Thermodynamic constitution of the Al–Cu–Ni system modeled by CALPHAD and ab initio methodology for designing high entropy alloys

Abstract The Al–Cu–Ni system has been thermodynamically assessed over the whole composition and temperature range based on a critical literature review. The L12 and B2 phases, in conjunction with their disordered counterparts, are described using partitioning models. Ab initio calculations were performed to support the assessment of these phases. A set of self-consistent thermodynamic parameters for describing the Gibbs energy of individual phases was obtained. The assessment was validated by comparing various calculations such as invariant reaction equilibria, thermochemical properties, isothermal and isoplethal sections with all available experimental data. The Al–Cu–Ni ternary is a vital subsystem of many high entropy alloys (HEAs), which can probably be attributed to the existence of stable ordered and disordered FCC and BCC structures. In near-equiatomic compositions of this ternary system, the phase formation and equilibrium and non-equilibrium solidification curves were calculated using the present thermodynamic description. The phase competitions and their impacts on the design of HEAs are discussed, e.g. the relative stability of the disordered FCC and BCC for dual-phase HEAs, and the equilibria between disordered FCC_A1 and ordered B2 phases for ductile high strength HEAs.