A thermochemical database from high-throughput first-principles calculations and its application to analyzing phase evolution in AM-fabricated IN718

A comprehensive thermochemical database is constructed based on high–throughput first-principles phonon calculations of over 3000 atomic structures in limited concentrations Ni, Fe, and Co alloys involving a total 26 elements including Al, B, C, Cr, Cu, Hf, La, Mn, Mo, N, Nb, O, P, Re, Ru, S, Si, Ta, Ti, V, W, Y, Zr, providing data largely unavailable from existing experiments. The can be employed to predict the equilibrium phase compositions fractions directly by minimizing chemical potential multicomponent system with fixed overall composition temperature. It applied additively manufactured nickel-based IN718 superalloy analyze evolution known for its great performance tensile, fatigue, creep, rupture strength, combined easy fabrication corrosion resistance. In particular, we successfully predicted formation L1 0 -FeNi, γ’-Ni 3 (Fe,Al), α-Cr, δ-Ni (Nb,Mo) , γ”-Ni Nb η-Ni Ti at low temperatures (below 680 K), γ-Ni(Fe,Cr,Mo) intermediate (between 1140 high (above K) IN718. These predictions are validated EDS mapping compositional distributions corresponding identifications distributions. expected valuable source future thermodynamic analysis microstructure prediction elements.