First principles studies of TiAl-based alloys

As potential candidates for high-temperature applications, TiAl-based intermetallic alloys have been under extensive experimental and theoretical studies in the past two decades. Particularly, simulations from the first principles have offered great insight into the electronic structure and the effects of alloying additions on the intrinsic properties of the materials. This article attempts to highlight the current activities in the field of first principles simulations for the prediction of mechanical properties of TiAl. The preference of sublattice sites of various alloying elements and their effects on lattice distortion were investigated and discussed in relation to experimental findings.