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Molecular dynamics simulations of oxygen vacancy diffusion in SrTiO3. 2012

Marcel Schie, and Astrid Marchewka, and Thomas Müller, and Roger A De Souza, and Rainer Waser
Institute of Materials in Electrical Engineering and Information Technology, RWTH Aachen University, Aachen, Germany. schie@iwe.rwth-aachen.de

A classical force-field model with partial ionic charges was applied to study the behaviour of oxygen vacancies in the perovskite oxide strontium titanate (SrTiO(3)). 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 SrTiO(3) was studied by means of static lattice calculations within the Mott-Littleton approach. All binary vacancy-vacancy configurations were found to be energetically unfavourable.

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