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Ab initio study of a Y-doped ∑31 grain boundary in alumina

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Abstract

The atomic structures and energetics of clean and Y-doped general grain boundary (GB) ∑31/(0001) models in α-Al2O3 are studied by a series of high precision ab initio calculations. A large supercell with 700 atoms and periodic boundary conditions is adopted for undoped and Y-doped GB with different substitution sites and concentrations. It is shown that Y atoms preferably segregate to the central column of the 7-member Al ring. This is explained as more favorable bond formation for Y in this position and lower GB energy. The calculated GB formation energy for the clean and Y-doped cases is respectively 3.99 and 3.67 J/m2. On the average, the GB region in ∑31 has a slightly lower charge density than the bulk crystalline region. In addtition, the GB induces a long ranged asymmetric electrostatic potential distribution on each side of the grain boundary.

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Authors and Affiliations

  1. Laboratory of Computational Physics, Institute of Applied Physics and Computational Mathematics, Beijing, 100088, China

    Jun Chen, Yun Xu, DongQuan Chen & JingLin Zhang

Authors
  1. Jun Chen
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  2. Yun Xu
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  3. DongQuan Chen
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  4. JingLin Zhang
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Correspondence to Jun Chen.

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Supported by the National Natural Science Foundation of China (Grant Nos. 10744002 and 10774017)

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Chen, J., Xu, Y., Chen, D. et al. Ab initio study of a Y-doped ∑31 grain boundary in alumina. Sci. China Ser. G-Phys. Mech. Astron. 51, 1607–1615 (2008). https://doi.org/10.1007/s11433-008-0154-y

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  • DOI: https://doi.org/10.1007/s11433-008-0154-y

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