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Lu et al. J Mater Inf 2022;2:11 I http://dx.doi.org/10.20517/jmi.2022.15 Page 13 of 18

Figure 10. Calculated isothermal sections of Ni-Mo-Re ternary system at (A) 1425, (B) 1473 and (C) 1873 together with experimental data.

calculated isothermal sections present a good agreement with the experimental data, especially the extended
single-phase region in the ternary system. The two composition sets for the phase are well reproduced.

Byapplyingthe5SLmodel, thesitefractionsandtheorderingbehavioroftheternary phasecanalsobeexam-
ined as a function of composition and temperature. In Figure 8, the calculated site fractions are in reasonable
agreement with the experimental data at 1873 K.

Primary crystallization surface
The primary crystallization surface was assessed using the experimental data from Yaqoob et al. and presented
[3]
in Figure 9, where there are five primary crystallization surfaces, namely, fcc, bcc, hcp, and . It is di cult
to perfectly fit the primary surfaces of the hcp and fcc phases since their thermodynamic parameters were
primarily determined according to the isothermal sections at 1473 and 1873 K.

CONCLUSIONS
The present work adopts the CALPHAD method to analyze a large amount of experimental and DFT data
concerning the thermodynamics and phase diagrams of the Ni-Mo-Re alloy system. It demonstrates that the
CALPHAD method can act as a practical appliance in the toolbox of materials informatics to assess various
data by consistent modeling and then produce more useful data by computational predictions.

The Ni-Mo and Mo-Re binary systems were reassessed to obtain a better agreement with the experimental
data. The large homogeneity range of the phase in the Mo-Re system was examined and considered. For the
Ni-Mo-Reternary system, thereliability ofthepresentmodel parameters was confirmed by the comprehensive
comparison between the assessed and experimental data, i.e., three isothermal sections, site occupancy and
primarycrystallizationsurface. Inparticular,the5SLmodelingofthe phaseenablesasatisfactorydescription
of the co-existence of the phase and its modulated variant ’ structure.