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

Ab Initio Molecular Dynamics Study of An Equiatomic Twenty-Element High Entropy Amorphous Alloy | Research Square window.SnipcartSettings = { analytics: { enabled: false } }; (function() { var accessVector = localStorage.getItem('access_vector') || ''; window.dataLayer = window.dataLayer || []; if (accessVector) { window.dataLayer.push({ user: { profile: { profileInfo: { snid: accessVector } } } }); } })(); (function(w,d,s,l,i){w[l]=w[l]||[];w[l].push({'gtm.start':new Date().getTime(),event:'gtm.js'});var f=d.getElementsByTagName(s)[0],j=d.createElement(s),dl=l!='dataLayer'?'&l='+l:'';j.async=true;j.src='https://www.googletagmanager.com/gtm.js?id='+i+dl;f.parentNode.insertBefore(j,f);})(window,document,'script','dataLayer','GTM-K279D39R'); Browse Preprints In Review Journals COVID-19 Preprints AJE Video Bytes Research Tools Research Promotion AJE Professional Editing AJE Rubriq About Preprint Platform In Review Editorial Policies Our Team Advisory Board Help Center Sign In Submit a Preprint Cite Share Download PDF Research Article Ab Initio Molecular Dynamics Study of An Equiatomic Twenty-Element High Entropy Amorphous Alloy changming fang, Brian Cantor This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8720296/v1 This work is licensed under a CC BY 4.0 License Status: Under Revision Version 1 posted 9 You are reading this latest preprint version 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. Multicomponent alloys Amorphous alloys High-entropy alloys Valence electron concentration Circular metals Ab initio molecular dynamics simulations Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Under Revision Version 1 posted Editorial decision: Revision requested 09 Mar, 2026 Reviews received at journal 09 Mar, 2026 Reviews received at journal 03 Mar, 2026 Reviewers agreed at journal 18 Feb, 2026 Reviewers agreed at journal 10 Feb, 2026 Reviewers invited by journal 09 Feb, 2026 Editor assigned by journal 29 Jan, 2026 Submission checks completed at journal 29 Jan, 2026 First submitted to journal 28 Jan, 2026 You are reading this latest preprint version Research Square lets you share your work early, gain feedback from the community, and start making changes to your manuscript prior to peer review in a journal. As a division of Research Square Company, we’re committed to making research communication faster, fairer, and more useful. We do this by developing innovative software and high quality services for the global research community. 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Also discoverable on Platform About Our Team In Review Editorial Policies Advisory Board Help Center Resources Author Services Accessibility API Access RSS feed Manage Cookie Preferences © Research Square 2026 | ISSN 2693-5015 (online) Privacy Policy Terms of Service Do Not Sell My Personal Information {"props":{"pageProps":{"initialData":{"identity":"rs-8720296","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":588761216,"identity":"aa624d5b-2692-4525-a3f3-cabdea155313","order_by":0,"name":"changming fang","email":"data:image/png;base64,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","orcid":"","institution":"Brunel University London","correspondingAuthor":true,"prefix":"","firstName":"changming","middleName":"","lastName":"fang","suffix":""},{"id":588761217,"identity":"d864af0d-f986-424b-a5a8-26e4fdc73d7f","order_by":1,"name":"Brian Cantor","email":"","orcid":"","institution":"Brunel University London","correspondingAuthor":false,"prefix":"","firstName":"Brian","middleName":"","lastName":"Cantor","suffix":""}],"badges":[],"createdAt":"2026-01-28 11:54:11","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-8720296/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-8720296/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":102746736,"identity":"ae2566ff-ed9d-45e5-b82f-cc51dee7d68e","added_by":"auto","created_at":"2026-02-16 09:00:46","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1071186,"visible":true,"origin":"","legend":"","description":"","filename":"Ms2026v3.pdf","url":"https://assets-eu.researchsquare.com/files/rs-8720296/v1_covered_052a64e3-f757-412f-a3ce-43c87fdab4d0.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"Ab Initio Molecular Dynamics Study of An Equiatomic Twenty-Element High Entropy Amorphous Alloy ","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"high-entropy-alloys-and-materials","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"","sideBox":"Learn more about [High Entropy Alloys \u0026 Materials](https://link.springer.com/journal/44210)","snPcode":"44210","submissionUrl":"https://submission.springernature.com/new-submission/44210/3","title":"High Entropy Alloys \u0026 Materials","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Springer Hybrid","inReviewEnabled":true,"inReviewRevisionsEnabled":false},"keywords":"Multicomponent alloys, Amorphous alloys, High-entropy alloys, Valence electron concentration, Circular metals, Ab initio molecular dynamics simulations","lastPublishedDoi":"10.21203/rs.3.rs-8720296/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-8720296/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eSustainable development of our society demands recycling of metallic scraps and wastes which in general contain a wide variety of metallic impurities. 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