Co-based Alloys Design Based on First-Principles Calculations: Influence of Transition Metal and Rare-Earth Alloying Element on Stacking Fault Energy

The main idea of alloy design is to reduce costs and time required by the traditional (trial and error) method, then finding a new way to develop the efficiency of the alloy design is necessary. In this study, we proposed a new approach to the design of Co-based alloys. It is based on the concept that lowering the ratio of stable and unstable stacking fault energy (SFE) could bring a significant increase in the tendency of partial dislocation accumulation and FCC to HCP phase transformation then enhance mechanical properties. Through the advance development of the computing techniques, first-principles density-functional-theory (DFT) calculations are capable of providing highly accurate structural modeling at the atomic scale without any experimental data. The first-principles calculated results show that the addition of some transition metal (Cr, Mo, W, Re, Os, Ir) and rare-earth (Sc, Y, La, Sm) alloying elements would decrease both stable and unstable SFE of pure Co. The dominant deformation mechanism of binary Co-4.5 at.% X (X = alloying element) is extended partial dislocation. Our study reveals Re, W, Mo and La as the most promising alloying additions for the Co-based alloys design with superior performances. Furthermore, the underlying mechanisms for the SFE reduction can be explained regarding the electronic structure.