Effects of Transition Elements on the Structural, Elastic Properties and Relative Phase Stability of L12 γ′-Co3Nb from First-Principles Calculations

In order to explore novel light-weight Co-Nb-based superalloys with excellent performance, we studied the effects of alloying elements including Sc, Ti, V, Cr, Mn, Fe, Ni, Y, Zr, Mo, Tc, Ru, Rh, Pd, Hf, Ta, W, Re, Os, Ir and Pt on the structural stability, elastic and thermodynamic properties of gamma '-Co3Nb through first-principles calculations. The results of transfer energy indicate that Y, Zr, Hf and Ta have a strong preference for Nb sites, while Ni, Rh, Pd, Ir and Pt have a strong tendency to occupy the Co sites. In the ground state, the addition of alloying elements plays a positive role in improving the stability of gamma '-Co3Nb compound. The order of stabilizing effect is as follows: Ti > Ta > Hf > Pt > Ir > Zr > Rh > V > Ni > W > Sc > Mo > Pd > Re > Ru. Combining the calculation results of elastic properties and electronic structure, we found that the addition of alloying elements can strengthen the mechanical properties of gamma '-Co3Nb, and the higher spatial symmetry of electrons accounts for improving the shear modulus of gamma '-Co3Nb compound. At finite temperatures, Ti, Ta, Hf, Pt, Ir, Zr and V significantly expand the stabilization temperature range of the gamma ' phase and are potential alloying elements to improve the high-temperature stability of the gamma '-Co3Nb compounds.