Effect of Fe and Ni on the mechanical properties and deformation behavior of Co3Ti based alloys

In this work, the effect of random substitution modes of Fe and Ni on the stability and mechanical properties of Co3Ti-based intermetallics was investigated using first principles calculations through occupancy modes, electronic structures, energies, and elastic constants. The results show that FeCo type substitution favors ductility while NiCo type substitution favors strength. Compared to the above two types of substitution, FeTi type substitution is favorable for obtaining a balance between stability and ductility, but it is not easy to achieve energetically. Synergy of three types of substitutions enables stability and equilibrium mechanical properties of Co3Ti-based multi-component intermetallics. In addition, the anti-site substitution of neighboring Co and Ti atoms interchanging their positions may be a key step in the formation of FeTi type substitutions in terms of energy. This work provides useful data and insights into the design and utilization of Co3Ti-based multi-component intermetallics.