Theoretical calculations of thermodynamic properties of tetragonal ZrO2

The thermodynamic properties of tetragonal-ZrO2 (t-ZrO2) 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-ZrO2 with pressures and temperatures were obtained and compared with the available results. The thermodynamic properties of t-ZrO2 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. Crown Copyright (c) 2012 Published by Elsevier B.V. All rights reserved.