Virtual melting and cyclic transformations between amorphous Si, Si I, and Si IV in a shear band

Virtual melting and cyclic transformations between amorphous Si, Si I, and Si IV in a shear band | 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 Article Virtual melting and cyclic transformations between amorphous Si, Si I, and Si IV in a shear band Valery Levitas, Hao Chen This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4101269/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 03 Mar, 2025 Read the published version in npj Computational Materials → Version 1 posted 4 You are reading this latest preprint version Abstract Virtual melting (VM) as alternative deformation and stress relaxation mechanisms under extreme load is directly validated by molecular dynamics (MD) simulations of the simple shear of single crystal Si I at a temperature 1,383 K below the melting temperature. The shear band consisting of liquid Si is formed immediately after the shear instability while stress drops to zero. A thermodynamic criterion for VM, which depends on the ratio of the sample to shear band widths, is derived analytically and confirmed by MD simulations. With further shear, the VM immediately transforms to a mixture of lowdensity amorphous a-Si, Si I, and IV, which undergo cyclic transformations a-Si to and from Si I, a-Si to and from Si IV, and Si I to and from Si IV with volume fraction of phases mostly between 0.2 and 0.4 and non-repeatable nanostructure evolution. Such cyclic transformations produce additional important carriers for plastic deformation through transformation strain and transformation-induced plasticity due to volume change, which may occur in shear bands in various material systems but missed in experiments and simulations. Physical sciences/Materials science/Theory and computation/Atomistic models Physical sciences/Physics/Applied physics Physical sciences/Materials science/Structural materials/Mechanical properties Virtual melting Molecular dynamics Silicon Simple shear Full Text Additional Declarations (Not answered) Cite Share Download PDF Status: Published Journal Publication published 03 Mar, 2025 Read the published version in npj Computational Materials → Version 1 posted Editorial decision: Reject before peer review 22 Apr, 2024 Submission checks completed at journal 09 Apr, 2024 Editor assigned by journal 06 Apr, 2024 First submitted to journal 06 Apr, 2024 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. 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-4101269","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":293935900,"identity":"b5729f86-605b-4054-ae64-13901a6a45f3","order_by":0,"name":"Valery Levitas","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA6ElEQVRIiWNgGAWjYDACdiBOAGJ+ZoSYAX4tIJUJQD2SzUDGAYhqIrSArDE4QKwWg8PMxyQe/rCzNz7O/Pjzh5o/cgzszdsk8GthS5NISEhO3HaYzUziwDEDYwaeY2V4tUg28xgbJCQwJ5gdZjBjOMBmkNggkWNGQAv/Z6CWenvjZvbPHw78M6hvkH+DXws/Mw/jg4SEw4wbmHkMJA62GSQwSPAQ0sJm+CAh7XjijMM8ZRJn+4wN23jSii3waWFjb35w8IdNtT1///HNHyq+ycnzsx/eeAOfFiyGkKZ8FIyCUTAKRgE2AACjv0I7F6eyqAAAAABJRU5ErkJggg==","orcid":"https://orcid.org/0000-0001-8556-4419","institution":"Iowa State University","correspondingAuthor":true,"prefix":"","firstName":"Valery","middleName":"","lastName":"Levitas","suffix":""},{"id":293935901,"identity":"54945b4c-be9b-40a1-84cc-81e8db45e874","order_by":1,"name":"Hao Chen","email":"","orcid":"","institution":"School of Mechanical Engineering, Jiangsu University","correspondingAuthor":false,"prefix":"","firstName":"Hao","middleName":"","lastName":"Chen","suffix":""}],"badges":[],"createdAt":"2024-03-14 13:36:03","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-4101269/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-4101269/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1038/s41524-025-01537-1","type":"published","date":"2025-03-03T05:00:00+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":77678527,"identity":"2021ad5e-8429-4e23-8367-c239b237caf6","added_by":"auto","created_at":"2025-03-04 08:13:33","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":3662034,"visible":true,"origin":"","legend":"","description":"","filename":"virtualmeltingsubmissionnm.pdf","url":"https://assets-eu.researchsquare.com/files/rs-4101269/v1_covered_130ec241-9d4d-4855-8fc8-5bddbd1a79e4.pdf"}],"financialInterests":"(Not answered)","formattedTitle":"Virtual melting and cyclic transformations between amorphous Si, Si I, and Si IV in a shear band","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":false,"highlight":"","institution":"","isAcceptedByJournal":true,"isAuthorSuppliedPdf":true,"isDeskRejected":"","isHiddenFromSearch":false,"isInQc":false,"isInWorkflow":false,"isPdf":true,"isPdfUpToDate":true,"isWithdrawnOrRetracted":false,"journal":{"display":true,"email":"[email protected]","identity":"npj-computational-materials","isNatureJournal":false,"hasQc":false,"allowDirectSubmit":false,"externalIdentity":"npjcompumats","sideBox":"Learn more about [npj Computational Materials](http://www.nature.com/npjcompumats/)","snPcode":"41524","submissionUrl":"https://mts-npjcompumats.nature.com/","title":"npj Computational Materials","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"ejp","reportingPortfolio":"NPJ","inReviewEnabled":true,"inReviewRevisionsEnabled":true},"keywords":"Virtual melting, Molecular dynamics, Silicon, Simple shear","lastPublishedDoi":"10.21203/rs.3.rs-4101269/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-4101269/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"Virtual melting (VM) as alternative deformation and stress relaxation mechanisms under extreme load is directly validated by molecular dynamics (MD) simulations of the simple shear of single crystal Si I at a temperature 1,383 K below the melting temperature. The shear band consisting of liquid Si is formed immediately after the shear instability while stress drops to zero. A thermodynamic criterion for VM, which depends on the ratio of the sample to shear band widths, is derived analytically and confirmed by MD simulations. With further shear, the VM immediately transforms to a mixture of lowdensity amorphous a-Si, Si I, and IV, which undergo cyclic transformations a-Si to and from Si I, a-Si to and from Si IV, and Si I to and from Si IV with volume fraction of phases mostly between 0.2 and 0.4 and non-repeatable nanostructure evolution. Such cyclic transformations produce additional important carriers for plastic deformation through transformation strain and transformation-induced plasticity due to volume change, which may occur in shear bands in various material systems but missed in experiments and simulations.","manuscriptTitle":"Virtual melting and cyclic transformations between amorphous Si, Si I, and Si IV in a shear band","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2024-06-21 06:23:40","doi":"10.21203/rs.3.rs-4101269/v1","editorialEvents":[{"type":"communityComments","content":0},{"type":"decision","content":"Reject before peer review","date":"2024-04-22T07:56:40+00:00","index":"","fulltext":""},{"type":"checksComplete","content":"","date":"2024-04-09T07:41:08+00:00","index":"","fulltext":""},{"type":"editorAssigned","content":"","date":"2024-04-06T07:31:39+00:00","index":"","fulltext":""},{"type":"submitted","content":"npj Computational Materials","date":"2024-04-06T07:31:38+00:00","index":"","fulltext":""}],"status":"published","journal":{"display":true,"email":"[email protected]","identity":"npj-computational-materials","isNatureJournal":false,"hasQc":false,"allowDirectSubmit":false,"externalIdentity":"npjcompumats","sideBox":"Learn more about [npj Computational Materials](http://www.nature.com/npjcompumats/)","snPcode":"41524","submissionUrl":"https://mts-npjcompumats.nature.com/","title":"npj Computational Materials","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"ejp","reportingPortfolio":"NPJ","inReviewEnabled":true,"inReviewRevisionsEnabled":true}}],"origin":"","ownerIdentity":"014a4358-e4ee-4b55-b57f-c65cb384c16a","owner":[],"postedDate":"June 21st, 2024","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"published-in-journal","subjectAreas":[{"id":30977752,"name":"Physical sciences/Materials science/Theory and computation/Atomistic models"},{"id":30977753,"name":"Physical sciences/Physics/Applied physics"},{"id":30977754,"name":"Physical sciences/Materials science/Structural materials/Mechanical properties"}],"tags":[],"updatedAt":"2025-03-04T08:13:26+00:00","versionOfRecord":{"articleIdentity":"rs-4101269","link":"https://doi.org/10.1038/s41524-025-01537-1","journal":{"identity":"npj-computational-materials","isVorOnly":false,"title":"npj Computational Materials"},"publishedOn":"2025-03-03 05:00:00","publishedOnDateReadable":"March 3rd, 2025"},"versionCreatedAt":"2024-06-21 06:23:40","video":"","vorDoi":"10.1038/s41524-025-01537-1","vorDoiUrl":"https://doi.org/10.1038/s41524-025-01537-1","workflowStages":[]},"version":"v1","identity":"rs-4101269","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-4101269","identity":"rs-4101269","version":["v1"]},"buildId":"qtupq5eGEP_6zYnWcrvyt","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}