Oxygen self-diffusion mechanisms in monoclinic ZrO2 revealed and quantified by density functional theory, random walk analysis, and kinetic Monte Carlo calculations

Author's Department

Mechanical Engineering Department

Find in your Library


All Authors

Jing Yang, Mostafa Youssef, Bilge Yildiz

Document Type

Research Article

Publication Title

Physical Review B

Publication Date





In this work, we quantify oxygen self-diffusion in monoclinic-phase zirconium oxide as a function of temperature and oxygen partial pressure. A migration barrier of each type of oxygen defect was obtained by first-principles calculations. Random walk theory was used to quantify the diffusivities of oxygen interstitials by using the calculated migration barriers. Kinetic Monte Carlo simulations were used to calculate diffusivities of oxygen vacancies by distinguishing the threefold- and fourfold-coordinated lattice oxygen. By combining the equilibrium defect concentrations obtained in our previous work together with the herein calculated diffusivity of each defect species, we present the resulting oxygen self-diffusion coefficients and the corresponding atomistically resolved transport mechanisms. The predicted effective migration barriers and diffusion prefactors are in reasonable agreement with the experimentally reported values. This work provides insights into oxygen diffusion engineering in ZrO2-related devices and parametrization for continuum transport modeling.

First Page


Last Page


This document is currently not available here.