Molecular dynamics simulations of oxygen diffusion in GdBaCo₂ O5.5

The mechanisms of oxygen diffusion in GdBaCo₂ O5.5 compound are investigated by molecular dynamics simulations. The results confirm that diffusion is mainly bidimensional with oxygen moving in the (a,b) plane while diffusion along the c axis is much more difficult. Between 1000 and 1600 K, the activation energy for diffusion is about 0.6 eV, close to experimental values. Going deeper inside the oxygen diffusion mechanism, we see that this diffusion occurs mainly in the cobalt planes while most of the oxygen vacancies are kept in the Gd planes. Analysis of oxygen motions show that Gd planes can be seen as source-sink for the oxygen vacancies rather than as fast pathways.