Oxygen diffusion in Sr0.75Y0.25CoO2.625 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 over a sub-set of lattice sites was

observed. Oxygen-ion diffusion on the a-b plane, and along the c-axis, required the

same set of rate-limiting ion hops. It was therefore predicted that oxygen transport

in Sr0.75Y0.25CoO2.625 was isotropic.

Oxygen Diffusion in Sr0.75Y0.25CoO2.625: a Molecular Dynamics Study. D.Rupasov,

A.Chroneos, D.Parfitt, J.A.Kilner, R.W.Grimes, S.Y.Istomin, E.V.Antipov:

Physical Review B, 2009, 79[17], 172102