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Molecular Dynamics Simulations for Anisotropic Thermal Conductivity of Borophene

Yue Jia1, Chun Li1, *, Jinwu Jiang2, Ning Wei3, Yang Chen4, Yongjie Jessica Zhang5
1 School of Mechanics, Civil Engineering and Architecture, Northwestern Polytechnical University, Xi’an, 710129, China.
2 Shanghai Institute of Applied Mathematics and Mechanics, Shanghai University, Shanghai, 200433, China.
3 School of Mechanical Engineering, Jiangnan University, Wuxi, 214122, China.
4 College of Water Resources and Architectural Engineering, Northwest A&F University, Yangling, 712100, China.
5 Department of Mechanical Engineering, Carnegie Mellon University, Pittsburgh, 15213, USA.
* Corresponding Author: Chun Li. Email: .

Computers, Materials & Continua 2020, 63(2), 813-823.

Received 30 June 2019; Accepted 14 August 2019; Issue published 01 May 2020


The present work carries out molecular dynamics simulations to compute the thermal conductivity of the borophene nanoribbon and the borophene nanotube using the Muller-Plathe approach. We investigate the thermal conductivity of the armchair and zigzag borophenes, and show the strong anisotropic thermal conductivity property of borophene. We compare results of the borophene nanoribbon and the borophene nanotube, and find the thermal conductivity of the borophene is orientation dependent. The thermal conductivity of the borophene does not vary as changing the width of the borophene nanoribbon and the perimeter of the borophene nanotube. In addition, the thermal conductivity of the borophene is not sensitive to the applied strains and the background temperatures.


Borophene, molecular dynamics, thermal conductivity.

Cite This Article

Y. Jia, C. Li, J. Jiang, N. Wei, Y. Chen et al., "Molecular dynamics simulations for anisotropic thermal conductivity of borophene," Computers, Materials & Continua, vol. 63, no.2, pp. 813–823, 2020.

This work is licensed under a Creative Commons Attribution 4.0 International License , which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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