Theoretical calculations of thermodynamic properties of tetragonal ZrO2

Abstract The thermodynamic properties of tetragonal-ZrO 2 (t-ZrO 2 ) were investigated at high pressures and temperatures using plane-wave pseudopotential method within generalized gradient approximation (GGA) and the quasi-harmonic Debye model. The variations of the volume, bulk modulus, the heat capacity, entropy, Debye temperature, the Gruneisen parameter and thermal expansion coefficient of t-ZrO 2 with pressures and temperatures were obtained and compared with the available results. The thermodynamic properties of t-ZrO 2 have been predicted using the quasi-harmonic Debye model for the first time and the obtained results are in agreement with the previous experimental and theoretical data.