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

武汉理工大学学报-材料科学版(英文版), 2008, 23(3): 415-418.

^1, , ^2, , ^3, , ^4,

1.State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China

2.State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China

3.State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China

4.State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China

基金项目: 国家重点基础研究发展计划(973计划)(2007CB607506) 教育部资助项目(NCET-04-0725) 国家自然科学基金(10672127)

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

LIU Lisheng ^1, , SUN Shijin ^2, , ZHANG Qingjie ^3, , ZHAI Pengcheng ^4,

1.State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China

2.State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China

3.State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China

4.State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070, China

Keywords： Skutterudite

Skutterudite CoAs3 is a potentially important thermoelectric material. Morse potential is employed here to carry out molecular dynamics simulations of nanobulk CoAs3 at the temperature of 0K. 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 CoAs3 abruptly ruptures at much higher strain level under tension than conventional bulk CoAs3. Both the extreme stresses under tension and compression are much higher than those of conventional bulk CoAs3.

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