Fig. 1. The crystal structure of L1₂ Ni₃Al and different sites for Re in Ni₃Al: (a) The crystal structure of Ni₃Al; (b) Al substitution site; (c) Ni substitution site; (d) octahedral interstitial site.

Fig. 2. The variation of dissolution energy with Ni/Al concentration when Re is substituted for Ni or Al site or occupied octahedral interstice.

Fig. 3. The nearby bonds around doping position before or after Re substitutes: (a) The bonds formed between Al and neighboring Ni before Re substitutes; (b) the bonds formed between Re and neighboring Ni after Re substitutes; (c) the nearby Ni—Ni bonds and Ni—Al bonds around doping position before Re substitutes; (d) the nearby Ni—Ni bonds and Ni—Al bonds around doping position after Re substitutes.

Fig. 4. The differential charge density around the doping position after Re substitutes.

Fig. 5. The total density of states of Ni₃Al and Ni₃Al-1Re.

Fig. 6. Local density of states(LDOS) of Re, Al(next to Re) and Ni(next to Re): (a) LDOS of Re in pure Re and in Ni₃Al-1Re; (b) LDOS of Al(next to Re) in Ni₃Al and in Ni₃Al-1Re; (c) LDOS of Ni(next to Re) in Ni₃Al and in Ni₃Al-1Re.

Fig. 7. Thermal properties of Ni₃Al and Ni₃Al-1Re as a function of temperature: (a) Entropy of Ni₃Al and Ni₃Al-1Re as a function of temperature; (b) Helmholtz free energy of Ni₃Al and Ni₃Al-1Re as a function of temperature; (c) of Ni₃Al and Ni₃Al-1Re as a function of temperature; (d) B of Ni₃Al and Ni₃Al-1Re as a function of temperature; (e) of Ni₃Al and Ni₃Al-1Re as a function of temperature.