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://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
Mathematics, Computing and Technology
Item ID: 35194
Depositing User: Alexander Chroneos
Date Deposited: 07 Nov 2012 15:41
Last Modified: 24 Feb 2016 07:33
URI: http://oro.open.ac.uk/id/eprint/35194
Share this page:

Altmetrics

Scopus Citations

► Automated document suggestions from open access sources

Download history for this item

These details should be considered as only a guide to the number of downloads performed manually. Algorithmic methods have been applied in an attempt to remove automated downloads from the displayed statistics but no guarantee can be made as to the accuracy of the figures.

Actions (login may be required)

Policies | Disclaimer

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