Berlin 2012 – scientific programme
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O: Fachverband Oberflächenphysik
O 83: [TT] Transport: Graphene 2 (jointly with MA, HL, DY, DS, O)
O 83.11: Talk
Friday, March 30, 2012, 12:15–12:30, BH 334
Thermal Transport in Graphene: a Large-scale Molecular Dynamics Study — •Luiz Felipe C Pereira and Davide Donadio — Max Planck Insitute for Polymer Research, Mainz, Germany.
Carbon-based materials show exceptional thermal properties. The thermal conductivity of carbon allotropes can range five orders of magnitude. In the bulk, amorphous carbon is a very poor heat conductor, with κ ≈ 0.01 W/m/K, whereas diamond has the highest thermal conductivity among elemental solids, κ ≈ 2000 W/m/K at room temperature. Carbon nanostructures extend the range even further. Thermal conductivities as large as 5000 W/m/K have been measured for suspended graphene and carbon nanotubes. Nonetheless, there is still much controversy over the thermal transport properties of graphene, both experimentally and theoretically. We have performed extensive equilibrium and non-equilibrium molecular dynamics simulations aimed at understanding the mechanism of heat transport in graphene. In order to address the influence of system size on the simulation results, an aspect frequently overlooked in similar computational studies, we perform large scale molecular dynamics simulations of micrometer-size models containing more than 106 atoms. Furthermore, we investigate the influence of uniaxial strain on the thermal conductivity of graphene, and show that the resulting strain-induced anysotropy has a profound influence on its thermal conductivity.