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Title: Thermal transport properties of single-layer black phosphorus from extensive molecular dynamics simulations
Authors: Xu, Ke
Fan, Zheyong
Zhang, Jicheng
Wei, Ning
Ala-Nissila, Tapio
Keywords: Thermal conductivity
Black phosphorus
Molecular dynamics
Issue Date: 2018
Publisher: © IOP Publishing Ltd
Citation: 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.
Abstract: We 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.
Description: This paper is closed access until 15 October 2019.
Version: Accepted for publication
DOI: 10.1088/1361-651X/aae180
URI: https://dspace.lboro.ac.uk/2134/36237
Publisher Link: https://doi.org/10.1088/1361-651X/aae180
ISSN: 0965-0393
Appears in Collections:Closed Access (Maths)

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