Please use this identifier to cite or link to this item: https://doi.org/10.1143/JPSJ.79.074604
Title: Molecular dynamics simulations of heat conduction in nanostructures: Effect of heat bath
Authors: Chen, J.
Zhang, G.
Li, B. 
Keywords: Heat bath
Heat conduction
Molecular dynamics
Nanostructure
Thermal rectification
Issue Date: Jul-2010
Citation: Chen, J., Zhang, G., Li, B. (2010-07). Molecular dynamics simulations of heat conduction in nanostructures: Effect of heat bath. Journal of the Physical Society of Japan 79 (7) : -. ScholarBank@NUS Repository. https://doi.org/10.1143/JPSJ.79.074604
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. © 2010 The Physical Society of Japan.
Source Title: Journal of the Physical Society of Japan
URI: http://scholarbank.nus.edu.sg/handle/10635/97246
ISSN: 00319015
DOI: 10.1143/JPSJ.79.074604
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