The Effect of Cr Additive on the Mechanical Properties of Ti-Al Intermetallics by First-Principles Calculations

The structure, elastic properties and electronic structure of Ti-Al intermetallics including Ti3Al (space group P63/mmc), TiAl I4/mmm) TiAl3 P4/mmm) are systematically studied by first-principles calculations. results show that can exist stably whether Cr replaces Ti or Al. ductility the alloy cannot be improved when is replaced in Cr-doped TiAl3. However, it Al, has better ductility. In Ti3Al, regardless effect bond mainly a Ti-Ti metal bond. between strengthened solid formed Ti, inducing material, after Al intermetallics.