Optimization of ionic conductivity in solid electrolytes through dopant-dependent defect cluster analysis

Li, Zhi-Peng, Mori, Toshiyuki, Zou, Jin and Drennan, John (2012) Optimization of ionic conductivity in solid electrolytes through dopant-dependent defect cluster analysis. Physical Chemistry Chemical Physics, 14 23: 8369-8375. doi:10.1039/c2cp40845g


Author Li, Zhi-Peng
Mori, Toshiyuki
Zou, Jin
Drennan, John
Title Optimization of ionic conductivity in solid electrolytes through dopant-dependent defect cluster analysis
Journal name Physical Chemistry Chemical Physics   Check publisher's open access policy
ISSN 1463-9076
1463-9084
Publication date 2012-06-01
Sub-type Article (original research)
DOI 10.1039/c2cp40845g
Open Access Status Not Open Access
Volume 14
Issue 23
Start page 8369
End page 8375
Total pages 7
Place of publication Cambridge, United Kingdom
Publisher Royal Society of Chemistry
Collection year 2013
Language eng
Formatted abstract
Atomistic simulation based on an energy minimization technique has been carried out to investigate defect clusters of R2O3 (R = La, Pr, Nd, Sm, Gd, Dy, Y, Yb) solid solutions in fluorite CeO2. Defect clusters composed of up to six oxygen vacancies and twelve accompanied dopant cations have been simulated and compared. The binding energy of defect clusters increases as a function of the cluster size. A highly symmetric dumbbell structure can be formed by six oxygen vacancies, which is considered as a basic building block for larger defect clusters. This is also believed to be a universal vacancy structure in an oxygen-deficient fluorite lattice. Nevertheless, the accurate positions of associated dopants depend on the dopant radius. As a consequence, the correlation between dopant size and oxygen-ion conductivity has been elucidated based on the ordered defect cluster model. This study sheds light on the choice of dopants from a physical perspective, and suggests the possibility of searching for optimal solid electrolyte materials through atomistic simulations.
Keyword Yttria-stabilized zirconia
Ceria-based oxides
Earth-doped ceria
Fuel cells
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ

 
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