The Magnetic, Electronic, and Thermodynamic Properties of High Entropy Alloy CrMnFeCoNi: A First-Principles Study

A theoretical investigation into the electronic and thermodynamic properties of the high entropy alloy CrMnFeCoNi in nonmagnetic (NM) and ferrimagnetic (FIM) states based on first-principles calculations has been implemented. Compared with the NM state, there is an obvious localized distribution of charges between Cr and Mn atoms with the lower valence electronic concentration (VEC) in the FIM state, showing covalent characters. Different spin-polarized behaviors in compositional atoms have been proposed in the FIM state, suggesting the primary contribution to the total magnetic moment arises from the spin polarization of Fe d and Mn d states. Temperature-dependent Debye temperature θ_D, heat capacity C_V, and thermal expansion coefficient α as well as the total Helmholtz free energy F for both states have been investigated. Analysis of the contributions of configurational, electronic, magnetic, and vibrational free energy allows to infer the magnetic properties of the constituent atoms play an important role in the thermodynamics of CoCrFeMnNi high entropy alloy (HEA).