Molecular dynamics study of oxygen diffusion in Pr2NiO4+δ

Parfitt, David; Chroneos, Alexander; Kilner, John A. and Grimes, Robin W. (2010). Molecular dynamics study of oxygen diffusion in Pr2NiO4+δ. Physical Chemistry Chemical Physics, 12(25) pp. 6834–6836.




Oxygen transport in tetragonal Pr2NiO4+δ has been investigated using molecular dynamics simulations in conjunction with a set of Born model potentials. Oxygen diffusion in Pr2NiO4+δ is highly anisotropic, occurring almost entirely via an interstitialcy mechanism in the a-b plane. The calculated oxygen diffusivity has a weak dependence upon the concentration of oxygen interstitials, in agreement with experimental observations. In the temperature range 800-1500 K, the activation energy for migration varied between 0.49 and 0.64 eV depending upon the degree of hyperstoichiometry. The present results are compared to previous work on oxygen self-diffusion in related K2NiF4 structure materials.

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