Study of Crystal Defect Behaviors in CeO2-Based Electrolyte
来源期刊：JOURNAL OF RARE EARTHS2004年增刊第3期
论文作者：MA Zhifang LIANG Jinsheng LIANG Guangchuan
Key words：energy minimization; ceria; solid electrolyte; point defect;
Abstract: The defect behaviors, such as fundamental point defect, defect pair formation and oxygen vacancy migration in ceria, were studied on the basis of energy minimization calculations. The result shows that anion Frenkel disorder is the preferred intrinsic disorder, and it is easier to be dissolved in CeO2 for CaO and SrO than for MgO and BaO via an oxygen vacancy compensation mechanism. The association energy of an oxygen vacancy with a substitutional cation depends on dopant cation radius. The favorable migration route for oxygen vacancy with the lowest migration energy is from the second neighbor site to another one.
MA Zhifang1，LIANG Jinsheng1，LIANG Guangchuan1
(1.Institute of Power Source & Ecomaterials Science, Hebei University of Technology, Tianjin 300130, China)
Abstract:The defect behaviors, such as fundamental point defect, defect pair formation and oxygen vacancy migration in ceria, were studied on the basis of energy minimization calculations. The result shows that anion Frenkel disorder is the preferred intrinsic disorder, and it is easier to be dissolved in CeO2 for CaO and SrO than for MgO and BaO via an oxygen vacancy compensation mechanism. The association energy of an oxygen vacancy with a substitutional cation depends on dopant cation radius. The favorable migration route for oxygen vacancy with the lowest migration energy is from the second neighbor site to another one.
Key words:energy minimization; ceria; solid electrolyte; point defect;
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