Molecular dynamic simulation study on thermal transport coefficients of solid materials

doi:10.7523/j.issn.2095-6134.2012.5.004

Abstract

Abstract: NEMD and EMD simulations were performed to calculate thermal conductivities of solid materials. We used 12/6 L-J potential model for nonmetallic material argon and MEAM potential model for metal materials tungsten. Simulation results show that the thermal conductivities of nonmetal material argon are in good agreement with experimental results but the thermal conductivities of tungsten are 1-2 orders smaller than experimental results. Incorporation of free electron effect can lead to accurate thermal conductivity of tungsten.

Key words: thermal conductivity, molecular dynamics(MD), size effect, temperature dependence

CLC Number:

TK121

WANG Zeng-Hui, ZHAO Kai-Xuan, NI Ming-Jiu. Molecular dynamic simulation study on thermal transport coefficients of solid materials[J]. , 2012, 29(5): 599-604.

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