russia

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2006年 / 36卷 / 1-2期

关键词：

classical MD simulation; ab initio MD; liquid metals; melting process; diffusion coefficient; radial distribution function; electronic structure;

D O I：

10.1016/j.commatsci.2005.07.002

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The melting process in Cu and Ni has been simulated by two methods: the classical molecular dynamics (MD) method and ab initio MD one. Each of these methods has both advantages and drawbacks and they complete with each other. The main result of the comparative simulation is as follows. The ab initio MD gives a more accurate melting point T and some other physical properties than the classical MD. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：189 / 193

页数：5

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