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Thermal conductivity decomposition in two-dimensional materials: Application to graphene

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posted on 06.07.2017, 13:53 by Zheyong Fan, Luiz F. Pereira, Petri Hirvonen, Mikko M. Ervasti, Ken R. Elder, Davide Donadio, Tapio Ala-NissilaTapio Ala-Nissila, Ari Harju
Two-dimensional materials have unusual phonon spectra due to the presence of flexural (out-of-plane) modes. Although molecular dynamics simulations have been extensively used to study heat transport in such materials, conventional formalisms treat the phonon dynamics isotropically. Here, we decompose the microscopic heat current in atomistic simulations into in-plane and out-of-plane components, corresponding to in-plane and out-of-plane phonon dynamics, respectively. This decomposition allows for direct computation of the corresponding thermal conductivity components in two-dimensional materials. We apply this decomposition to study heat transport in suspended graphene, using both equilibrium and nonequilibrium molecular dynamics simulations. We show that the flexural component is responsible for about two-thirds of the total thermal conductivity in unstrained graphene, and the acoustic flexural component is responsible for the logarithmic divergence of the conductivity when a sufficiently large tensile strain is applied.

Funding

This research has been supported by the Academy of Finland through its Centres of Excellence Program (Project No. 251748). We acknowledge the computational resources provided by the Aalto Science-IT project and Finland’s IT Center for Science (CSC). Z.F. acknowledges the support of the National Natural Science Foundation of China (Grant No. 11404033). L.F.C.P. acknowledges financial support from the Brazilian government agency CAPES for project “Physical properties of nanostructured materials” (Grant No. 3195/2014) via its Science Without Borders program. P.H. acknowledges financial support from the Foundation for Aalto University Science and Technology. K.R.E. acknowledges financial support from the National Science Foundation under Grant No. DMR-1506634.

History

School

  • Science

Department

  • Mathematical Sciences

Published in

Physical Review B - Condensed Matter and Materials Physics

Volume

95

Issue

14

Citation

FAN, Z. ... et al, 2017. Thermal conductivity decomposition in two-dimensional materials: Application to graphene. Physical Review B - Condensed Matter and Materials Physics, 95 (14), 144309.

Publisher

© American Physical Society

Version

VoR (Version of Record)

Publisher statement

This work is made available according to the conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by-nc-nd/4.0/

Acceptance date

10/03/2017

Publication date

2017

Notes

This paper was accepted for publication in the journal Physical Review B - Condensed Matter and Materials Physics and is available at http://dx.doi.org/10.1103/PhysRevB.95.144309.

ISSN

1098-0121

eISSN

1550-235X

Language

en

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