The Mechanical Properties of Skutterudite CoAs3 by Molecular Dynamics(MD) Simulation

被引：0
作者：
刘立胜
翟鹏程
机构：
[1] China
[2] State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University of Technology
[3] Wuhan 430070
来源：
Journal of Wuhan University of Technology(Materials Science Edition) | 2008年 / 03期
基金：
中国国家自然科学基金;
关键词：
Skutterudite; thermoelectric; molecular dynamics; Morse potential;
D O I：
暂无
中图分类号：
TB302.3 [机械试验法];
学科分类号：
0805 ; 080502 ;
摘要：
Skutterudite CoAs 3 is a potentially important thermoelectric material.Morse potential is employed here to carry out molecular dynamics simulations of nanobulk CoAs 3 at the temperature of 0 K.The stress-strain relationships under uniaxial tensile and/or compressive strain are obtained.The elastic modulus, extreme strength and deformation mechanism are studied.The simulation results indicate that nanobulk CoAs 3 abruptly ruptures at much higher strain level under tension than conventional bulk CoAs 3 .Both the extreme stresses under tension and compression are much higher than those of conventional bulk CoAs 3 .
引用
收藏
页码：415 / 418
页数：4
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