An ab initio study on phase stability, elastic and mechanical properties of Zr-doped TiAl2 and alpha-TiAl3 intermetallics

In this study, phase stability, elastic and mechanical properties of Zr-doped TiAl2 and alpha-TiAl3 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 TiAl2 and alpha-TiAl3 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 TiAl2 and alpha-TiAl3 intermetallics. Bulk moduli values have been improved by Zr doping for both al-loys. Ductile alloys have been obtained when Zr addition of TiAl2 and alpha-TiAl3 was greater than 6.0 wt.%. Copyright (c) 2022 EPLA