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A first-principles study of site occupancy and interfacial energetics of an H-doped TiAl-Ti3Al alloy

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Abstract

We investigate the site occupancy and the interfacial energetics of TiAl-Ti3Al binary-phase system with H using a first-principles method. H energetically prefers to occupy the Ti-rich octahedral interstitial site because H prefers to bond with Ti rather than with Al. The occupancy tendency of H in the binary phase TiAl-Ti3Al alloy from high to low is α 2 -Ti3Al to γ/α 2 interface and γ-TiAl, because the decrease of the Ti local concentration is in the same order. We demonstrate that H can largely affect the mechanical properties of the TiAl-Ti3Al system. On the one hand, H at the interface reduces the interface energy with the H2 molecule as a reference, implying the TiAl/Ti3Al interface is stabilized. On the other hand, the ratio between the cleavage energy and the unstable stacking fault energy decreases after H-doping, indicating H will reduce the ductility of the TiAl/Ti3Al interface. Consequently, the mechanical property variation of TiAl alloy due to the presence of H not only depends on the amount of TiAl/Ti3Al interfaces but also is related to the H concentration in the alloy.

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Authors and Affiliations

  1. School of Materials Science and Engineering, Beihang University, Beijing, 100191, China

    Ye Wei & HuiBin Xu

  2. Deparment of Physics, Beihang University, Beijing, 100191, China

    Ying Zhang & GuangHong Lu

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  1. Ye Wei
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  2. Ying Zhang
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  3. GuangHong Lu
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Correspondence to GuangHong Lu.

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Wei, Y., Zhang, Y., Lu, G. et al. A first-principles study of site occupancy and interfacial energetics of an H-doped TiAl-Ti3Al alloy. Sci. China Phys. Mech. Astron. 55, 228–234 (2012). https://doi.org/10.1007/s11433-011-4600-x

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