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Investigating the effects of phosphorus in a binary-phase TiAl-Ti3Al alloy by first-principles: from site preference, interfacial energetics to mechanical properties

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Abstract

We investigate the site preference of phosphorus (P) and its effects on the mechanical properties of the binary phase TiAl-Ti3Al alloy using a first-principles method in combination with empirical criterions. We show that P is energetically sitting at the substitutional Al site in the Ti3Al layer of the TiAl/Ti3Al interface, which can be understood from the difference of electronegativity between P and Ti/Al. Both the cleavage energy (γ cl ) and the unstable stacking fault energy (γ us ) decrease with the presence of P, which indicates the strength of the TiAl/Ti3Al interface will be weaker and the mobility of the dislocation will be easier induced by P. Further, we demonstrate that the ratio of γ cl /γ us of TiAl/Ti3Al interface with P is 5.03, 0.19% lower than that of the clean TiAl/Ti3Al interface, suggesting that the P impurity will slightly reduce the ductility of the TiAl/Ti3Al interface.

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Authors and Affiliations

  1. Department of Physics, Beihang University, Beijing, 100191, P.R. China

    Zhong-Zhu Li, Hong-Bo Zhou & Guang-Hong Lu

  2. Beijing Key Laboratory of Advanced Nuclear Materials and Physics, Beihang University, Beijing, 100191, P.R. China

    Zhong-Zhu Li, Hong-Bo Zhou & Guang-Hong Lu

  3. Beijing Institute of Control and Electronic Technology, Beijing, 100038, P.R. China

    Ye Wei

Authors
  1. Zhong-Zhu Li
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  2. Ye Wei
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  3. Hong-Bo Zhou
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  4. Guang-Hong Lu
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Correspondence to Hong-Bo Zhou.

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Li, ZZ., Wei, Y., Zhou, HB. et al. Investigating the effects of phosphorus in a binary-phase TiAl-Ti3Al alloy by first-principles: from site preference, interfacial energetics to mechanical properties. Eur. Phys. J. B 89, 280 (2016). https://doi.org/10.1140/epjb/e2016-70326-9

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