Ab initio simulations on migration paths of interstitial oxygen in corundum

Yuri F. Zhukovskii; Alexander Platonenko; Sergei Piskunov; Eugene A. Kotomin

doi:10.1016/j.nimb.2015.08.087

Ab initio simulations on migration paths of interstitial oxygen in corundum

Yuri F. Zhukovskii^*
, Alexander Platonenko
, Sergei Piskunov
, Eugene A. Kotomin

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics
Laboratory of Computer Modeling of Electronic Structure of Solids, Institute of Solid State Physics

University of Latvia

Research output: Contribution to journal › Article › peer-review

23 Citations (Scopus)

Abstract

Ionizing radiation produces in Al₂O₃ (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-Al₂O₃ crystals using CRYSTAL14 computer code. The limiting barrier height for oxygen interstitial 3D migration is estimated as 1.3 eV.

Original language	English
Pages (from-to)	29-34
Number of pages	6
Journal	Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Volume	374
DOIs	https://doi.org/10.1016/j.nimb.2015.08.087
Publication status	Published - 1 May 2016

Keywords

Hybrid DFT-LCAO calculations
Oxygen interstitial
Transition states of migration
α-AlO (corundum, sapphire)

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10.1016/j.nimb.2015.08.087

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title = "Ab initio simulations on migration paths of interstitial oxygen in corundum",

abstract = "Ionizing radiation produces in Al2O3 (corundum) crystals primary Frenkel pairs of complementary defects (in oxygen sublattice these are oxygen vacancies and interstitial oxygen ions, VO - Oi). The interstitial Oi atoms begin to migrate above certain temperature and create the dumbbell pairs with regular oxygen atoms (Oreg - Oi). We have calculated the optimal dumbbell configurations and optimized further migration paths (i.e., Oi interstitial can break the bond with one Oreg atom and moves towards another, one of four next-neighbor Oreg atoms). To simulate all possible Oi migration trajectories, we have performed large-scale hybrid DFT-LCAO PBE0 calculations on 2 {\texttimes} 2 {\texttimes} 1 supercells of defective α-Al2O3 crystals using CRYSTAL14 computer code. The limiting barrier height for oxygen interstitial 3D migration is estimated as 1.3 eV.",

keywords = "Hybrid DFT-LCAO calculations, Oxygen interstitial, Transition states of migration, α-AlO (corundum, sapphire)",

author = "Zhukovskii, \{Yuri F.\} and Alexander Platonenko and Sergei Piskunov and Kotomin, \{Eugene A.\}",

year = "2016",

month = may,

day = "1",

doi = "10.1016/j.nimb.2015.08.087",

language = "English",

volume = "374",

pages = "29--34",

journal = "Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms",

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TY - JOUR

T1 - Ab initio simulations on migration paths of interstitial oxygen in corundum

AU - Zhukovskii, Yuri F.

AU - Platonenko, Alexander

AU - Piskunov, Sergei

AU - Kotomin, Eugene A.

PY - 2016/5/1

Y1 - 2016/5/1

N2 - Ionizing radiation produces in Al2O3 (corundum) crystals primary Frenkel pairs of complementary defects (in oxygen sublattice these are oxygen vacancies and interstitial oxygen ions, VO - Oi). The interstitial Oi atoms begin to migrate above certain temperature and create the dumbbell pairs with regular oxygen atoms (Oreg - Oi). We have calculated the optimal dumbbell configurations and optimized further migration paths (i.e., Oi interstitial can break the bond with one Oreg atom and moves towards another, one of four next-neighbor Oreg atoms). To simulate all possible Oi migration trajectories, we have performed large-scale hybrid DFT-LCAO PBE0 calculations on 2 × 2 × 1 supercells of defective α-Al2O3 crystals using CRYSTAL14 computer code. The limiting barrier height for oxygen interstitial 3D migration is estimated as 1.3 eV.

AB - Ionizing radiation produces in Al2O3 (corundum) crystals primary Frenkel pairs of complementary defects (in oxygen sublattice these are oxygen vacancies and interstitial oxygen ions, VO - Oi). The interstitial Oi atoms begin to migrate above certain temperature and create the dumbbell pairs with regular oxygen atoms (Oreg - Oi). We have calculated the optimal dumbbell configurations and optimized further migration paths (i.e., Oi interstitial can break the bond with one Oreg atom and moves towards another, one of four next-neighbor Oreg atoms). To simulate all possible Oi migration trajectories, we have performed large-scale hybrid DFT-LCAO PBE0 calculations on 2 × 2 × 1 supercells of defective α-Al2O3 crystals using CRYSTAL14 computer code. The limiting barrier height for oxygen interstitial 3D migration is estimated as 1.3 eV.

KW - Hybrid DFT-LCAO calculations

KW - Oxygen interstitial

KW - Transition states of migration

KW - α-AlO (corundum, sapphire)

UR - https://www.scopus.com/pages/publications/84941254199

U2 - 10.1016/j.nimb.2015.08.087

DO - 10.1016/j.nimb.2015.08.087

M3 - Article

AN - SCOPUS:84941254199

SN - 0168-583X

VL - 374

SP - 29

EP - 34

JO - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms

JF - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms

ER -

Ab initio simulations on migration paths of interstitial oxygen in corundum

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Keywords

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