Oxygen self-diffusion mechanisms in monoclinic
Author(s)
Yang, Jing; Youssef, Mostafa Youssef Mahmoud; Yildiz, Bilge
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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.
Date issued
2018-01Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering; Massachusetts Institute of Technology. Laboratory for Nuclear ScienceJournal
Physical Review B
Publisher
American Physical Society
Citation
Yang, Jing et al. "Oxygen self-diffusion mechanisms in monoclinic." Physical Review B 97, 2 (January 2018): 024114 © 2018 American Physical Society
Version: Final published version
ISSN
2469-9950
2469-9969