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Citation: MA Zhi-fang, LIANG Guang-chuan, LIANG Jin-sheng. Crystal Defect Behaviors in CeO₂-based Electrolyte Doped with Alkaline Earth Oxides[J]. Acta Physico-Chimica Sinica, ;2005, 21(06): 663-667. doi: 10.3866/PKU.WHXB20050617 shu

Crystal Defect Behaviors in CeO₂-based Electrolyte Doped with Alkaline Earth Oxides

1.
Institute of Power Source & Ecomaterials Science, Hebei University of Technology, Tianjin 300130

Received Date: 4 November 2004
Available Online: 15 June 2005

The defect behaviors, such as defect complex formation and oxygen vacancy migration in ceria doped with alkaline earth oxides, including M , CaO, SrO, and BaO, were studied on the basis of energy minimization calculations. The result showed that CaO and SrO dissolve in CeO₂ easier than M and BaO via an oxygen vacancy compensation mechanism. The association energy of neutral [CaCe″•VO••]× pair is the highest. The [VO•••MCe″•VO••]•• defect complex is not stable in ceria. The favorable route for oxygen vacancy, with the lowest migration energy, is between the second neighbor sites.
- Energy minimization;Ceria;Solid electrolyte;Crystal defect;Alkaline earth oxide
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Crystal Defect Behaviors in CeO₂-based Electrolyte Doped with Alkaline Earth Oxides