Molecular Dynamics Simulation of Strontium Titanate

Abstract

The molecular dynamics method is used to simulate the thermophysical properties of SrTiO3 thermoelectric material in the temperature range 300–2200 K. The Morse-type potential functions added to the Busing–Ida type potential for interatomic interaction are used in the simulation. The interatomic potential parameters are determined by fitting to the experimental data of lattice parameters with temperature and the data reported in literature. The linear thermal expansion coefficient, heat capacity and lattice contributions to the thermal conductivity are analyzed. The results agree with the data reported in the literature.