Effects of Potential Models on Thermal Properties of Graphene in Molecular Dynamics Simulations

Abstract

Abstract: We compare Tersoff, Rebo and Airebo models in calculating thermal properties of graphene, including phonon dispersion, density of states, group velocities and thermal conductivity. It is found that phonon dispersions derived from Rebo and Airebo models are in better agreement with experiments, and density of states derived from Airebo model is close to predictions of first-principles. As for group velocities around Γ point, Rebo and Airebo models provide higher values than Tersoff model. We also find that thermal conductivity of graphene provided by Airebo model is about 1150 W·m^-1·K^-1, which agrees with experimental results. Compromising various factors, compared with Rebo and Tersoff models Airebo model may be suitable for describing thermal properties of graphene.

Key words: graphene, molecular dynamics, potential model, thermal conductivity

CLC Number:

TK124

ZOU Jihang, YE Zhenqiang, CAO Bingyang. Effects of Potential Models on Thermal Properties of Graphene in Molecular Dynamics Simulations[J]. CHINESE JOURNAL OF COMPUTATIONAL PHYSICS, 2017, 34(2): 221-229.

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