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

Abstract

Abstract In this study, phase stability, elastic and mechanical properties of Zr-doped TiAl2 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 TiAl2 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 TiAl2 and intermetallics. Bulk moduli values have been improved by Zr doping for both alloys. Ductile alloys have been obtained when Zr addition of TiAl2 and was greater than 6.0 wt.%.