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First-principles investigation on environmental embrittlement of TiAl

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Abstract

To investigate the hydrogen embrittlement and Mn ductilization effects in TiAl, the electronic structures of pure, H-doped, Mn-doped, and Mn, H-codoped TiAl have been studied by the first-principles discrete variational Xa calculations. Local environmental total bond order (LTBO), which is developed for the description of the cohesive properties in a local atom environment involving impurities, should be regarded as a new microscopic criterion for embrittlement. The larger LTBO presents the stronger cohesion and the better ductility of the system. Our results show that H obviously decreases LTBO while Mn increases it, which suggests H as an embrittler while Mn as a ductilizer. It is of key importance to understand hydrogen embrittlement in which hydrogen causes the weakening of its surrounding metal-metal bonds.

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Authors and Affiliations

  1. State Key Laboratory of Rapidly Solidified Nonequilibrium Alloys, Institute of Metal Research, Academia Sinica, Shenyang, 110015, People’s Republic of China

    Y. Liu, K. Y. Chen, J. H. Zhang, G. Lu & Z. Q. Hu

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  1. Y. Liu
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  2. K. Y. Chen
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  3. J. H. Zhang
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  4. G. Lu
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  5. Z. Q. Hu
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Liu, Y., Chen, K.Y., Zhang, J.H. et al. First-principles investigation on environmental embrittlement of TiAl. Journal of Materials Research 13, 290–301 (1998). https://doi.org/10.1557/JMR.1998.0040

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