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Influence of thermostatting on nonequilibrium molecular dynamics simulations of heat conduction in solids

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posted on 2019-12-18, 10:01 authored by Zhen Li, Shiyun Xiong, Charles Sievers, Yue Hu, Zheyong Fan, Ning Wei, Hua Bao, Shunda Chen, Davide Donadio, Tapio Ala-NissilaTapio Ala-Nissila
Nonequilibrium molecular dynamics (NEMD) has been extensively used to study thermal transport at various length scales in many materials. In this method, two local thermostats at different temperatures are used to generate a nonequilibrium steady state with a constant heat flux. Conventionally, the thermal conductivity of a finite system is calculated as the ratio between the heat flux and the temperature gradient extracted from the linear part of the temperature profile away from the local thermostats. Here, we show that, with a proper choice of the thermostat, the nonlinear part of the temperature profile should actually not be excluded in thermal transport calculations. We compare NEMD results against those from the atomistic Green’s function method in the ballistic regime and those from the homogeneous nonequilibrium molecular dynamics method in the ballistic-to-diffusive regime. These comparisons suggest that in all the transport regimes, one should directly calculate the thermal conductance from the temperature difference between the heat source and sink and, if needed, convert it into the thermal conductivity by multiplying it with the system length. Furthermore, we find that the Langevin thermostat outperforms the Nosé-Hoover (chain) thermostat in NEMD simulations because of its stochastic and local nature. We show that this is particularly important for studying asymmetric carbon-based nanostructures, for which the Nosé-Hoover thermostat can produce artifacts leading to unphysical thermal rectification.

Funding

National Natural Science Foundation of China (Grant No. 11502217)

National Natural Science Foundation of China (Grant No. 11804242)

Jiangsu Provincial Natural Science Foundation (Grant No. BK20160308)

National Natural Science Foundation of China (Grant No. 51676121)

National Natural Science Foundation of China (Grant No. 11974059)

Academy of Finland Centre of Excellence program QTF (Project No. 312298)

Aalto Science-IT project and Finland’s IT Center for Science (CSC)

History

School

  • Science

Department

  • Mathematical Sciences

Published in

The Journal of Chemical Physics

Volume

151

Issue

23

Publisher

AIP Publishing

Version

  • AM (Accepted Manuscript)

Rights holder

© Authors

Publisher statement

This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in The Journal of Chemical Physics, 151 (23), 234105 and may be found at https://aip.scitation.org/doi/10.1063/1.5132543.

Publication date

2019-12-16

Copyright date

2019

ISSN

0021-9606

eISSN

1089-7690

Language

  • en

Depositor

Prof Tapio Ala-Nissila. Deposit date: 17 December 2019

Article number

234105

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