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

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

doi:10.1039/B917118E

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Journal of Materials Chemistry

Issue 2, 2010

Journal of Materials Chemistry was published between 1991 and 2012. From issue 1, 2013, it was replaced by three new journals: Journal of Materials Chemistry A, B and C

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Anisotropic oxygen diffusion in tetragonal La₂NiO_4+δ: molecular dynamics calculations

Alexander Chroneos,*^a David Parfitt,^a John A. Kilner^a and Robin W. Grimes^a

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Department of Materials, Imperial College London, London, United Kingdom
E-mail: alexander.chroneos@imperial.ac.uk

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

DOI: 10.1039/B917118E
Received 19 Aug 2009, Accepted 01 Oct 2009
First published online 30 Oct 2009

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Abstract
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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 La₂NiO_4+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.

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