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 Grüneisen 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.

The calculated thermal expansion coefficient α of t-ZrO2 at 0 GPa compared with the previous experimental data.Figure optionsDownload as PowerPoint slideHighlights
► The thermodynamic properties of tetragonal-ZrO2 were firstly investigated using quasi-harmonic Debye model.
► The variations, such as bulk modulus, heat capacity and thermal expansion coefficient of tetragonal-ZrO2 were obtained.
► The obtained results are in agreement with the previous experimental and theoretical data.