Ab initio simulations on charged interstitial oxygen migration in corundum

Alexander Platonenko; Denis Gryaznov; Yuri F. Zhukovskii; Eugene A. Kotomin

doi:10.1016/j.nimb.2017.12.022

Ab initio simulations on charged interstitial oxygen migration in corundum

Alexander Platonenko
, Denis Gryaznov
, Yuri F. Zhukovskii
, Eugene A. Kotomin^*

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

University of Latvia

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

20 Citations (Scopus)

Abstract

We have calculated possible migration trajectories for single-charged interstitial O_i ⁻ anion using large-scale hybrid density functional theory within linear combination of atomic orbitals approach to defective α-Al₂O₃ crystals. The most energetically favorable configuration for charged O_i ⁻ anion is formation of pseudo-dumbbell (split interstitial) with a regular O_reg ion. For charged interstitial oxygen migration, the energy barrier turns out to be ∼0.8–1.0 eV. This is considerably smaller than that for a neutral interstitial atoms (1.3 eV), in agreement with experimental data.

Original language	English
Pages (from-to)	74-78
Number of pages	5
Journal	Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Volume	435
DOIs	https://doi.org/10.1016/j.nimb.2017.12.022
Publication status	Published - 15 Nov 2018

Keywords

Charged oxygen interstitial diffusion
Hybrid DFT-LCAO calculations
α-AlO(corundum, sapphire)

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10.1016/j.nimb.2017.12.022

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

abstract = "We have calculated possible migration trajectories for single-charged interstitial Oi − anion using large-scale hybrid density functional theory within linear combination of atomic orbitals approach to defective α-Al2O3 crystals. The most energetically favorable configuration for charged Oi − anion is formation of pseudo-dumbbell (split interstitial) with a regular Oreg ion. For charged interstitial oxygen migration, the energy barrier turns out to be ∼0.8{\textendash}1.0 eV. This is considerably smaller than that for a neutral interstitial atoms (1.3 eV), in agreement with experimental data.",

keywords = "Charged oxygen interstitial diffusion, Hybrid DFT-LCAO calculations, α-AlO(corundum, sapphire)",

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

note = "Publisher Copyright: {\textcopyright} 2017 Elsevier B.V.",

year = "2018",

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doi = "10.1016/j.nimb.2017.12.022",

language = "English",

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TY - JOUR

T1 - Ab initio simulations on charged interstitial oxygen migration in corundum

AU - Platonenko, Alexander

AU - Gryaznov, Denis

AU - Zhukovskii, Yuri F.

AU - Kotomin, Eugene A.

PY - 2018/11/15

Y1 - 2018/11/15

N2 - We have calculated possible migration trajectories for single-charged interstitial Oi − anion using large-scale hybrid density functional theory within linear combination of atomic orbitals approach to defective α-Al2O3 crystals. The most energetically favorable configuration for charged Oi − anion is formation of pseudo-dumbbell (split interstitial) with a regular Oreg ion. For charged interstitial oxygen migration, the energy barrier turns out to be ∼0.8–1.0 eV. This is considerably smaller than that for a neutral interstitial atoms (1.3 eV), in agreement with experimental data.

AB - We have calculated possible migration trajectories for single-charged interstitial Oi − anion using large-scale hybrid density functional theory within linear combination of atomic orbitals approach to defective α-Al2O3 crystals. The most energetically favorable configuration for charged Oi − anion is formation of pseudo-dumbbell (split interstitial) with a regular Oreg ion. For charged interstitial oxygen migration, the energy barrier turns out to be ∼0.8–1.0 eV. This is considerably smaller than that for a neutral interstitial atoms (1.3 eV), in agreement with experimental data.

KW - Charged oxygen interstitial diffusion

KW - Hybrid DFT-LCAO calculations

KW - α-AlO(corundum, sapphire)

UR - https://www.scopus.com/pages/publications/85039546618

U2 - 10.1016/j.nimb.2017.12.022

DO - 10.1016/j.nimb.2017.12.022

M3 - Article

AN - SCOPUS:85039546618

SN - 0168-583X

VL - 435

SP - 74

EP - 78

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 charged interstitial oxygen migration in corundum

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