Simulation of thermal properties of Ba 1−xZrO 3 compounds for thermal barrier coating applications

Abstract

The effect of vacancies on structural properties of the perovskite-type oxide was studied using the full-potential linearized augmented plane wave (FP-LAPW) method, within the density functional theory. In this approach, the generalized gradient approximation was used for the exchange-correlation potential. The ground state properties such as lattice parameter, bulk modulus and inter-atomic distances of cubic Ba 1− x ZrO 3 compounds ( x = 0, 0.125 and 0.25) were calculated. Additionally, using a set of total energy versus volume obtained with the FP-LAPW method, the quasi-harmonic Debye model was applied to determine the thermal properties including temperature dependence of bulk modulus, thermal expansion coefficient, specific heats at constant volume and constant pressure. No experimental data are available and our results are considered as purely predictive.