Effect of bismuth on the microstructural evolution and properties of Single-Crystal Fe during rolling: a molecular dynamics study

Effect of bismuth on the microstructural evolution and properties of Single-Crystal Fe during rolling: 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 Effect of bismuth on the microstructural evolution and properties of Single-Crystal Fe during rolling: a molecular dynamics study Menghui Liu, Fazhan Wang, Yuan Fan, Pan Li, Guangyuan Li, Zhan wen Chen, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-5066066/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 18 Dec, 2024 Read the published version in Journal of Molecular Modeling → Version 1 posted 4 You are reading this latest preprint version Abstract The rolling process is a technique that can improve the performance and surface roughness of workpieces, possessing unique economic value. Therefore, optimizing the rolling process parameters is crucial for workpiece performance. This article employs molecular dynamics simulation to investigate the influence of bismuth nanoparticles on the rolling process of single crystal iron. In addition to studying the presence of nanoparticles, the effects of different rolling depths are also considered. The results indicate that the presence of nano-Bi particles affects the variation of rolling force, stress distribution, and generation of dislocations during nano-rolling. During the rolling process, the deformation of Bi particles themselves leads to a decrease in rolling force in the inclusion region and the overall Von_Mises stress of the workpiece. The existence of Bi nanoparticles impedes the generation and movement of dislocations, resulting in the strengthening of the workpiece in the Bi particle region. BCC defect analysis (BDA) reveals dislocations, twinning, and vacancy defects in the workpiece. With the increase of rolling depth, the total rolling force, friction coefficient, and Von_Mises stress gradually increase. However, in the region affected by nano-Bi particles, the change in the direction of Bi particle structure with increasing rolling depth leads to an increase or decrease in normal rolling force, tangential friction force, and friction coefficient. This study contributes to understanding the role of Bi nanoparticles in machinable steel from a nanoscale perspective. MD simulations Nano-Rolling Free-cutting alloy Bi nanoparticles Cutting properties Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 18 Dec, 2024 Read the published version in Journal of Molecular Modeling → Version 1 posted Editorial decision: Revision requested 13 Sep, 2024 Editor assigned by journal 13 Sep, 2024 Submission checks completed at journal 13 Sep, 2024 First submitted to journal 10 Sep, 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-5066066","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":353710230,"identity":"cd1e20e1-717e-4446-a7cd-3a64a2952397","order_by":0,"name":"Menghui Liu","email":"","orcid":"","institution":"Xi'an University of Architecture and Technology","correspondingAuthor":false,"prefix":"","firstName":"Menghui","middleName":"","lastName":"Liu","suffix":""},{"id":353710231,"identity":"897b9956-b4d1-41fe-9d73-a47029a6e2ea","order_by":1,"name":"Fazhan 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Therefore, optimizing the rolling process parameters is crucial for workpiece performance. This article employs molecular dynamics simulation to investigate the influence of bismuth nanoparticles on the rolling process of single crystal iron. In addition to studying the presence of nanoparticles, the effects of different rolling depths are also considered. The results indicate that the presence of nano-Bi particles affects the variation of rolling force, stress distribution, and generation of dislocations during nano-rolling. During the rolling process, the deformation of Bi particles themselves leads to a decrease in rolling force in the inclusion region and the overall Von_Mises stress of the workpiece. The existence of Bi nanoparticles impedes the generation and movement of dislocations, resulting in the strengthening of the workpiece in the Bi particle region. BCC defect analysis (BDA) reveals dislocations, twinning, and vacancy defects in the workpiece. 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