In this study, phase stability, elastic and mechanical properties of Zr doped TiAl2 and α-TiAl3 intermetallics have been studied by ab-initio calculations based on density functional theory. Virtual crystal approximation (VCA) method has been utilized to develop crystal structures. Calculated lattice constants and elastic properties of the unalloyed TiAl2 and α-TiAl3 intermetallics were given and discussed. In addition, machinability index has been accounted. Formation enthalpies, Gibbs free energies of Zr doped compounds are lower than pure TiAl2 and α-TiAl3 intermetallics. Bulk Moduli values have been improved by Zr doping for both alloys. Ductile alloys have been obtained when Zr addition of TiAl2 and α-TiAl3 greater than 6.0 wt. %.
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