Simulation of ordering in large defect clusters in gadolinium-doped ceria

Ye, Fei, Mori, Toshiyuki, Ou, Ding Rong, Cormack, Alastair N., Lewis, Raymond J. and Drennan, John (2008) Simulation of ordering in large defect clusters in gadolinium-doped ceria. Solid State Ionics, 179 35-36: 1962-1967. doi:10.1016/j.ssi.2008.06.025

Author Ye, Fei
Mori, Toshiyuki
Ou, Ding Rong
Cormack, Alastair N.
Lewis, Raymond J.
Drennan, John
Title Simulation of ordering in large defect clusters in gadolinium-doped ceria
Journal name Solid State Ionics   Check publisher's open access policy
ISSN 0167-2738
Publication date 2008-10-30
Sub-type Article (original research)
DOI 10.1016/j.ssi.2008.06.025
Volume 179
Issue 35-36
Start page 1962
End page 1967
Total pages 6
Place of publication Amsterdam
Publisher Elsevier Science
Collection year 2009
Language eng
Subject C1
091201 Ceramics
670901 Ceramics
Abstract Defect clusters in Gd-doped ceria containing up to four oxygen vacancies and eight dopant cations have been simulated by the Mott–Littleton two-region approach. With increasing cluster size, the magnitude of the binding energy of the clusters increases so that the clusters become more and more stable. Moreover, the oxygen vacancies tend to form curved chains in the clusters, and the adjacent oxygen vacancies are preferentially separated by <110>/2 in the clusters containing more than three oxygen vacancies. It is suggested that the structure of the nano-sized domains that have been reported in heavily doped ceria can be described as an aggregation and combination of these clusters.
Keyword Defect cluster
Oxygen vacancy
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

Document type: Journal Article
Sub-type: Article (original research)
Collections: 2009 Higher Education Research Data Collection
ERA 2012 Admin Only
Centre for Microscopy and Microanalysis Publications
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Created: Fri, 13 Mar 2009, 09:35:42 EST by Jill Prescott on behalf of Centre for Microscopy and Microanalysis