The Open UniversitySkip to content
 

Molecular dynamics study of oxygen diffusion in Pr2NiO4+δ

Parfitt, David; Chroneos, Alexander; Kilner, John A. and Grimes, Robin W. (2010). Molecular dynamics study of oxygen diffusion in Pr2NiO4+δ. Physical Chemistry Chemical Physics , 12(25) pp. 6834–6836.

Full text available as:
[img]
Preview
PDF (Version of Record) - Requires a PDF viewer such as GSview, Xpdf or Adobe Acrobat Reader
Download (1056Kb) | Preview
URL: http://pubs.rsc.org/en/Content/ArticleLanding/2010...
DOI (Digital Object Identifier) Link: http://dx.doi.org/10.1039/c001809k
Google Scholar: Look up in Google Scholar

Abstract

Oxygen transport in tetragonal Pr2NiO4+δ has been investigated using molecular dynamics simulations in conjunction with a set of Born model potentials. Oxygen diffusion in Pr2NiO4+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 > Engineering & Innovation
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
Share this page:

Altmetrics

Scopus Citations

Actions (login may be required)

View Item
Report issue / request change

Policies | Disclaimer

© The Open University   + 44 (0)870 333 4340   general-enquiries@open.ac.uk