| Summary: | First-principle calculation was performed to illustrate the atomic arrangement and segregation behavior of Sn/Ti and O in Σ3[11¯0](111) grain boundary, and the interaction of oxygen interstitials with Sn/Ti atoms on the grain boundary was studied. The analyses on the segregation energies and geometric positions, and the electron densities show that Sn, Ti and O atoms segregate at the Σ3 grain boundary. And the preferred segregation sites of the impurities at Σ3[11¯0](111) were determined. When Sn segregates at grain boundary plane, the O atom prefers to the bulk-like site and shows no segregation tendency at grain boundary, whereas the segregated Ti atom can slightly enhance oxygen segregation at the grain boundary.
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