Oxygen transport in the tetragonal Pr2NiO4+δ phase was investigated using molecular dynamics simulations in conjunction with a set of Born model potentials. The oxygen diffusion in Pr2NiO4+δ was highly anisotropic, and occurred almost entirely via an interstitialcy mechanism in the a-b plane. The calculated oxygen diffusivity exhibited a weak dependence upon the concentration of oxygen interstitials, in agreement with experimental observations. At 800 to 1500K, the activation energy for migration varied between 0.49 and 0.64eV, depending upon the degree of hyperstoichiometry.

Molecular Dynamics Study of Oxygen Diffusion in Pr2NiO4+δ. Parfitt, D., Chroneos, A., Kilner, J.A., Grimes, R.W.: Physical Chemistry Chemical Physics, 2010, 12[25], 6834-6