Interpretation of apparent thermal conductivity in finite systems from equilibrium molecular dynamics simulations

Haikuan Dong, Shiyun Xiong, Zheyong Fan, Ping Qian, Yanjing Su, Tapio Ala-Nissila

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Abstract

We propose a way to properly interpret the apparent thermal conductivity obtained for finite systems using equilibrium molecular dynamics simulations (EMD) with fixed or open boundary conditions in the transport direction. In such systems the heat current autocorrelation function develops negative values after a correlation time which is proportional to the length of the simulation cell in the transport direction. Accordingly, the running thermal conductivity develops a maximum value at the same correlation time and eventually decays to zero. By comparing EMD with nonequilibrium molecular dynamics (NEMD) simulations, we conclude that the maximum thermal conductivity from EMD in a system with domain length 2L is equal to the thermal conductivity from NEMD in a system with domain length L. This facilitates the use of nonperiodic-boundary EMD for thermal transport in finite samples in close correspondence to NEMD.

Original languageEnglish
Article number035417
Pages (from-to)1-6
Number of pages6
JournalPhysical Review B
Volume103
Issue number3
DOIs
Publication statusPublished - 19 Jan 2021
MoE publication typeA1 Journal article-refereed

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