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Multi-principal element (MPE) alloys can be designed to have outstanding properties for a variety of applications. However, because of the compositional and phase complexity of these alloys, the experimental efforts in this area have often utilized trial and error tests. Consequently, computational modeling and simulations have emerged as power tools to accelerate the study and design of MPE alloys while decreasing the experimental costs. In this article, various computational modeling tools (such as density functional theory calculations and atomistic simulations) used to study the nano/microstructures and properties (such as mechanical and magnetic properties) of MPE alloys are reviewed. The advantages and limitations of these computational tools are also discussed. This study aims to assist the researchers to identify the capabilities of the state-of-the-art computational modeling and simulations for MPE alloy research.

Effect of the addition of carbon on phase formations in Al x CoCrFeNiCu (x = 0.3, 1.5, 2.8) highentropy alloys (HEAs) was studied. Free diffusion of carbon from graphite crucible resulted in the partitioning of the entire Cr from the matrix and the formation of the (Cr,Fe) 23 C 6 phase in all HEAs. No other metal-carbide phase was detected. The formation of (Cr,Fe) 23 C 6 enhanced the overall hardness of the HEAs. By increasing the amount of Al, the Cr amount decreased resulting in the reduction of carbon diffusion and volume fraction of the (Cr,Fe) 23 C 6 phase in HEAs. The hardness of matrix phases and the overall hardness of HEAs increased with an increase in the amount of Al. IMPACT STATEMENT The detailed phase analysis reveals that C addition to Al x CoCrFeNiCu HEAs leads to the formation of the (Cr,Fe) 23 C 6 phase. The overall hardness can be controlled by the amount of C and/or Al.

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