Abstract Scope |
High entropy alloy (HEA) represents a novel concept of alloy system in which multi-principle elements (at least 5) are mixed together in near-equiatomic proportions. Cantor HEA FeNiCoCrMn has been extensively studied due to its superior properties; and FeNiCoCrPd HEA has been recently synthesized and characterized, showing very good mechanical properties compared to the former. In this work, we systematically investigated the thermodynamics and stability of FeNiCoCr(Mn/Pd) HEAs and their subsystems from binaries to quinaries using integrated methods based on DFT. The electronic structures of the systems were analyzed, the contribution of different types of free energies including vibrational, thermal electronic, and entropy of mixing were calculated and highlighted, and the regularity of the dependence of stability on composition, e.g equiatomic vs. non-equiatomic, were found. Furthermore, our results predict the possibility of a wide range fluctuation in atomic fraction. |