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

Zhong-Zhu Li, Ye Wei, Hong-Bo Zhou () and Guang-Hong Lu
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Zhong-Zhu Li: Beihang University
Ye Wei: Beijing Institute of Control and Electronic Technology
Hong-Bo Zhou: Beihang University
Guang-Hong Lu: Beihang University

The European Physical Journal B: Condensed Matter and Complex Systems, 2016, vol. 89, issue 12, 1-6

Abstract: 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.

Keywords: Solid; State; and; Materials (search for similar items in EconPapers)
Date: 2016
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DOI: 10.1140/epjb/e2016-70326-9

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