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Title: On the importance of collective excitations for thermal transport in graphene

We use equilibrium molecular dynamics (MD) simulations to study heat transport in bulk single-layer graphene. Through a modal analysis of the MD trajectories employing a time-domain formulation, we find that collective excitations involving flexural acoustic (ZA) phonons, which have been neglected in the previous MD studies, actually dominate the heat flow, generating as much as 78% of the flux. These collective excitations are, however, much less significant if the atomic displacements are constrained in the lattice plane. Although relaxation is slow, we find graphene to be a regular (non-anomalous) heat conductor for sample sizes of order 40 μm and more.
Authors:
;  [1]
  1. Département de Physique et Regroupement Québécois sur les Matériaux de Pointe (RQMP), Université de Montréal, C.P. 6128, Succursale Centre-Ville, Montréal, Québec H3C 3J7 (Canada)
Publication Date:
OSTI Identifier:
22399055
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 106; Journal Issue: 19; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; COLLECTIVE EXCITATIONS; EQUILIBRIUM; GRAPHENE; HEAT FLUX; HEAT TRANSFER; MOLECULAR DYNAMICS METHOD; PHONONS; RELAXATION; THERMAL CONDUCTION