The Mechanical Properties of Skutterudite CoAs3 by Molecular Dynamics（MD） Simulation
来源期刊：Journal Of Wuhan University Of Technology Materials Science Edition2008年第3期
论文作者：刘立胜 翟鹏程
文章页码：415 - 418
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 .
刘立胜，翟鹏程
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 .
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