Atomic Structure and Chemical Bonding State of Sapphire Bicrystal
Atomic Structure and Chemical Bonding State of Sapphire Bicrystal
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蓝宝石双晶的原子结构和化学键状态
DOI：
10.4028/www.scientific.net/msf.294-296.273
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发表时间：
1998
期刊：
影响因子：
--
通讯作者：
T. Sakuma
中科院分区：
文献类型：
--
作者：
Y. Ikuhara;T. Watanabe;T. Saito;H. Yoshida;T. Sakuma
采用1500°C热连接技术制备了具有对称性<$7 [0111]/180°晶界的蓝宝石双晶。用DV-Xα分子轨道方法计算了晶界上键重叠布居数（BOP）和净电荷数（NC）随晶界上相邻晶粒间面间距的变化关系，评价了晶界结构的稳定性。结果，确定了晶界结构，使得两个氧终止的（0112）面以约0.13nm的面间距离彼此接合。这一结果与高分辨电子显微镜（HREM）分析实验获得的原子晶界结构吻合得很好。
Sapphire bicrystal with symmetrical Σ7[0111]/180° grain boundary was fabricated by a hot joining technique at 1500°C. The stability of grain boundary structure was evaluated by DV-Xα molecular orbital method, calculating the bond overlap population (BOP) and net charge (NC) as a function of the interplanar distance between two adjacent grains across the grain boundary. As a result, the grain boundary structure was determined so that two oxygen-terminated (0112) planes are joined each other at the interplanar distance of about 0.13nm. This result agrees well with the atomic grain boundary structure experimentally obtained from high resolution electron microscopy (HREM) analysis.