Investigation of thermodynamic quantities of the cubic zirconia by statistical moment method

We have investigated the thermodynamic properties of the cubic zirconia ZrO2 using the statistical moment method in the statistical physics. The free energy, thermal lattice expansion coefficient, specific heats at the constant volume and those at the constant pressure, CV and CP , are derived in closed analytic forms in terms of the power moments of the atomic displacements. The present analytical formulas including the anharmonic effects of the lattice vibrations give the accurate values of the thermodynamic quantities, which are comparable to those of the ab initio calculations and experimental values. The calculated results are in agreement with experimental findings. The thermodynamic quantities of the cubic zirconia are predicted using two different inter-atomic potential models. The influence of dipole polarization effects on the thermodynamic properties for cubic zirconia have been studied.