Investigating the effects of phosphorus in a binary-phase TiAl-Ti 3 Al alloy by first-principles: from site preference, interfacial energetics to mechanical properties
作者： Zhong-Zhu Li , Ye Wei , Hong-Bo Zhou , Guang-Hong Lu
DOI: 10.1140/EPJB/E2016-70326-9
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摘要: We investigate the site preference of phosphorus (P) and its effects on mechanical properties binary phase TiAl-Ti3Al alloy using a first-principles method in combination with empirical criterions. show that P is energetically sitting at substitutional Al Ti3Al layer TiAl/Ti3Al interface, which can be understood from difference electronegativity between Ti/Al. Both cleavage energy (γ cl ) unstable stacking fault energy us decrease with the presence P, indicates strength interface will be weaker and the mobility dislocation easier induced by P. Further, we demonstrate that the ratio γ /γ of TiAl/Ti3Al interface with 5.03, 0.19% lower than clean suggesting impurity slightly reduce ductility interface.
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