Atomic structure of a CeO2 grain boundary: the role of oxygen vacancies.

Hojo, Hajime; Mizoguchi, Teruyasu; Ohta, Hiromichi; Findlay, Scott D; Shibata, Naoya; Yamamoto, Takahisa; Ikuhara, Yuichi · Nano Lett · 2010

basic_science · Level V

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Abstract

Determining both cation and oxygen sublattices of grain boundaries is essential to understand the properties of oxides. Here, with scanning transmission electron microscopy, electron energy-loss spectroscopy, and first-principles calculations, both the Ce and oxygen sublattices of a (210)Σ5 CeO(2) grain boundary were determined. Oxygen vacancies are shown to play a crucial role in the stable grain boundary structure. This finding paves the way for a comprehensive understanding of grain boundaries through the atomic scale determination of atom and defect locations.

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