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

TL;DR

This paper optimizes Tersoff and Brenner empirical potentials to better match phonon dispersion and thermal transport data in graphene and carbon nanotubes, improving predictive accuracy.

Contribution

It introduces new parameter sets for Tersoff and Brenner potentials that enhance agreement with experimental phonon and thermal conductivity data.

Findings

Optimized parameters improve phonon velocity predictions.

Enhanced lattice thermal conductivity estimates in carbon nanotubes.

Better fit to structural and phonon dispersion data.

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 that are considerably improved compared to those obtained from the original parameter sets.