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Chin. Phys. B, 2009, Vol. 18(3): 1181-1187    DOI: 10.1088/1674-1056/18/3/057
CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES Prev   Next  

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)†
School of Aerospace Science and Engineering, Beijing Institute of Technology, Beijing 100081, China; China Aerospace Engineering Consultation Center, Beijing 100037, China; 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.
Keywords:  grain boundary      alumina      Y doping      ab initio method  
Received:  22 July 2008      Revised:  20 December 2008      Accepted manuscript online: 
PACS:  71.20.Ps (Other inorganic compounds)  
  61.72.Mm (Grain and twin boundaries)  
  71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction))  
  64.75.-g (Phase equilibria)  
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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