Thermal Properties of Bi Doped PbTe Simulated by Molecular Dynamics

Abstract

The parameters of thermoelectric performance for thermal conductivity are investigated and need to more and more small value. In this work an analytical simulation model is affected of Bi doped PbTe compound on thermal properties simulated by classical molecular dynamics (MD). The MD simulation has been applied with temperature pressure and volume influence interatomic interaction by Lenard-Jone formula and atoms vacancy. The potential parameter is based on Busing-Ida function contribution thermodynamics equilibrium which ignored phase transition with the cluster atoms site 4 × 4 × 4 on 512 atoms (256 cations and 256 anions). The lattice parameter, compressibility, linear thermal expansion coefficient and heat capacity are calculated. The result for thermal conductivity of PbTe is decreased by doping Bi and strong agreement with experimental data.

Keywords:

• PbTe
• thermal conductivity
• classical molecular dynamics