First-principles study of intermetallic compounds In CrMnFeCoNiZr system high-entropy alloy

The structural properties, formation heats, cohesive energies, elastic properties and electronic structures of common intermetallics in CrMnFeCoNiZr system high-entropy alloys are analyzed by using density functional theory. The calculation results show that Co 1 Zr 1 , Co 2 Zr 1 , Fe 2 Zr 1 and Fe[Formula: see text]Zr 6 phases may form in the casting process of the alloy, which indicates good agreement with the XRD results of the self-designed alloys. The calculated elastic constants reveal that Co 2 Zr 1 , Fe 2 Zr 1 and Fe[Formula: see text]Zr 6 are mechanically stable. In addition, the results show that Co 2 Zr 1 , Fe 2 Zr 1 and Fe[Formula: see text]Zr 6 with high shear modulus and elastic modulus would be excellent strengthening phases in high-entropy alloy and would improve the hardness of the alloys.