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RESEARCH PRODUCT
Ab initio simulations on migration paths of interstitial oxygen in corundum
Yuri F. ZhukovskiiAlexander PlatonenkoEugene A. KotominSergey Piskunovsubject
Nuclear and High Energy PhysicsAb initiochemistry.chemical_elementCorundum02 engineering and technologyLimitingengineering.material010402 general chemistry021001 nanoscience & nanotechnology01 natural sciencesOxygen0104 chemical scienceschemistryAtomOxygen ionsengineeringSapphireDumbbellAtomic physics0210 nano-technologyInstrumentationdescription
Abstract Ionizing radiation produces in Al 2 O 3 (corundum) crystals primary Frenkel pairs of complementary defects (in oxygen sublattice these are oxygen vacancies and interstitial oxygen ions, V O − O i ). The interstitial O i atoms begin to migrate above certain temperature and create the dumbbell pairs with regular oxygen atoms (O reg − O i ). We have calculated the optimal dumbbell configurations and optimized further migration paths ( i.e. , O i interstitial can break the bond with one O reg atom and moves towards another, one of four next-neighbor O reg atoms). To simulate all possible O i migration trajectories, we have performed large-scale hybrid DFT-LCAO PBE0 calculations on 2 × 2 × 1 supercells of defective α-Al 2 O 3 crystals using CRYSTAL14 computer code. The limiting barrier height for oxygen interstitial 3D migration is estimated as 1.3 eV.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2016-05-01 | Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms |