Optimized Tersoff and Brenner empirical potential parameters for lattice dynamics and phonon thermal transport in carbon nanotubes and graphene

L. Lindsay, D. A. Broido

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Abstract

We have examined the commonly used Tersoff and Brenner empirical interatomic potentials in the context of the phonon dispersions in graphene. We have found a parameter set for each empirical potential that provides improved fits to some structural data and to the in-plane phonon-dispersion data for graphite. These optimized parameter sets yield values of the acoustic-phonon velocities that are in better agreement with measured data. They also provide lattice thermal conductivity values in single-walled carbon nanotubes and graphene that are considerably improved compared to those obtained from the original parameter sets.

Original languageEnglish
Article number205441
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume81
Issue number20
DOIs
StatePublished - May 27 2010
Externally publishedYes

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