The Mechanical Properties of Skutterudite CoAs_3 by Molecular Dynamics(MD) Simulation

• 作 者: 刘立胜 翟鹏程
• 机 构: State Key Laboratory of Advanced Technology for Materials Synthesis and Processing Wuhan University
• 出 处: Journal of Wuhan University of Technology(Materials Science
• 发表日期: 2008年03期
• 关键词: extreme compressive Morse tensile modulus potentially relaxation uniaxial neighb

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 .

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. Stress-strain relationships under uniaxial tensile and / or compressive strains are obtained. 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.