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

Chroneos, Alexander; Parfitt, David; Kilner, John A. and Grimes, Robin W. (2010). Anisotropic oxygen diffusion in tetragonal La₂NiO_4+δ: molecular dynamics calculations. Journal of Materials Chemistry, 20(2), pp. 266–270.

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URL:	http://pubs.rsc.org/en/Content/ArticleLanding/2010...
DOI (Digital Object Identifier) Link:	http://dx.doi.org/doi:10.1039/b917118e
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Abstract

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.

Item Type:	Journal Article
Copyright Holders:	2010 The Royal Society of Chemistry
ISSN:	0959-9428
Academic Unit/Department:	Mathematics, Computing and Technology > Design, Development, Environment and Materials
Item ID:	35193
Depositing User:	Alexander Chroneos
Date Deposited:	07 Nov 2012 15:30
Last Modified:	16 Apr 2013 05:15
URI:	http://oro.open.ac.uk/id/eprint/35193

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