Electronic structure-property relationship in an Al0.5TiZrPdCuNi high-entropy alloy

Abstract: The valence band (VB) structure of an Al0.5TiZrPdCuNi high-entropy alloy (HEA) obtained from X-ray photoelectron spectroscopy has been compared to that recently calculated by Odbadrakh et al, 2019. Both experimental and theoretical VBs show split-band structures typical of alloys composed from the early (TE) and late (TL) transition metals. Accordingly, several properties of this alloy (both in the glassy and crystalline state) associated with the electronic structure (ES), are compared with those of similar TE-TL alloys. The comparison shows in addition to the usual dependence on the total TL content strong effect of alloying with Al on the density of states at the Fermi level, N(EF) and on the magnetic susceptibility of Al0.5TiZrPdCuNi HEA, which is like that of conventional glassy alloys, such as Zr-Cu-Al ones. Despite some similarity between the shapes of theoretical and corresponding experimental VBs there are significant quantitative differences between them which should be taken into account in any future studies of ES in HEAs and other compositionally complex alloys (CCA).