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- W2085754055 abstract "A classical force-field model with partial ionic charges was applied to study the behaviour of oxygen vacancies in the perovskite oxide strontium titanate (SrTiO3). The dynamical behaviour of these point defects was investigated as a function of temperature and defect concentration by means of molecular dynamics (MD) simulations. The interaction between oxygen vacancies and an extended defect, here a Σ3(111) grain boundary, was also examined by means of MD simulations. Analysis of the vacancy distribution revealed considerable accumulation of vacancies in the envelope of the grain boundary. The possible clustering of oxygen vacancies in bulk SrTiO3 was studied by means of static lattice calculations within the Mott–Littleton approach. All binary vacancy–vacancy configurations were found to be energetically unfavourable." @default.
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- W2085754055 date "2012-10-22" @default.
- W2085754055 modified "2023-10-03" @default.
- W2085754055 title "Molecular dynamics simulations of oxygen vacancy diffusion in SrTiO<sub>3</sub>" @default.
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- W2085754055 doi "https://doi.org/10.1088/0953-8984/24/48/485002" @default.
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