Two-body interatomic potentials in the Morse potential form have been developed for bismuth telluride, and the potentials are used in molecular dynamics (MD) 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.
- Heat Transfer Division
Molecular Dynamics Simulations of the Thermal Conductivity of Bismuth Telluride Using Two-Body Interatomic Potentials
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Qiu, B, & Ruan, X. "Molecular Dynamics Simulations of the Thermal Conductivity of Bismuth Telluride Using Two-Body Interatomic Potentials." Proceedings of the ASME 2009 Heat Transfer Summer Conference collocated with the InterPACK09 and 3rd Energy Sustainability Conferences. Volume 2: Theory and Fundamental Research; Aerospace Heat Transfer; Gas Turbine Heat Transfer; Computational Heat Transfer. San Francisco, California, USA. July 19–23, 2009. pp. 145-158. ASME. https://doi.org/10.1115/HT2009-88157
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