Ab Initio Molecular Dynamics Study of An Equiatomic Twenty-Element High Entropy Amorphous Alloy

Abstract

Sustainable development of our society demands recycling of metallic scraps and wastes which in general contain a wide variety of metallic impurities. Therefore, it is desirable to try to develop a ‘universal’ material structure, such as a multicomponent amorphous alloy tolerating high concentrations of multiple-component metallic pollutants. We here report the results of ab initio molecular dynamics (AIMD) simulations for manufacturing a novel multicomponent high entropy amorphous alloy of twenty elements (20e-HEAA). Analysis reveals both topological and chemical compositional short-range ordering in the obtained 20e-HEAA and formation of pair clusters for light elements. Electronic structure calculations reveal the metallic nature of the amorphous alloy with its Fermi level falling in a valley in the electron density of states. Moreover, the (semi)core-like Zn 3d and Cd 4d electrons exhibit a localized nature and thus, should be excluded from the valence electron concentration (VEC) analysis in the study of multicomponent high-entropy alloys. The information obtained here is helpful to get insight into multicomponent high entropy materials, especially multicomponent high-entropy amorphous alloys as potential circular metals.