Molecular dynamics simulations of vacancy diffusion in chromium(III) oxide, hematite, magnetite and chromite

Mass transport in bulk alpha-Cr2O3 center dot alpha-Fe2O3, Fe3O4 and FeCr2O4 has been studied by means of classical molecular dynamics (MD) simulations. Point defects were assumed to be responsible for ionic diffusion. The focus of this study were vacancies both in the cation and anion lattice (Schottky defects). The Buckingham potential was used to describe the interactions between ions. Defect concentrations in the 10(-4) to 10(-3) range were studied in the temperature range 1300 K-2000 K. Diffusion coefficients were calculated from mean square displacements. Activation energies for migration were determined from Arrhenius plots. (C) 2014 Elsevier B.V. All rights reserved.