Oxygen diffusion was investigated using molecular dynamics simulations in conjunction with an established set of Born model potentials. An activation energy for diffusion of 1.56eV at 1000 to 1400K was predicted. Extensive disordering of the oxygen ions was observed over a sub-set of lattice sites. The oxygen ion diffusion in both the a-b plane, and along the c-axis, required the same set of rate-limiting ion hops. It was predicted that oxygen transport in Sr0.75Y0.25CoO2.625 was therefore isotropic.

Oxygen Diffusion in Sr0.75Y0.25CoO2.625: a Molecular Dynamics Study. Rupasov, D., Chroneos, A., Parfitt, D., Kilner, J.A., Grimes, R.W., Istomin, S.Y., Antipov, E.V.: Physical Review B, 2009, 79[17], 172102