Oxygen ion diffusion in cation ordered/disordered GdBaCo2O5+δ
Abstract
We use molecular dynamics in conjunction with an established set of Born model potentials to examine the oxygen ion diffusion mechanism in the double perovskite GdBaCo2O5+δ. We predict that the mechanism of oxygen diffusion is highly anisotropic diffusion occurring only in the Gd–O and adjacent Co–O layers. For GdBaCo2O5.5 the activation energy of oxygen diffusion is 0.5 eV. We investigate the effect that