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Thermal transport properties of single-layer black phosphorus from extensive molecular dynamics simulations
journal contribution
posted on 2018-11-27, 11:29 authored by Ke Xu, Zheyong Fan, Jicheng Zhang, Ning Wei, Tapio Ala-NissilaTapio Ala-NissilaWe compute the anisotropic in-plane thermal conductivity of suspended single-layer black phosphorus (SLBP) using three molecular dynamics (MD) based methods, including the equilibrium MD method, the nonequilibrium MD (NEMD) method, and the homogeneous NEMD (HNEMD) method. Two existing parameterizations of the Stillinger–Weber (SW) potential for SLBP are used. Consistent results are obtained for all the three methods and conflicting results from previous MD simulations are critically assessed. Among the three methods, the HNEMD method is the most and the NEMD method the least efficient. The thermal conductivity values from our MD simulations are about an order of magnitude larger than the most recent predictions obtained using the Boltzmann transport equation approach considering long-range interactions in density functional theory calculations, suggesting that the short-range SW potential might be inadequate for describing the phonon anharmonicity in SLBP.
History
School
- Science
Department
- Mathematical Sciences
Published in
Modelling and Simulation in Materials Science and EngineeringVolume
26Issue
8Citation
XU, K. ... et al, 2018. Thermal transport properties of single-layer black phosphorus from extensive molecular dynamics simulations. Modelling and Simulation in Materials Science and Engineering, 26 (8), 085001.Publisher
© IOP Publishing LtdVersion
- AM (Accepted Manuscript)
Publisher statement
This is an author-created, un-copyedited version of an article accepted for publication/published in Modelling and Simulation in Materials Science and Engineering. IOP Publishing Ltd is not responsible for any errors or omissions in this version of the manuscript or any version derived from it. The Version of Record is available online at https://doi.org/10.1088/1361-651X/aae180Acceptance date
2018-11-01Publication date
2018-10-15Copyright date
2018ISSN
0965-0393eISSN
1361-651XPublisher version
Language
- en