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- W2413277764 abstract "Theoretical prediction of self-diffusion in a metal oxide in a wide range of thermodynamic conditions has been a long-standing challenge. Here, we establish that combining the formation free energies and migration barriers of all charged oxygen defects as calculated by density functional theory, within the random-walk diffusion theory framework, is a viable approach to predicting oxygen self-diffusion in metal oxides. We demonstrate this approach on tetragonal ZrO${}_{2}$ by calculating oxygen self-diffusivity as a function of temperature and oxygen partial pressure or, alternatively, temperature and off-stoichiometry. Arrhenius analysis on the isobaric (or constant off-stoichiometry) self-diffusivities yields a spectrum of effective activation barriers and prefactors. This provides reconciliation for the wide scatter in the experimentally determined activation barriers and prefactors for many oxides." @default.
- W2413277764 created "2016-06-24" @default.
- W2413277764 creator A5011773238 @default.
- W2413277764 creator A5016019067 @default.
- W2413277764 date "2014-01-16" @default.
- W2413277764 modified "2023-10-18" @default.
- W2413277764 title "Predicting self-diffusion in metal oxides from first principles: The case of oxygen in tetragonal ZrO<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:msub><mml:mrow /><mml:mn>2</mml:mn></mml:msub></mml:math>" @default.
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- W2413277764 doi "https://doi.org/10.1103/physrevb.89.024105" @default.
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