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^*

^*Šī darba korespondējošais autors

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

University of Latvia

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

20 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	74-78
Lapu skaits	5
Žurnāls	Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Sējums	435
DOIs	https://doi.org/10.1016/j.nimb.2017.12.022
Publikācijas statuss	Publicēts - 15 nov. 2018

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@article{38f51a5055b34834bd590d910f71c445,

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",

month = nov,

day = "15",

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

language = "English",

volume = "435",

pages = "74--78",

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

issn = "0168-583X",

publisher = "Elsevier B.V.",

}

Ab initio simulations on charged interstitial oxygen migration in corundum. / Platonenko, Alexander ; Gryaznov, Denis; Zhukovskii, Yuri F. u.c.
(gadā): Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, Sēj. 435, 15.11.2018, lpp. 74-78.

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

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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