Исследование ионной проводимости с-ZrO2, стабилизированного СаO и Y2O3 методом ТФП

Abstract

In this work, the migration of oxygen ions in cubic zirconium dioxide stabilized with CaO and Y₂O₃ impurities was studied using density functional theory with the B3LYP hybrid functional. The effect of the concentration of substituting atoms on the migration energy of an oxygen ion was considered. It was shown that the introduction of impurity cations significantly reduces the migration energy, which contributes to an increase in ionic conductivity. It was established that the most favorable conditions for oxygen-ion transport are realized in yttrium-stabilized configurations. The obtained results are important for the targeted design of solid oxide electrolytes based on ZrO₂ with improved transport properties.