Molecular dynamics study of thermal properties of noble metals

被引：34

作者：

Ahmed, E ^{[1
]}

Akhter, JI ^{[1
]}

Ahmad, M ^{[1
]}

机构：

[1] Pakistan Inst Nucl Sci & Technol, Div Nucl Phys, Islamabad, Pakistan

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2004年 / 31卷 / 3-4期

关键词：

molecular dynamics simulation; noble metals; thermal properties;

D O I：

10.1016/j.commatsci.2004.03.020

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Molecular dynamics simulations have been applied to investigate thermal properties of Ag and Au. Semi-empirical potentials, based on the embedded atom method (EAM) have been employed to calculate lattice parameter, energy per atom, mean square displacements and radial distribution function for the two metals. Thermal properties like specific heat, thermal coefficient of linear expansion and melting temperature are deduced from the calculated parameters. Results are found to compare well with the experimental results. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：309 / 316

页数：8

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