Issue 2, 2010

Anisotropic oxygen diffusion in tetragonal La2NiO4+δ: molecular dynamics calculations

Abstract

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 ab plane accounts for the anisotropy observed in measurements of diffusivity in tetragonal La2NiO4+δ.

Graphical abstract: Anisotropic oxygen diffusion in tetragonal La2NiO4+δ: molecular dynamics calculations

Article information

Article type
Paper
Submitted
19 Aug 2009
Accepted
01 Oct 2009
First published
30 Oct 2009

J. Mater. Chem., 2010,20, 266-270

Anisotropic oxygen diffusion in tetragonal La2NiO4+δ: molecular dynamics calculations

A. Chroneos, D. Parfitt, J. A. Kilner and R. W. Grimes, J. Mater. Chem., 2010, 20, 266 DOI: 10.1039/B917118E

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