Magnetocaloric Effect, Structural, Magnetic and Electronic Properties of High Entropy Alloys AlCoxCr1−xFeNi: First-Principle Calculations and Monte Carlo Simulations

Abstract

The magnetocaloric effect, electronic structure and magnetic properties of High Entropy Alloys AlCoxCr[Formula: see text]FeNi ([Formula: see text]) were calculated using the Monte Carlo simulation, the Korringa–Kohn–Rostoker method combined with the coherent potential approximation (KKR-CPA), method of linear augmented plane wave (FPLAPW) within generalized gradient approximation (GGA) and modified Becke–Johnson potential (TB-mBJ). Density of states of AlCoxCr[Formula: see text]FeNi are studied and analyzed. The total magnetic moments of magnetic atoms were calculated and compared with theoretical and experimental results. On the other side, the magnetocaloric effect in AlCoxCr[Formula: see text]FeNi was studied by first-principle calculations (FPCs) and Monte Carlo simulations. The magnetic phase transition temperature is estimated. The Curie temperature and exchange integrals were found to decrease with Co substitution. The magnetic entropy changes and relative cooling power are found.