Please use this identifier to cite or link to this item:
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
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.
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
ISSN: 00319015
DOI: 10.1143/JPSJ.79.074604
Appears in Collections:Staff Publications

Show full item record
Files in This Item:
There are no files associated with this item.


checked on Dec 5, 2018


checked on Nov 20, 2018

Page view(s)

checked on Oct 19, 2018

Google ScholarTM



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.