A novel IN718 superalloy of superior mechanical properties designed by the first principle and D-electron theory

A novel IN718 superalloy has been designed based on the commercial IN718 alloy to improve its service performance in the aerospace field. Firstly, first principle calculations were performed to determine the total energy, formation enthalpy, and binding energy of the γ-Ni phase, Laves-Fe 2 Nb phase, and γ-Ni/Fe 2 Nb interface model doped with Co, Cr, Mo, V, and Zr atoms in IN718 superalloy. The calculation results reveal the influence of various atoms doping on the typical phases of the IN718 superalloy. Secondly, 8488 group’s suitable alloy composition data were selected from 831600 group’s datasets by D-electron theory and Python programs. Subsequently, the optimal alloy components were determined by thermodynamic calculations using the control variable. Finally, molecular dynamics tensile simulations and mechanical properties tests were conducted to validate the mechanical properties of the optimized superalloy. This entire calculation process serves as a reference for designing other alloy compositions.