Impurity influence on oxygen diffusion in Al2O3 A. V. Bakulin, E. V. Matyskina, S. E. Kulkova
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ArticleContent type: Текст Media type: электронный Subject(s): коэффициент диффузии | кислородные вакансии | оксид алюминияGenre/Form: статьи в журналах Online resources: Click here to access online
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AIP Conference Proceedings Vol. 2509. P. 020016-1-020016-4Abstract: The oxygen vacancy diffusion in Al2O3 with a corundum structure is investigated by the projector augmented-wave method within the density functional theory. The O-vacancy formation energy in dependence on the Fermi energy and oxygen chemical potential is estimated. The average temperature-dependent diffusion coefficient by the statistical approach is calculated. It is shown that in the case of neutral vacancy under O-poor condition (upper-bound estimation) the diffusion coefficient is by one–two orders higher than experimental values. The influence of impurities on the diffusion properties of oxygen in the oxide is discussed.
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The oxygen vacancy diffusion in Al2O3 with a corundum structure is investigated by the projector augmented-wave method within the density functional theory. The O-vacancy formation energy in dependence on the Fermi energy and oxygen chemical potential is estimated. The average temperature-dependent diffusion coefficient by the statistical approach is calculated. It is shown that in the case of neutral vacancy under O-poor condition (upper-bound estimation) the diffusion coefficient is by one–two orders higher than experimental values. The influence of impurities on the diffusion properties of oxygen in the oxide is discussed.
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