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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

Author

Listed:
  • Zhong-Zhu Li

    (Beihang University
    Beijing Key Laboratory of Advanced Nuclear Materials and Physics, Beihang University)

  • Ye Wei

    (Beijing Institute of Control and Electronic Technology)

  • Hong-Bo Zhou

    (Beihang University
    Beijing Key Laboratory of Advanced Nuclear Materials and Physics, Beihang University)

  • Guang-Hong Lu

    (Beihang University
    Beijing Key Laboratory of Advanced Nuclear Materials and Physics, Beihang University)

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.

Suggested Citation

  • Zhong-Zhu Li & Ye Wei & Hong-Bo Zhou & Guang-Hong Lu, 2016. "Investigating the effects of phosphorus in a binary-phase TiAl-Ti3Al alloy by first-principles: from site preference, interfacial energetics to mechanical properties," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 89(12), pages 1-6, December.
    • Handle: RePEc:spr:eurphb:v:89:y:2016:i:12:d:10.1140_epjb_e2016-70326-9
    DOI: 10.1140/epjb/e2016-70326-9
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    Keywords

    Solid State and Materials;

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