An ab initio study on phase stability, elastic and mechanical properties of Zr-doped TiAl 2 and α-TiAl 3 intermetallics

In this study, phase stability, elastic and mechanical properties of Zr-doped TiAl 2 and intermetallics have been studied by ab initio calculations based on density functional theory. The virtual crystal approximation (VCA) method has been utilized to develop crystal structures. Calculated lattice constants and elastic properties of the unalloyed TiAl 2 and intermetallics were given and discussed. In addition, machinability index has been accounted for. Formation enthalpies, Gibbs free energies of Zr-doped compounds are lower than pure TiAl 2 and intermetallics. Bulk moduli values have been improved by Zr doping for both alloys. Ductile alloys have been obtained when Zr addition of TiAl 2 and was greater than 6.0 wt.%.