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Mechanism of Intrinsic Point Defects and Oxygen Diffusion in Yttrium Aluminum Garnet: First-Principles Investigation

Authors

  • Zhen Li,

    1. High-performance Ceramics Division, Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang, China
    2. Graduate School of Chinese Academy of Sciences, Beijing, China
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  • Bin Liu,

    1. High-performance Ceramics Division, Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang, China
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  • Jiemin Wang,

    1. High-performance Ceramics Division, Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang, China
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  • Luchao Sun,

    1. High-performance Ceramics Division, Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang, China
    2. Graduate School of Chinese Academy of Sciences, Beijing, China
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  • Jingyang Wang,

    Corresponding author
    • High-performance Ceramics Division, Shenyang National Laboratory for Materials Science, Institute of Metal Research, Chinese Academy of Sciences, Shenyang, China
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  • Yanchun Zhou

    1. Aerospace Research Institute of Materials and Processing Technology, Beijing, China
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    • Fellow, The American Ceramic Society.

Author to whom correspondence should be addressed. e-mail: jywang@imr.ac.cn

Abstract

Formation of intrinsic point defect in yttrium aluminum garnet (YAG) is comprehensively investigated using first-principles calculations. We showed that the defect formation energies of intrinsic point defects closely depend on the possible values of chemical potentials of Y, Al, and O. Both YAl16(a) anti-site defect, oxygen vacancy VO, and interstitial Oi might be the preferred defect species when chemical potentials of Y, Al, and O vary in different areas. The O-related defects are also important intrinsic point defects in YAG and deserve to be further examined. The oxygen self-diffusion are investigated and we found that energy barrier of oxygen diffusion is enhanced and decreased by neighboring YAl16(a) and AlY anti-site defects, respectively. The results are used to explain the mechanism of experimental observations that Al2O3 excess speeds up oxygen diffusion and that Y2O3 excess suppresses oxygen diffusion in YAG.

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