Molecular dynamics simulations of lattice thermal conductivity of bismuth telluride using two-body interatomic potentials

Bo Qiu, Purdue University - Main Campus
X Ruan, Purdue University

Date of this Version



DOI: 10.1103/PhysRevB.80.165203

This document has been peer-reviewed.



Two-body interatomic potentials in the Morse potential form have been developed for bismuth telluride, and the potentials are used in molecular dynamics simulations to predict the thermal conductivity. The density-functional theory with local-density approximations is first used to calculate the total energies for many artificially distorted Bi2Te3 configurations to produce the energy surface. Then by fitting to this energy surface and other experimental data, the Morse potential form is parameterized. The fitted empirical interatomic potentials are shown to reproduce the elastic and phonon data well. Molecular dynamics simulations are then performed to predict the thermal conductivity of bulk Bi2Te3 at different temperatures, and the results agree with experimental data well.


Nanoscience and Nanotechnology