Anisotropic oxygen diffusion in tetragonal La2NiO 4+δ: Molecular dynamics calculations

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

Research output: Contribution to journalArticlepeer-review

196 Citations (Scopus)


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 La2NiO 4+δ.

Original languageEnglish
Pages (from-to)266-270
Number of pages5
JournalJournal of Materials Chemistry
Issue number2
Publication statusPublished - 14 Jan 2010
Externally publishedYes

ASJC Scopus subject areas

  • Chemistry(all)
  • Materials Chemistry


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