Version 1
: Received: 18 February 2024 / Approved: 19 February 2024 / Online: 19 February 2024 (07:48:57 CET)
How to cite:
Fang, C.; Cantor, B. An Equiatomic 20-Element High Entropy Amorphous Alloy: Ab Initio Molecular Dynamics Investigations. Preprints2024, 2024021010. https://doi.org/10.20944/preprints202402.1010.v1
Fang, C.; Cantor, B. An Equiatomic 20-Element High Entropy Amorphous Alloy: Ab Initio Molecular Dynamics Investigations. Preprints 2024, 2024021010. https://doi.org/10.20944/preprints202402.1010.v1
Fang, C.; Cantor, B. An Equiatomic 20-Element High Entropy Amorphous Alloy: Ab Initio Molecular Dynamics Investigations. Preprints2024, 2024021010. https://doi.org/10.20944/preprints202402.1010.v1
APA Style
Fang, C., & Cantor, B. (2024). An Equiatomic 20-Element High Entropy Amorphous Alloy: Ab Initio Molecular Dynamics Investigations. Preprints. https://doi.org/10.20944/preprints202402.1010.v1
Chicago/Turabian Style
Fang, C. and Brian Cantor. 2024 "An Equiatomic 20-Element High Entropy Amorphous Alloy: Ab Initio Molecular Dynamics Investigations" Preprints. https://doi.org/10.20944/preprints202402.1010.v1
Abstract
Sustainable development of our society demands recycling of metallic wastes which may contain a variety of metallic impurities. Thus, it is desirable to develop a ‘universal’ structure, such as an amorphous alloy tolerating high concentrations of metallic pollutants. We performed ab initio molecular dynamics simulations to manufacture a novel multicomponent 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 B-B clusters. Electronic structure calculations reveal the metallic nature of the amorphous alloy with its Fermi level falling in a valley in the density of states. Moreover, the 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 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.
Keywords
Multicomponent alloys; High-entropy alloys; Amorphous alloys; Valence electron concentration; Circular metals; Ab initio molecular dynamics simulations
Subject
Chemistry and Materials Science, Metals, Alloys and Metallurgy
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
