Molecular dynamics simulations, used in conjunction with a set of Born model potentials, were used to study oxygen transport in tetragonal La2NiO4+δ. An interstitialcy mechanism with an activation energy for migration of 0.51eV at 800 to 1100K was predicted. The simulations were consistent with experiment. The prevalence of oxygen diffusion in the a-b plane accounted for the anisotropy observed in measurements of diffusivity in tetragonal La2NiO4+δ.

Anisotropic Oxygen Diffusion in Tetragonal La2NiO4+δ: Molecular Dynamics Calculations. Chroneos, A., Parfitt, D., Kilner, J.A., Grimes, R.W.: Journal of Materials Chemistry, 2010, 20[2], 266-70