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- W1980010396 abstract "The atomic structure, energetics and chemical bonding state of pristine and Y doped Σ13, (104) grain boundaries in α-Al2O3 were investigated by aberration-corrected Z-contrast scanning transmission electron microscopy combined with first-principles calculations. Combining observations from two orthogonal directions parallel to the grain boundary plane, we found that Y atoms segregate into specific atomic sites and form two-dimensionally ordered structure. We performed first-principles calculations to estimate stable atomic sites for Y segregation, and it was found that the calculation results are in good agreement with the experimental results. Local chemical bonding states at the core of the boundary were investigated by a first-principles orthogonalized linear combination of atomic orbitals (OLCAO) method, and Y atoms and neighboring O atoms were found to evince strong ionic character while O–Al back bonds evince strong covalent character." @default.
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- W1980010396 date "2013-04-01" @default.
- W1980010396 modified "2023-10-11" @default.
- W1980010396 title "Atomic structure, energetics, and chemical bonding of Y doped Σ13 grain boundaries in α-Al<sub>2</sub>O<sub>3</sub>" @default.
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- W1980010396 doi "https://doi.org/10.1080/14786435.2012.733827" @default.
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