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The phase partition and site preference of Re atoms in a ternary Ni–Al–Re model alloy, including the electronic structure of different Re configurations, are investigated with first-principles calculations and atom probe tomography. The Re distribution of single, nearest neighbor (NN), next-nearest neighbor (NNN), and cluster configurations are respectively designed in the models with γ and γ′ phases. The results show that the Re atoms tend to entering γ′ phase and the Re atoms prefer to occupy the Al sites in γ′ phase. The Re cluster with a combination of NN and NNN Re–Re pair configuration is not preferred than the isolated Re atom in the Ni-based superalloys, and the configuration with isolated Re atom is more preferred in the system. Especially, the electronic states are analyzed and the energetic parameters are calculated. The electronic structure analyses show there exists strong Ni–Re electronic interaction and it is mainly contributed by the d–d hybridization. The characteristic features of the electronic states of the Re doping effects are also given. It is also found that Re atoms prefer the Al sites in γ′ side at the interface. The density of states at or near the Fermi level and the d–d hybridizations of NN Ni–Re are found to be important in the systems. [ABSTRACT FROM AUTHOR]