title: Molecular dynamics simulations of oxygen vacancy diffusion in SrTiO3.
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 (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.
authors.affiliation: Institute of Materials in Electrical Engineering and Information Technology, RWTH Aachen University, Aachen, Germany. schie@iwe.rwth-aachen.de
authors.forename: Marcel
authors.initials: M
authors.lastname: Schie
authors.forename: Astrid
authors.initials: A
authors.lastname: Marchewka
authors.forename: Thomas
authors.initials: T
authors.lastname: Müller
authors.forename: Roger A
authors.initials: RA
authors.lastname: De Souza
authors.forename: Rainer
authors.initials: R
authors.lastname: Waser