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
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.