Chroneos, Alexander; Parfitt, David; Kilner, John A. and Grimes, Robin W.
Anisotropic oxygen diffusion in tetragonal La2NiO4+δ: molecular dynamics calculations.
Journal of Materials Chemistry, 20(2) pp. 266–270.
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Molecular dynamics simulations, used in conjunction with a set of Born model potentials, have been employed to study oxygen transport in tetragonal La2NiO4+δ. We predict an interstitialcy mechanism with an activation energy of migration of 0.51 eV in the temperature range 800-1100 K. The simulations are consistent with the most recent experiments. The prevalence of oxygen diffusion in the a-b plane accounts for the anisotropy observed in measurements of diffusivity in tetragonal La2NiO4+δ.
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