Stress dependence of oxygen diffusion in ZrO2 film

First principles calculations were performed to evaluate the effect of stress on the diffusion process of oxygen atoms in monoclinic and tetragonal ZrO2. The formation and migration energies of an oxygen vacancy were obtained as a function of applied stress. Our results show that the formation and migration energies increase when the compressive stress is applied, which causes a reduction in the diffusion coefficient of an oxygen atom in ZrO2. This may explain the experimental observation that the oxide film grows in proportion to the cubic root of time.