中国物理B ›› 2009, Vol. 18 ›› Issue (3): 1181-1187.doi: 10.1088/1674-1056/18/3/057

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

王亚斌a), 张刚b), 刘明杰a), 陈湘陇b), 陈军c)†   

  • 收稿日期:2008-07-22 修回日期:2008-12-20 出版日期:2009-03-20 发布日期:2009-03-20
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10744002 and 10774017).

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)†   

  1. 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
  • Received:2008-07-22 Revised:2008-12-20 Online:2009-03-20 Published:2009-03-20
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos 10744002 and 10774017).

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摘要： The microscopic structures and the bonding properties of Y-doped and undoped (01\bar {1}8)/[04\bar {4}1]/180° (∑37) grain boundaries in alumina are investigated by using \textit{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 ∑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.

关键词: grain boundary, alumina, Y doping, ab initio method

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.

Key words: grain boundary, alumina, Y doping, ab initio method

中图分类号:  (Other inorganic compounds)

  • 71.20.Ps
61.72.Mm (Grain and twin boundaries) 71.15.Dx (Computational methodology (Brillouin zone sampling, iterative diagonalization, pseudopotential construction)) 64.75.-g (Phase equilibria)