Structure and bonding properties of Y doped ∑37grain boundary in alumina

• 来源期刊: 中国物理B（英文版）
• 关键词: grain boundary alumina Y doping ab initio method
• 年，卷（期）: 2009,（3）
• 页码范围: 1181-1187
• 页数: 7页
• 语种: 英文

摘要

The microscopic structures and the bonding properties of Y-doped and undoped (0118)/[0441]/180° (∑37) grain boundaries in alumina are investigated by using ab initio method. The formation energy of grain boundary and the segregation energy of Yto 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.