摘要
The microscopic structures and the bonding properties of Y-doped and undoped （011^-8）/[044^-1]/180° （∑37） 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 ∑37 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.
The microscopic structures and the bonding properties of Y-doped and undoped （011^-8）/[044^-1]/180° （∑37） 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 ∑37 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.
基金
supported by the National Natural Science Foundation of China (Grant Nos 10744002 and 10774017)
supported by the Supercomputing Centre of Chinese Academy of Sciences (SCCAS)
