Effect of β-stabilizer elements on stacking faults energies and ductility of α-titanium using first-principles calculations

The effect of W, Mo, V, Ta, and Nb, five common β-stabilizing substitutional elements, on α-Ti stacking fault energy has been studied using first principle calculations. The generalized stacking fault energy (GSFE) curves have been determined for different concentrations of β-stabilizers at the fault plane using supercells with up to 360 atoms. Both basal and prismatic slip systems with the stable (γSF) and unstable (γUSF) stacking faults and twinning fault energies were determined. All the alloying elements reduce the stacking fault energy for Ti for both basal and prismatic slip. At higher concentration of 25 at. % of V, Ta, and Nb at the slip plane, the basal slip becomes more favorable than the prismatic slip in Ti. Ti-Mo and Ti-W systems also show a significant shift in the GSFE curve towards a higher shear deformation strain along 〈 011¯0〉 due to the change in bond character between Ti and those two elements. Using Rice criterion, which employs γS/γUSF ratio to estimate ductility, we show that all t...