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Fig. The temperature- and composition-dependent site occupying fraction of stoichiometric Ni 3 Al-based γ′ phase intermetallics and visualization of the atomic distributions of the full ordered configuration of the stoichiometric Ni 3 Al γ′ phase with the real relative size bar on the sublattice 1a and 3c based on a 10×10×10 supercell of the FCC_L1 2 structure at high temperature (1473 K) are presented graphically. [Display omitted] • Site preference, mechanical and thermodynamic properties were predicted in the Ni 3 Al-based γ′ phase. • Co, Mn, and Ti atoms always prefer 3c sublattice (Ni site) in the whole temperature range. • The site preferences of Cr, Cu, Fe, Mo, Re, Ta, V, and W atoms are affected by the heat treatment temperature. • Cr, Re, V doping can strengthen the hardness of Ni 3 Al alloys, and particularly, the effect of Cr is remarkable. • Cr doping increases the Debye temperature of Ni 3 Al alloys significantly. The fundamental aspects of site preference of alloying elements on sublattice of the strengthen γ′ phase with L1 2 structure have not been well understood, which hinders the optimized design of advanced Ni-based high-temperature alloys. In this contribution, the temperature- and composition-dependent site occupying preferences of the binary, ternary, and quaternary of Ni 3 Al-based γ′ phase alloyed with M i where M i represents the additional transitional metals Co, Cr, Cu, Fe, Mn, Mo, Re, Ta, Ti, V, or W atoms (arranged in alphabetical order) chosen frequently, were studied using a two-sublattice thermodynamic model (Ni, Al, M i) 1a (Ni, Al, M i) 3c. The site occupying fractions (SOFs) were calculated based on a thermodynamic database established in this work, where the thermodynamic data of the end-members involved were obtained using first-principles calculations and phonon spectrum calculations. The calculated SOFs results show that there is an obvious site preference for stoichiometry binary Ni 3 Al, and its site configuration changes from (Al) 1a (Ni) 3c at room temperature to (Al 0.9984 Ni 0.0015) 1a (Al 0 Ni 0.9994) 3c at 1273 K. For the γ′ phase with the composition 78Ni-26Al-4M i (atom ratio and x Ni / x Al = 3:1), Mo atoms always preferred to occupy the 1a sublattice (Al site), Co, Mn, and Ti atoms always prefer the 3c sublattice (Ni site) in the whole temperature range, while the site preference of Cr, Cu, Fe, Re, Ta, V, or W atom is affected by temperature. For example, when the heat treatment temperature is lower than 700 K, Cr, Cu, Fe, Ta, V, and W atoms occupy the 1a and 3c sublattice randomly, and Re atoms prefer to 3c sublattice, while when the heat treatment temperature is higher than 1273 K, Cr, Cu, and W atoms prefer 3c sublattice, Fe and Ta atoms prefer to 1a sublattice, while all Re atoms occupy the 3c sublattice exclusively, and all V atoms occupy the 1a sublattice exclusively, respectively. Likewise, the site preference of the quaternary system with selective compositions 78Ni-26Al-2 M 1 -2 M 2 was also predicted. Based on calculated SOFs results, the mechanical and thermodynamic properties were studied at the ground state. It has been revealed that Cr, Re, and V doping can improve the microhardness of Ni 3 Al alloys; in particular, the effect of Cr is extraordinary; and all elements, except Mn, Mo, and Ti, would enhance the bulk modulus of Ni 3 Al-based γ′ phase, in which Mn have the greatest influence on reducing the bulk and shear modulus, respectively. Furthermore, all the B/G ratios of the computed Ni 3 Al-based γ′ phase are >1.75, showing inherent ductility. Only Cr doping significantly enhances the Debye temperature of the Ni 3 Al-based γ′ phase. [ABSTRACT FROM AUTHOR]