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arXiv · 1005.4481

Molecular Dynamics Simulations of Heat Conduction in Nanostructures: Effect of Heat Bath

Jie Chen·Gang Zhang·Baowen Li
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Abstract

We investigate systematically the impacts of heat bath used in molecular dynamics simulations on heat conduction in nanostructures exemplified by Silicon Nanowires (SiNWs) and Silicon/Germanium nano junction. It is found that multiple layers of Nosé-Hoover heat bath are required to reduce the temperature jump at the boundary, while only a single layer of Langevin heat bath is sufficient to generate a linear temperature profile with small boundary temperature jump. Moreover, an intermediate value of heat bath parameter is recommended for both Nosé-Hoover and Langevin heat bath in order to achieve correct temperature profile and thermal conductivity in homogeneous materials. Furthermore, the thermal rectification ratio in Si/Ge thermal diode depends on the choice of Nosé-Hoover heat bath parameter remarkably, which may lead to non-physical results. In contrast, Langevin heat bath is recommended because it can produce consistent results with experiment in large heat bath parameter range.

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Jie Chen, Gang Zhang, Baowen Li. 2010-05-25. Molecular Dynamics Simulations of Heat Conduction in Nanostructures: Effect of Heat Bath. https://doi.org/10.1143/jpsj.79.074604

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