Interfacial energy (σγ/γ′) of the γ-Ni/γ′-Ni3Al interface is critical to understand and design Ni-based superalloys. In the present work, a first-principles methodology with constrained relaxations has been used to study the effect of dilute alloying element (X) on σγ/γ′ of the (100) coherent interface, where the sixteen X's include Al, Co, Cr, Fe, Hf, Mo, Nb, Pd, Pt, Re, Ru, Ta, Ti, W, Y, and Zr. σγ/γ′ = 19 mJ/m2 has been predicted for the unalloyed γ/γ′ interface, agreeing well with the previous estimations. It is found that the σγ/γ′ value is the lowest when alloying element is in γ-Ni, while the addition to γ′-Ni3Al increases σγ/γ′ due mainly to the in-plane lattice expansion. Specifically, our calculations show that alloying elements Mo, W, and Re have the largest effect on the σγ/γ′ value by decreasing it to 4–5 mJ/m2 when partitioned to γ-Ni; Ru and Pt are shown to increase greatly the σγ/γ′ value up to 25–28 mJ/m2 when partitioned to γ-Ni; all ternary additions substituting for Ni in γ′-Ni3Al increase σγ/γ′ except for Pt; and for Ti and Ta, which segregate strongly to γ′-Ni3Al and substitute for Al, the σγ/γ′ values increase to 32 and 35 mJ/m2, respectively.
All Science Journal Classification (ASJC) codes
- Materials Science(all)
- Mechanics of Materials
- Mechanical Engineering