Oxygen self-diffusion mechanisms in monoclinic Zr O 2 revealed and quantified by density functional theory, random walk analysis, and kinetic Monte Carlo calculations

Yang, Jing; Youssef, Mostafa; Yildiz, Bilge

doi:10.1103/PhysRevB.97.024114

Title: Oxygen self-diffusion mechanisms in monoclinic $Zr O_{2}$ revealed and quantified by density functional theory, random walk analysis, and kinetic Monte Carlo calculations

Journal Article · Mon Jan 29 00:00:00 EST 2018 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.97.024114· OSTI ID:1418404

Yang, Jing; Youssef, Mostafa; Yildiz, Bilge

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Sponsoring Organization:: USDOE

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1418404

Journal Information:: Physical Review B, Journal Name: Physical Review B Vol. 97 Journal Issue: 2; ISSN 2469-9950

Publisher:: American Physical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 19 works

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References (36)

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Title: Oxygen self-diffusion mechanisms in monoclinic $Zr O_{2}$ revealed and quantified by density functional theory, random walk analysis, and kinetic Monte Carlo calculations