Abstract
The structural phase stability and electronic properties of the Ti–Al intermetallic compounds were investigated by means of density-functional theory (DFT) calculations in a generalized gradient approximation. Through comparison of the calculated formation energies of the parent and product phases, an in-depth theoretical understanding of the deformation-induced γ ↔ α2 phase transitions observed previously in TiAl alloys was achieved. The formation energy plays an important role in evaluating the feasibility of these phase transformations during plastic deformation of TiAl alloys. In addition, the density of states (DOS) was also calculated and used to analyze the stability of Ti–Al intermetallic compounds. The reasons for the absence of the deformation-induced (DI)-α2 and DI-γ (L12) phases in underformed TiAl alloys were analyzed.
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