The migration of O in Cu3Ba2YO6.91, at temperatures of between 1400 and 1500K, was studied by using molecular dynamics simulations and Born model potentials. It was found that O diffusion occurred mainly within the Cu(1)-O basal plane, via a vacancy mechanism. The O diffusivity could be described by:

D (cm2/s) = 1.4 x 10-4 exp[-0.98(eV)/kT]

Details of the O migration mechanisms were deduced from the particle trajectories which were analyzed by using molecular graphics techniques. The O vacancies migrated between O(1), O(4) and O(5) sites; but not to O(2) or O(3) sites. The possible O-ion jump paths were observed to be O(1)-O(5), O(1)-O(4) and O(4)-O(5).

X.Zhang, C.R.A.Catlow: Physical Review B, 1992, 46[1], 457-62