Abstract
Comprehending the interfacial structures and energetics of interfaces between γ-TiAl and α2-Ti3Al phase is critical to understanding the stabilities of the binary-phase TiAl-Ti3Al alloy. Here a comprehensive first-principles investigation is reported on the structures and energetic properties of γ-TiAl(111)/α2-Ti3Al(0001) interfaces with 19 segregated transition metals considered. The results indicate that all considered atoms have a tendency to segregate at the interface. The interfacial strength enhancement occurs after V, Cr, Mn, Fe, Nb, Mo, Tc, Ru segregated in TiAl, Ag segregated in Ti3Al, and almost all solute atoms can improve interface stability. Compared with the pure interface, the bonding between the segregated atoms and the surrounding atoms is stronger at the interface after V or Nb segregation, while the bonding between Cd and the surrounding atoms is weaker. Our calculations provide the necessary interfacial structures and energetics for predicting the stabilities of binary TiAl alloy.
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