Structure and bonding properties of Y doped $\Sigma$37 grain boundary in alumina
Wang Ya-Bin(王亚斌)a), Zhang Gang(张刚)b), Liu Ming-Jie (刘明杰)a), Chen Xiang-Long(陈湘陇)b), and Chen Jun(陈军)c)†
a School of Aerospace Science and Engineering, Beijing Institute of Technology, Beijing 100081, China; b China Aerospace Engineering Consultation Center, Beijing 100037, China; c Institute of Applied Physics and Computational Mathematics, Beijing 100083, China
Abstract The microscopic structures and the bonding properties of Y-doped and undoped (01$\bar {1}$8)/[04$\bar {4}$1]/180$^\circ$ ($\Sigma $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 $\Sigma $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.
Received: 22 July 2008
Revised: 20 December 2008
Accepted manuscript online:
Fund: Project supported by the National Natural Science Foundation of China (Grant Nos 10744002 and 10774017).
Cite this article:
Wang Ya-Bin(王亚斌), Zhang Gang(张刚), Liu Ming-Jie (刘明杰), Chen Xiang-Long(陈湘陇), and Chen Jun(陈军) Structure and bonding properties of Y doped $\Sigma$37 grain boundary in alumina 2009 Chin. Phys. B 18 1181
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