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A molecular dynamics study of the thermodynamic properties of barium zirconate

In this paper, a molecular dynamics (MD) simulation is carried out to study the microscopic atomic behavior and the macroscopic thermodynamic and thermal transport properties of a perovskite material. A new set of potential parameters is presented for barium zirconate. The radial distribution function is estimated to understand the atomic and structural behavior. The variation of lattice parameters, thermal expansion coefficient, isothermal compressibility, heat capacity and thermal conductivity are evaluated in the temperature range 298–2000 K and the pressure range 1 atm–20.3 GPa. The thermal conductivity calculation is performed using the non-equilibrium MD method, and a correction for the finite size effects is made. The simulation results show good agreement with the experimental findings.