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

概要

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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.
Physical Society of Japanの論文
2010-07-15