Molecular dynamics study of oxygen diffusion in Pr2NiO4+δ

David Parfitt, Alexander Chroneos, John A. Kilner, Robin W. Grimes

Research output: Contribution to journalArticlepeer-review

99 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)6834-6836
Number of pages3
JournalPhysical Chemistry Chemical Physics
Issue number25
Publication statusPublished - 7 Jul 2010
Externally publishedYes

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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