Impact of Alloying on Stacking Fault Energies in γ-TiAl

Microstructure and mechanical properties are key parameters influencing the performance of structural multi-phase alloys such as those based on intermetallic TiAl compounds. There, the main constituent, a gamma-TiAl phase, is derived froma face-centered cubic structure. Consequently, the dissociation of dislocations and generation of stacking faults (SFs) are important factors contributing to the overall deformation behavior, as well as mechanical properties, such as tensile/creep strength and, most importantly, fracture elongation below the brittle-to-ductile transition temperature. In this work, SFs on the {111) plane in gamma-TiAl are revisited by means of ab initio calculations, finding their energies in agreement with previous reports. Subsequently, stacking fault energies are evaluated for eight ternary additions, namely group IVB-VIB elements, together with Ti off-stoichiometry. It is found that the energies of superlattice intrinsic SFs, anti-phase boundaries (APBs), as well as complex SFs decrease by 20-40% with respect to values in stoichiometric gamma-TiAl once an alloying element X is present in the fault plane having thus a composition of Ti-50Al-12.5X. In addition, Mo, Ti and V stabilize the APB on the (111) plane, which is intrinsically unstable at 0 K in stoichiometric gamma-TiAl.