Impurity influence on oxygen diffusion in Al2O3
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...
| Published in: | AIP Conference Proceedings Vol. 2509. P. 020016-1-020016-4 |
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| Main Author: | |
| Other Authors: | , |
| Format: | Article |
| Language: | English |
| Subjects: | |
| Online Access: | http://vital.lib.tsu.ru/vital/access/manager/Repository/koha:000900991 Перейти в каталог НБ ТГУ |
| Summary: | 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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| Bibliography: | Библиогр.: 15 назв. |
| ISSN: | 0094-243X |