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First-principles investigation on environmental embrittlement of TiAl

  • Y. Liu (a1), K. Y. (a1), J. H. Zhang (a1), G. Lu (a1) and Z. Q. Hu (a1)...

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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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First-principles investigation on environmental embrittlement of TiAl

  • Y. Liu (a1), K. Y. (a1), J. H. Zhang (a1), G. Lu (a1) and Z. Q. Hu (a1)...

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