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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 ZrO2 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.United States. Dept. of Energy (Contract No. DE-AC05-00OR22725)National Science Foundation (U.S.) (XSEDE Science Gateways program, research allocation (TG-DMR120025)

physical review b

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>

Predicting self-diffusion in metal oxides from first principles: The case of oxygen in tetragonal ZrO2