Molecular dynamics study of oxygen diffusion in Pr₂NiO_4+δ

Parfitt, David; Chroneos, Alexander; Kilner, John A. and Grimes, Robin W. (2010). Molecular dynamics study of oxygen diffusion in Pr₂NiO_4+δ. Physical Chemistry Chemical Physics , 12(25), pp. 6834–6836.

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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/c001809k
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Abstract

Oxygen transport in tetragonal Pr₂NiO_4+δ has been investigated using molecular dynamics simulations in conjunction with a set of Born model potentials. Oxygen diffusion in Pr₂NiO_4+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.

Item Type:	Journal Article
Copyright Holders:	2010 the Owner Societies
ISSN:	1463-9084
Academic Unit/Department:	Mathematics, Computing and Technology > Design, Development, Environment and Materials
Item ID:	35194
Depositing User:	Alexander Chroneos
Date Deposited:	07 Nov 2012 15:41
Last Modified:	07 Nov 2012 22:28
URI:	http://oro.open.ac.uk/id/eprint/35194

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