2013

Vaari, Jukka

Mass transport in bulk α-Cr₂O₃ 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). Two parametrizations of the Buckingham potential were used to describe the interactions between ions. Defect concentrations between 8e-5 and 8e-4 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. The results were compared to<br/>literature values for diffusion coefficients and parabolic growth constants.