Abstract
The microscopic structures and the bonding properties of Y-doped and undoped (011̄8)/[044̄1]/180° (Σ37) grain boundaries in alumina are investigated by using ab initio method. The formation energy of grain boundary and the segregation energy of Y to grain boundary are acquired. Electronic structures, potential distributions, bond orders and effective charges of Y-doped and undoped Σ37 GB systems are calculated. Our results reveal that the higher strength Y-O bond than Al-O bond is ascribed to the hybridization of Y(4p, 3d) with O(2s). Meanwhile, dopant Y also causes a change in potential distribution in the grain boundary region, thereby further affecting the transport property of ceramic alumina.
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