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Page 18 of 45 Mooraj et al. J Mater Inf 2023;3:4 https://dx.doi.org/10.20517/jmi.2022.41

Figure 8. (A) MD simulated stress-strain response of single-crystal Fe-Co-Cr-Ni HEA system with different compositions (all
elements are adjusted from 5 at. % to 35 at. %) loaded in different directions. This figure is quoted with permission from Zhang
et al. [124] , copyright 2021, Elsevier; (B) MD simulated stress-strain response of amorphous Al CoCrFeNi (x = 1.0 and x = 2.0)
x
HEAs at different temperatures. This figure is quoted with permission from Jiang et al. [127] , copyright 2022, Elsevier. HEA: High-
entropy alloy; MD: molecular dynamics.

The selection of the appropriate database is crucial for accurate calculations as the database should at least
cover all the constituent binary and ternary sub-systems to provide accurate phase predictions for
complicated alloy systems . It should be noted that a current bottleneck in the field is the lack of
[129]
comprehensive thermodynamic databases which cover large compositional and temperature spaces. Future
experimental works are needed to help fill this gap. Recently, even first principle calculations have shown
promise to build such databases with less effort than required for experimental characterization . The
[129]
current section provides examples of works that take advantage of the computational efficiency of
CALPHAD methods to rapidly explore huge compositional spaces, which can reduce the large
compositional spaces to ones that can be feasibly explored by experimentation.

One of the pioneering works to tackle the issue of combinatorial high-throughput studies using CALPHAD
is carried out by Senkov et al. . In this study, the authors used 9 different CALPHAD databases to
[130]