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First Principles Simulations on Migration Paths of Oxygen Interstitials in MgAl 2 O 4
Author(s) -
Platonenko Alexander,
Gryaznov Denis,
Zhukovskii Yuri F.,
Kotomin Eugene A.
Publication year - 2019
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.201800282
Subject(s) - redistribution (election) , spinel , ion , oxygen , oxide , materials science , frenkel defect , chemical physics , interstitial defect , recombination , oxygen atom , electronic structure , atomic physics , chemistry , computational chemistry , optoelectronics , physics , metallurgy , molecule , biochemistry , organic chemistry , doping , politics , political science , law , gene
Thermal stability of the primary electronic defects – F‐type centers – in oxide materials is controlled by their recombination with much more mobile complementary defects – interstitial oxygen ions O i . Thus, the study of interstitial ion migration is of key importance for the prediction of radiation damage in oxides. In this study, several possible migration trajectories for neutral and charged interstitial oxygen ions are calculated in MgAl 2 O 4 spinel using the first principles calculations of atomic and electronic structure. The lowest energy barriers are ≈1.0–1.1 eV and 0.8 eV, respectively. The effective atomic charges, charge redistribution, and lengths of bonds closest to O i interstitials are analyzed in detail.