Oxygen self-diffusion mechanisms in monoclinic
Name
PhysRevB.97.024114.pdf
Size
1.36 MB
Format
Adobe PDF
Checksum (MD5)
8d925667033bba2a3346c15b8cf526ad
Author(s)
Yang, Jing
Youssef, Mostafa Youssef Mahmoud
Yildiz, Bilge
Date Issued
January 2018
Journal
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
Abstract
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.
MIT Department
Massachusetts Institute of Technology. Department of Materials Science and Engineering
Massachusetts Institute of Technology. Laboratory for Nuclear Science
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DOI of Published Version
https://doi.org/10.1103/PhysRevB.97.024114
