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

Physical Chemistry Chemical Physics : PCCP
Zhi-Peng LiJohn Drennan

Abstract

Atomistic simulation based on an energy minimization technique has been carried out to investigate defect clusters of R(2)O(3) (R = La, Pr, Nd, Sm, Gd, Dy, Y, Yb) solid solutions in fluorite CeO(2). 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.

References

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Feb 16, 2006·Proceedings of the National Academy of Sciences of the United States of America·David A AnderssonBörje Johansson
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Nov 23, 2010·Microscopy and Microanalysis : the Official Journal of Microscopy Society of America, Microbeam Analysis Society, Microscopical Society of Canada·Zhi-Peng LiJohn Drennan
Jun 21, 2011·The Journal of Chemical Physics·Zhi-Peng LiJohn Drennan

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Citations

Jul 27, 2020·Dalton Transactions : an International Journal of Inorganic Chemistry·Piotr WiniarzMaria Gazda

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