Room temperature hydrostatic isothermal compression of aluminum from 0-50 GPa: a molecular dynamics study

Room temperature hydrostatic isothermal compression of aluminum from 0-50 GPa: a molecular dynamics study | 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 Room temperature hydrostatic isothermal compression of aluminum from 0-50 GPa: a molecular dynamics study Mariel Montano This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-9493398/v5 This work is licensed under a CC BY 4.0 License Status: Posted Version 5 posted You are reading this latest preprint version Show more versions Abstract Aluminum is an abundant metal that can be used in different applications from power transmission to aerospace applications. In this study, molecular dynamics simulation of room temperature hydrostatic isothermal compression of aluminum from 0 to 50 GPa at different scales was conducted to see if there’s a transformation occurring under these conditions. The cell volume versus pressure plot showed a discontinuity at around 23-25 GPa, with subsequent decrease in slope. The same can be observed with the lattice edge lengths a, b, and c versus pressure plot. Moreover, the lattice edge lengths a, b, and c suggested no change in symmetry. Size-dependence was also investigated, and for this study, the transformation showed for all sizes investigated, within nanoscale. The phase transformation was further assessed in terms of its reversibility, and upon decompression, it is found reversible, but occurs at a lower pressure, 17 GPa. This suggests the possibility of reversible isosymmetric phase transformation of aluminum face-centered cubic structure, particularly, to a less compressible phase. Noteworthy, the bulk modulus approximately increased to 1,500 GPa from 122 GPa. Further characterization was performed in terms of its radiation damage. It was found that at box dimension 5, 12% defects were formed while box dimension 10 resulted to 6% defects. From this, it is hypothesized that by box dimension 30, still in nanoscale, 0.3% defects would be reached. This study contributes to the development of aluminum materials with controlled structure and properties under and for extreme environments. Materials Theory and Modeling aluminum room temperature high pressure hydrostatic compression molecular dynamics nanoscale bulk modulus radiation damage Full Text Additional Declarations The authors declare no competing interests. Cite Share Download PDF Status: Posted Version 5 posted You are reading this latest preprint version Show more versions 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. Our growing team is made up of researchers and industry professionals working together to solve the most critical problems facing scientific publishing. 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-9493398","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":635720711,"identity":"46e6e754-9b85-4247-845f-6d90df75e897","order_by":0,"name":"Mariel Montano","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAABFUlEQVRIiWNgGAWjYJCCAwwFUBbjH4l6fhAjoQCPerAWAyDJBtLSYJMg2QDSYkDIHoSWtASDAzARHEC3/ezDAx8MtsmZyzc/e/Bxx+E84/OrEz88MGCQ5xc7gFWL2Zl0g4MzDG4bW7axmRvOPHO42OzG280SQIcZzpydgF3LgTSGwzwGtxM3HGMwk+ZhO8y47cbZDSAtCQa3cWg5/4zh8B+wFvZvYC2bZ5zd/AOvlhtAWxjAWnjMpHnb0hI38Pduw2/LjWcMB3uAfjE4llMmOeOMjbHEDd5tFgkGErj9cj6N+cOPittyBoePb5P4UCEhx99/dvPNHxU28vzS2LVgARJglRLEKgcB/gOkqB4Fo2AUjIIRAAApLmfz6H8JuQAAAABJRU5ErkJggg==","orcid":"","institution":"Independent Researcher","correspondingAuthor":true,"prefix":"","firstName":"Mariel","middleName":"","lastName":"Montano","suffix":""}],"badges":[],"createdAt":"2026-04-22 08:52:48","currentVersionCode":5,"declarations":{"humanSubjects":false,"vertebrateSubjects":false,"conflictsOfInterestStatement":false,"humanSubjectEthicalGuidelines":false,"humanSubjectConsent":false,"humanSubjectClinicalTrial":false,"humanSubjectCaseReport":false,"vertebrateSubjectEthicalGuidelines":false},"doi":"10.21203/rs.3.rs-9493398/v5","doiUrl":"https://doi.org/10.21203/rs.3.rs-9493398/v5","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":109204798,"identity":"5040dfdf-16df-42d9-8379-e4fa189beb24","added_by":"auto","created_at":"2026-05-13 15:02:18","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":236475,"visible":true,"origin":"","legend":"","description":"","filename":"MarielMontanov5.pdf","url":"https://assets-eu.researchsquare.com/files/rs-9493398/v5_covered_cd507176-4740-4975-bf1d-0fa6df0afa0d.pdf"}],"financialInterests":"The authors declare no competing interests.","formattedTitle":"Room temperature hydrostatic isothermal compression of aluminum from 0-50 GPa: a molecular dynamics study","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":true,"hideJournal":true,"highlight":"","institution":"Independent Researcher","isAcceptedByJournal":false,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"researchsquare","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":true,"externalIdentity":"","sideBox":"","snPcode":"","submissionUrl":"/submission","title":"Research Square","twitterHandle":"researchsquare","acdcEnabled":true,"dfaEnabled":false,"editorialSystem":"","reportingPortfolio":"","inReviewEnabled":false,"inReviewRevisionsEnabled":true},"keywords":"aluminum, room temperature, high pressure, hydrostatic compression, molecular dynamics, nanoscale, bulk modulus, radiation damage","lastPublishedDoi":"10.21203/rs.3.rs-9493398/v5","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-9493398/v5","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eAluminum is an abundant metal that can be used in different applications from power transmission to aerospace applications. In this study, molecular dynamics simulation of room temperature hydrostatic isothermal compression of aluminum from 0 to 50 GPa at different scales was conducted to see if there’s a transformation occurring under these conditions. The cell volume versus pressure plot showed a discontinuity at around 23-25 GPa, with subsequent decrease in slope. The same can be observed with the lattice edge lengths a, b, and c versus pressure plot. Moreover, the lattice edge lengths a, b, and c suggested no change in symmetry. Size-dependence was also investigated, and for this study, the transformation showed for all sizes investigated, within nanoscale. The phase transformation was further assessed in terms of its reversibility, and upon decompression, it is found reversible, but occurs at a lower pressure, 17 GPa. This suggests the possibility of reversible isosymmetric phase transformation of aluminum face-centered cubic structure, particularly, to a less compressible phase. 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