First Principles Study on Cross Scale Hydrogen Induced Fracture of Stainless Steel Matrix

First Principles Study on Cross Scale Hydrogen Induced Fracture of Stainless Steel Matrix | 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 First Principles Study on Cross Scale Hydrogen Induced Fracture of Stainless Steel Matrix Yuanshuang Liu, Feng Qiu, Dingrong Qu This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7032963/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 05 Nov, 2025 Read the published version in Scientific Reports → Version 1 posted 10 You are reading this latest preprint version Abstract Hydrogen induced delayed fracture is a common form of failure in steel materials. Hydrogen embrittlement is caused by the combined effect of hydrogen and stress, resulting in a decrease in the toughness and plasticity of steel materials. The influence of hydrogen atoms on the mechanical properties of stainless steel matrix was studied using first principles method based on density functional theory, and a hydrogen embrittlement fracture mechanism of stainless steel based on cohesive force was proposed. This work found that by calculating the cohesive force at different hydrogen concentrations, it was discovered that hydrogen doping causes severe lattice distortion in the stainless steel matrix. The reason for this is that hydrogen invades the matrix and undergoes plastic deformation along the [001] crystal direction, reducing the cohesive force inside the matrix and leading to material fracture. Furthermore, it was found that cohesion mainly depends on the charge density distribution between hydrogen and surrounding metal atoms, which can enhance the strength of the matrix under certain hydrogen doping concentration conditions. This discovery provides a theoretical basis for subsequent research on hydrogen induced fracture warning technology. Physical sciences/Engineering Physical sciences/Materials science Physical sciences/Physics hydrogen DFT cohesion charge density crack Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 05 Nov, 2025 Read the published version in Scientific Reports → Version 1 posted Editorial decision: Revision requested 22 Aug, 2025 Reviews received at journal 15 Aug, 2025 Reviews received at journal 11 Aug, 2025 Reviewers agreed at journal 05 Aug, 2025 Reviewers agreed at journal 03 Aug, 2025 Reviewers invited by journal 02 Aug, 2025 Editor assigned by journal 02 Aug, 2025 Editor invited by journal 31 Jul, 2025 Submission checks completed at journal 10 Jul, 2025 First submitted to journal 10 Jul, 2025 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. 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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-7032963","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":496273720,"identity":"c01f187e-5959-4e37-a57f-8ec36005c4f7","order_by":0,"name":"Yuanshuang Liu","email":"","orcid":"","institution":"State Key Laboratory of Chemical Safety","correspondingAuthor":false,"prefix":"","firstName":"Yuanshuang","middleName":"","lastName":"Liu","suffix":""},{"id":496273724,"identity":"80bd8883-46f9-4425-835d-759f99b62ed4","order_by":1,"name":"Feng Qiu","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA5UlEQVRIiWNgGAWjYDACZgaGD2CSvYHhALFaGGeAtfAcIFYLA0yLRAKR6vmO8xg2MJRZyxvcfP7wcEHFHTn+BuaHj27g0SJ5GKTlXLrhhts5BodnnHlmLHGAzdg4B48Wg8M85g8Y2w4zArUwHOZtO5y4gYGHTZqAFsMGoBb7DTePPwBpqSdaS+KGG0A2UEuCASEtkofZChsSzqUnzzwD9AvPmWeGMw4T8Avf+cMbGz6UWdv2HT/++DNPxR15/vbmh4/xaQFHXwIbA4PCARiXGZ9ymBYGoBb5BgR3FIyCUTAKRgEKAAB1lFNaOCFzOQAAAABJRU5ErkJggg==","orcid":"","institution":"State Key Laboratory of Chemical Safety","correspondingAuthor":true,"prefix":"","firstName":"Feng","middleName":"","lastName":"Qiu","suffix":""},{"id":496273725,"identity":"c931f976-ab6c-4437-87f1-b363916ccec6","order_by":2,"name":"Dingrong Qu","email":"","orcid":"","institution":"State Key Laboratory of Chemical Safety","correspondingAuthor":false,"prefix":"","firstName":"Dingrong","middleName":"","lastName":"Qu","suffix":""}],"badges":[],"createdAt":"2025-07-03 00:08:09","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-7032963/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-7032963/v1","draftVersion":[],"editorialEvents":[{"content":"https://doi.org/10.1038/s41598-025-22581-3","type":"published","date":"2025-11-05T15:58:00+00:00"}],"editorialNote":"","failedWorkflow":false,"files":[{"id":95564105,"identity":"056805d7-e432-46e0-ad04-8b4ecceda865","added_by":"auto","created_at":"2025-11-10 16:07:54","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":613976,"visible":true,"origin":"","legend":"","description":"","filename":"manuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-7032963/v1_covered_3339f07e-90f6-471c-8bbb-dde89fca948c.pdf"}],"financialInterests":"No competing interests reported.","formattedTitle":"First Principles Study on Cross Scale Hydrogen Induced Fracture of Stainless Steel Matrix","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":"scientific-reports","isNatureJournal":false,"hasQc":true,"allowDirectSubmit":false,"externalIdentity":"scirep","sideBox":"Learn more about [Scientific Reports](http://www.nature.com/srep/)","snPcode":"","submissionUrl":"","title":"Scientific Reports","twitterHandle":"","acdcEnabled":true,"dfaEnabled":true,"editorialSystem":"stoa","reportingPortfolio":"Scientific Reports","inReviewEnabled":true,"inReviewRevisionsEnabled":true},"keywords":"hydrogen, DFT, cohesion, charge density, crack","lastPublishedDoi":"10.21203/rs.3.rs-7032963/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-7032963/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eHydrogen induced delayed fracture is a common form of failure in steel materials. 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