W-Re/Cr Cosegregation Enhanced Thermodynamic Stability and Cohesion of the γ-Ni/γ′-Ni3Al Phase Boundary

The thermodynamic instability and relatively low mechanical strength of γ/γ′ phase boundaries in Ni-based single-crystal superalloys compromise the service safety of these materials. The interfacial segregation behavior of alloying elements is expected to enhance the thermodynamic stability and mechanical strength of γ/γ′ phase boundaries. In the present research, first-principles computations grounded in density functional theory were performed to examine the unclarified cosegregation characteristics of W-Re/Cr solutes at the γ-Ni/γ′-Ni3Al phase boundary, as well as the impacts of such cosegregation on interfacial formation heat and Griffith fracture work. The results indicated that Re and Cr atoms tend to segregate preferentially at the γ-L1-3.52-cp site within the W-alloyed phase boundary. This phenomenon can be attributed to the attractive interactions between W and Re/Cr, along with the fact that this site exhibits the most negative segregation energy. The thermodynamic stability of W-Re and W-Cr cosegregated phase boundaries is significantly enhanced, being much higher than that of clean or W-segregated phase boundaries, which is ascribed to deeper pseudogaps at the Fermi level. Notably, the preferred fracture path remains in region-1 after cosegregation, as directly evidenced by its lower Griffith fracture work compared to region-2. This disparity is rationalized by charge density analysis, which reveals a pronounced charge accumulation and consequently stronger bonding in region-2. Our results may provide atomistic insights into the solute cosegregation behaviors and their interfacial strengthening and stabilizing effects, and also the interfacial composition manipulation of Ni-based single-crystal superalloys.