Molecular Dynamics Simulations of Au-Pt Alloy Nanowires: Effects of Strain Rate, Temperature, and Composition

Molecular Dynamics Simulations of Au-Pt Alloy Nanowires: Effects of Strain Rate, Temperature, and Composition | 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 Molecular Dynamics Simulations of Au-Pt Alloy Nanowires: Effects of Strain Rate, Temperature, and Composition Souvik Guha, Sirshendu Guha This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4994703/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 The mechanical properties exhibited by nanostructures of a metal alloy are significantly different from those exhibited by the same alloy in the bulk state. Molecular dynamics is a powerful simulation method to analyze the properties of metal alloy nanostructures. In this work, yield stress, elastic modulus, and modulus of resilience of Au-Pt alloy nanowires are studied using molecular dynamics, and how the temperature, the alloy composition, and the strain rate at which the nanowires are subjected to tension affect these properties have been analyzed. Results demonstrate that yield stress, elastic modulus, yield strain, and resilience modulus, deteriorate with temperature irrespective of applied strain rates of 0.0002 ps -1 and 0.02 ps -1 . At low strain rates, the deformation mechanism involves cyclical yielding and recrystallization, whereas higher strain rates cause amorphization of the crystal structure. Increased strain rate causes higher yield stress, higher modulus of resilience, and lower modulus of elasticity. It is found that alloy nanowires with higher Au concentrations generally show a reduction in all mechanical properties. We observed that Au 75 Pt 25, and Au 50 Pt 50 nanowires yield just after commencement of elongation at 600K. Simulation results indicate that the absolute value of the potential energy of pure Au after conjugate-gradient minimization and thermal equilibration at 300K is the lowest whereas the absolute value of the potential energy of pure Pt is the highest at the same conditions. The simulation also shows that as the percentage of Pt increases in Au-Pt alloys, the absolute value of potential energy increases at the same conditions. Nanoscience Au-Pt alloy nanowires Molecular dynamics Mechanical properties of nanowires Full Text Additional Declarations The authors declare no competing interests. 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. 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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-4994703","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":346618192,"identity":"b4222487-cc48-427b-aa15-e60b122ab986","order_by":0,"name":"Souvik Guha","email":"data:image/png;base64,iVBORw0KGgoAAAANSUhEUgAAAZAAAAAyAQMAAABI0h/eAAAABlBMVEX///8AAABVwtN+AAAACXBIWXMAAA7EAAAOxAGVKw4bAAAA4klEQVRIiWNgGAWjYHACNgYGAxs5fvYGINvAglgtBWnGkj0HQFokiNXy4XCiwY0EEIcILfL9a8we/DA4nCA58/nVDT8KJBj427sT8GoxuPHG3LDHID2PXzqn7GYP0GESZ85uwK9F4oyZBI+BdbHk7Jy0GzxALQYSufi1yM84Yyb5x4A5ccPNM2k3/xCjheF8j5k0j4Fz4oYb7MduE2WLwQ22MmkZA1Ag57DdljGQ4CHoF/n+w9sk3/wBReXxZzfBjPZeAg6TSICxeAzAJH7lIMB/AMZif0BY9SgYBaNgFIxIAADTIUgtwSTfFAAAAABJRU5ErkJggg==","orcid":"https://orcid.org/0009-0009-2536-0073","institution":"Indian Institute of Technology Kharagpur, Kharagpur-721302, India","correspondingAuthor":true,"prefix":"","firstName":"Souvik","middleName":"","lastName":"Guha","suffix":""},{"id":346618193,"identity":"3781e2dc-3ff4-47b3-b0fe-405832801e5c","order_by":1,"name":"Sirshendu Guha","email":"","orcid":"https://orcid.org/0000-0002-2825-7874","institution":"Engineers India Limited, New Delhi-110066, India","correspondingAuthor":false,"prefix":"","firstName":"Sirshendu","middleName":"","lastName":"Guha","suffix":""}],"badges":[],"createdAt":"2024-08-29 05:05:01","currentVersionCode":1,"declarations":{"humanSubjects":false,"vertebrateSubjects":false,"conflictsOfInterestStatement":false,"humanSubjectEthicalGuidelines":false,"humanSubjectConsent":false,"humanSubjectClinicalTrial":false,"humanSubjectCaseReport":false,"vertebrateSubjectEthicalGuidelines":false},"doi":"10.21203/rs.3.rs-4994703/v1","doiUrl":"https://doi.org/10.21203/rs.3.rs-4994703/v1","draftVersion":[],"editorialEvents":[],"editorialNote":"","failedWorkflow":false,"files":[{"id":63590325,"identity":"ea8b3fff-f217-4b4d-bcb1-3ee90d6c4cfc","added_by":"auto","created_at":"2024-08-30 02:52:43","extension":"pdf","order_by":1,"title":"","display":"","copyAsset":false,"role":"manuscript-pdf","size":1382183,"visible":true,"origin":"","legend":"","description":"","filename":"ResearchSquarePreprint.pdf","url":"https://assets-eu.researchsquare.com/files/rs-4994703/v1_covered_0d7edb52-7e33-4dfc-a998-9eddb67b919f.pdf"}],"financialInterests":"The authors declare no competing interests.","formattedTitle":"\u003cp\u003eMolecular Dynamics Simulations of Au-Pt Alloy Nanowires:\u003c/p\u003e\n\u003cp\u003eEffects of Strain Rate, Temperature, and Composition\u003c/p\u003e","fulltext":[],"fulltextSource":"","fullText":"","funders":[],"hasAdminPriorityOnWorkflow":false,"hasManuscriptDocX":false,"hasOptedInToPreprint":true,"hasPassedJournalQc":"","hasAnyPriority":true,"hideJournal":true,"highlight":"","institution":"Indian Institute of Technology Kharagpur","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":"Au-Pt alloy nanowires, Molecular dynamics, Mechanical properties of nanowires","lastPublishedDoi":"10.21203/rs.3.rs-4994703/v1","lastPublishedDoiUrl":"https://doi.org/10.21203/rs.3.rs-4994703/v1","license":{"name":"CC BY 4.0","url":"https://creativecommons.org/licenses/by/4.0/"},"manuscriptAbstract":"\u003cp\u003eThe mechanical properties exhibited by nanostructures of a metal alloy are significantly different from those exhibited by the same alloy in the bulk state. Molecular dynamics is a powerful simulation method to analyze the properties of metal alloy nanostructures. In this work, yield stress, elastic modulus, and modulus of resilience of Au-Pt alloy nanowires are studied using molecular dynamics, and how the temperature, the alloy composition, and the strain rate at which the nanowires are subjected to tension affect these properties have been analyzed. Results demonstrate that yield stress, elastic modulus, yield strain, and resilience modulus, deteriorate with temperature irrespective of applied strain rates of 0.0002 ps\u003csup\u003e-1\u003c/sup\u003e and 0.02 ps\u003csup\u003e-1\u003c/sup\u003e. At low strain rates, the deformation mechanism involves cyclical yielding and recrystallization, whereas higher strain rates cause amorphization of the crystal structure. Increased strain rate causes higher yield stress, higher modulus of resilience, and lower modulus of elasticity. It is found that alloy nanowires with higher Au concentrations generally show a reduction in all mechanical properties. We observed that Au\u003csub\u003e75\u003c/sub\u003ePt\u003csub\u003e25,\u003c/sub\u003e and Au\u003csub\u003e50\u003c/sub\u003ePt\u003csub\u003e50\u003c/sub\u003e nanowires yield just after commencement of elongation at 600K. Simulation results indicate that the absolute value of the potential energy of pure Au after conjugate-gradient minimization and thermal equilibration at 300K is the lowest whereas the absolute value of the potential energy of pure Pt is the highest at the same conditions. The simulation also shows that as the percentage of Pt increases in Au-Pt alloys, the absolute value of potential energy increases at the same conditions.\u003c/p\u003e \u003cp\u003e \u003c/p\u003e","manuscriptTitle":"Molecular Dynamics Simulations of Au-Pt Alloy Nanowires:\nEffects of Strain Rate, Temperature, and Composition","msid":"","msnumber":"","nonDraftVersions":[{"code":1,"date":"2024-08-30 02:44:35","doi":"10.21203/rs.3.rs-4994703/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":"17ffe57e-df72-4507-a1a8-d5c7e0ef85ca","owner":[],"postedDate":"August 30th, 2024","published":true,"recentEditorialEvents":[],"rejectedJournal":[],"revision":"","amendment":"","status":"posted","subjectAreas":[{"id":36756093,"name":"Nanoscience"}],"tags":[],"updatedAt":"2024-08-30T02:44:35+00:00","versionOfRecord":[],"versionCreatedAt":"2024-08-30 02:44:35","video":"","vorDoi":"","vorDoiUrl":"","workflowStages":[]},"version":"v1","identity":"rs-4994703","journalConfig":"researchsquare"},"__N_SSP":true},"page":"/article/[identity]/[[...version]]","query":{"redirect":"/article/rs-4994703","identity":"rs-4994703","version":["v1"]},"buildId":"qtupq5eGEP_6zYnWcrvyt","isFallback":false,"isExperimentalCompile":false,"dynamicIds":[84888],"gssp":true,"scriptLoader":[]}