Theoretical study on the lattice distortion and electronic structure in the Al–Co–Cr–Fe–Ni multicomponent alloys

Abstract

At present, the phase structure design for multicomponent alloys (MCAs) is mainly based on the valence electron concentration (VEC). In this work, based on the classification of valence electrons by the empirical electron theory of solid and molecule (EET), the VEC is further dissected and found that the covalent electron concentration (CEC) can be used as a criterion for determining the phase structure of MCAs. The Al_x(CoCrFeNi)_1-x (x = 0, 1/24, 1/12 and 1/8) alloys are designed on the basis of the CEC. The effect of Al content on the lattice distortion in the FCC phase of the alloys by combining density functional theory (DFT) and EET. The results show that the degree of lattice distortion in the FCC phase gradually increases with the increase of Al content and the interatomic bonding decreases before the phase structure transition. The alloy reaches the criticality of the phase structure transition when the Al content is 9.48 at.%.