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 Ni, Fe, and Co alloys involving a total of 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, and Zr, providing thermochemical data largely unavailable from existing experiments. The database can be employed to predict the equilibrium phase compositions and fractions at a given temperature and an overall chemical composition directly from first-principles by minimizing the chemical potential. It is applied to the additively manufactured nickel-based IN718 superalloy to analyze the phase evolution with temperature. In particular, we successfully predicted the formation of L1$_0$-FeNi, $γ'$-Ni$_3$(Fe,Al), $α$-Cr, $γ$-Ni$_3$(Nb,Mo), $γ''$-Ni$_3$Nb , and $η$-Ni$_3$Ti at low temperatures, $γ'$-Ni$_3$Al, $δ$-Ni$_3$Nb, $γ''$-Ni$_3$Nb, $α$-Cr, and $γ$-Ni(Fe,Cr,Mo) at intermediate temperatures, and $δ$-Ni$_3$Nb and $γ$-Ni(Fe,Cr,Mo) at high temperatures in IN718. These predictions are validated by EDS mapping of compositional distributions and corresponding identifications of phase distributions. The database is expected to be a valuable source for future thermodynamic analysis and microstructure prediction of alloys involving the 26 elements.