First-principles calculations of mechanical properties of TiZrNbTaMo series biological refractory high-entropy alloys

First-principles calculations of mechanical properties of TiZrNbTaMo series biological refractory high-entropy alloys | 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 calculations of mechanical properties of TiZrNbTaMo series biological refractory high-entropy alloys Yanan Wu, Yun Zhang, Jingshun Liu, Ze Li, Erjun Zhao This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4628516/v1 This work is licensed under a CC BY 4.0 License Status: Posted Version 1 posted You are reading this latest preprint version Abstract TiZrNbTaMo series refractory high-entropy alloys (RHEAs) exhibit significant potential in biomedical implant applications due to their outstanding mechanical properties and biocompatibility. Based on first-principles calculations combined with the virtual crystal approximation method, the influence of various element contents on the mechanical properties of TiZrNbTaMo series RHEAs has been investigated in this study. By calculating the physical parameters such as elastic properties, hardness, yield strength, and dislocation energy factor of TiZrNbTaMo RHEA with various element contents, it is found that the addition of Nb element can increase the Cauchy pressure value of the alloy, thereby improving the metallic properties of atomic bonds. Increasing the Ta and Mo content significantly boosts the Young's modulus and hardness of the alloy, while also enhancing its resistance to volume and shear deformation. And among, TiZrNbTa 0.5 Mo RHEA exhibits the largest dislocation width, lower stacking fault energy, and is more susceptible to twinning deformation than other RHEAs. However, increasing Ti and Zr content enlarges the dislocation width of the alloy, making it more prone to slip. To sum up, this study provides a theoretical reference for further investigation into the mechanical property changes of TiZrNbTaMo series RHEAs. Physical sciences/Mathematics and computing Physical sciences/Physics Full Text Additional Declarations No competing interests reported. Supplementary Files 20240624SRSupportingfile.docx Cite Share Download PDF Status: Posted Version 1 posted 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-4628516","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":329002274,"identity":"535f625e-dff7-4ebb-aa5b-72ed47930232","order_by":0,"name":"Yanan Wu","email":"","orcid":"","institution":"Inner Mongolia University of Technology","correspondingAuthor":false,"prefix":"","firstName":"Yanan","middleName":"","lastName":"Wu","suffix":""},{"id":329002275,"identity":"e5517e8e-5fc3-4d1c-b907-0c43f821ae6b","order_by":1,"name":"Yun Zhang","email":"","orcid":"","institution":"Belarusian National Technical University","correspondingAuthor":false,"prefix":"","firstName":"Yun","middleName":"","lastName":"Zhang","suffix":""},{"id":329002276,"identity":"aa913471-2a91-4889-9d39-48c114ee35c4","order_by":2,"name":"Jingshun Liu","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA1ElEQVRIiWNgGAWjYBACxmYQ0QAk2IHkBwMbOxK0MDM2MM4oSEsm0iqwFiDi+XAIzMYLmNt5D7/8ueNwHgMzc5u0jcEBZgb2w0c34HcYX5o175nDxUCHtUnnGNzhY+BJS7uBXwuPmTFj2+HEBoiWZ8wMEjxmBLUY/oRpsTA4zNhAhBbjB7wwLQxEajFj5m1LB2lptuwxSEtmI+QXw/4zxh9/tlknNrC3P7zx44+NHT/74WP4tTQwsEmAGPYHoCJs+JSDgDwwaj4QUjQKRsEoGAUjHAAA0YRE3j3Z7P0AAAAASUVORK5CYII=","orcid":"","institution":"Inner Mongolia University of Technology","correspondingAuthor":true,"prefix":"","firstName":"Jingshun","middleName":"","lastName":"Liu","suffix":""},{"id":329002277,"identity":"35be2edd-44c7-48a1-b9f0-e211209f8f93","order_by":3,"name":"Ze Li","email":"","orcid":"","institution":"Inner Mongolia University of Technology","correspondingAuthor":false,"prefix":"","firstName":"Ze","middleName":"","lastName":"Li","suffix":""},{"id":329002279,"identity":"4f567a62-987d-4fd9-bf7e-696cd9b45162","order_by":4,"name":"Erjun Zhao","email":"","orcid":"","institution":"Inner Mongolia University of Technology","correspondingAuthor":false,"prefix":"","firstName":"Erjun","middleName":"","lastName":"Zhao","suffix":""}],"badges":[],"createdAt":"2024-06-24 08:10:57","currentVersionCode":1,"declarations":"","doi":"10.21203/rs.3.rs-4628516/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-4628516/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":65820851,"identity":"d224dad7-ff93-49ec-b3e8-1ec4e11d3084","added_by":"auto","created_at":"2024-10-03 07:32:09","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":2009392,"visible":true,"origin":"","legend":"","description":"","filename":"20240624SRManuscript.pdf","url":"https://assets-eu.researchsquare.com/files/rs-4628516/v1_covered_5dc2c3e7-9054-46f5-905a-4fab037bfb5a.pdf"},{"id":60840371,"identity":"3c5c9d77-ac80-4fa7-b1fd-b64d5cb15960","added_by":"auto","created_at":"2024-07-22 17:10:33","extension":"docx","order_by":3,"title":"","display":"","copyAsset":false,"role":"supplement","size":81262,"visible":true,"origin":"","legend":"","description":"","filename":"20240624SRSupportingfile.docx","url":"https://assets-eu.researchsquare.com/files/rs-4628516/v1/7a59c52272414dda8753eeb6.docx"}],"financialInterests":"No competing interests reported.","formattedTitle":"First-principles calculations of mechanical properties of TiZrNbTaMo series biological refractory high-entropy alloys","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":false,"hideJournal":true,"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":"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":"","lastPublishedDoi":"10.21203/rs.3.rs-4628516/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-4628516/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eTiZrNbTaMo series refractory high-entropy alloys (RHEAs) exhibit significant potential in biomedical implant applications due to their outstanding mechanical properties and biocompatibility. Based on first-principles calculations combined with the virtual crystal approximation method, the influence of various element contents on the mechanical properties of TiZrNbTaMo series RHEAs has been investigated in this study. By calculating the physical parameters such as elastic properties, hardness, yield strength, and dislocation energy factor of TiZrNbTaMo RHEA with various element contents, it is found that the addition of Nb element can increase the Cauchy pressure value of the alloy, thereby improving the metallic properties of atomic bonds. Increasing the Ta and Mo content significantly boosts the Young's modulus and hardness of the alloy, while also enhancing its resistance to volume and shear deformation. And among, TiZrNbTa\u003csub\u003e0.5\u003c/sub\u003eMo RHEA exhibits the largest dislocation width, lower stacking fault energy, and is more susceptible to twinning deformation than other RHEAs. However, increasing Ti and Zr content enlarges the dislocation width of the alloy, making it more prone to slip. To sum up, this study provides a theoretical reference for further investigation into the mechanical property changes of TiZrNbTaMo series RHEAs.\u003c/p\u003e","manuscriptTitle":"First-principles calculations of mechanical properties of TiZrNbTaMo series biological refractory high-entropy alloys","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2024-07-22 17:10:28","doi":"10.21203/rs.3.rs-4628516/v1","editorialEvents":[{"type":"communityComments","content":0}],"status":"published","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}}],"origin":"","ownerIdentity":"57f85544-f255-45ae-a811-a189f938e72c","owner":[],"postedDate":"July 22nd, 2024","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[{"id":34825601,"name":"Physical sciences/Mathematics and computing"},{"id":34825602,"name":"Physical sciences/Physics"}],"tags":[],"updatedAt":"2024-10-03T07:23:54+00:00","versionOfRecord":[],"versionCreatedAt":"2024-07-22 17:10:28","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-4628516","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-4628516","identity":"rs-4628516","version":["v1"]},"buildId":"qtupq5eGEP_6zYnWcrvyt","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}