Modeling of Deformation Twinning in BCC Metals via Quantum Annealing

Modeling of Deformation Twinning in BCC Metals via Quantum Annealing | 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 Modeling of Deformation Twinning in BCC Metals via Quantum Annealing Lara Caroline Pereira dos Santos, Antje Dollmann, Christian Greiner, and 3 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8383878/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 26 Mar, 2026 Read the published version in Discover Materials → Version 1 posted 10 You are reading this latest preprint version Abstract The accurate prediction of microstructures under mechanical stresses is crucial for understanding materials behavior, especially in body-centered cubic (bcc) metals where the deformation phenomena remain elusive. In this work, we introduce a continuum framework, linked to crystallographic considerations and atomistic simulations, to model deformation twinning in bcc systems using quantum annealing.This requires formulation of the problem in terms of the global minimization of an Ising Hamiltonian, with coefficients reflecting the elastic interactions between discretization domains. We validate the approach against atomistic simulations for small systems and demonstrate its scalability to larger, polycrystalline specimens, where atomistic methods become prohibitive due to high computational costs, outputting qualitatively similar pictures as experiments. The scale-bridging, quantum annealing based model provides an efficient and novel computational framework for determining equilibrium microstructures in single crystals and polycrystals under mechanical stresses, with emphasis on systems where twinning is a dominant deformation mechanism. Full Text Additional Declarations No competing interests reported. Supplementary Files supplemental.pdf Cite Share Download PDF Status: Published Journal Publication published 26 Mar, 2026 Read the published version in Discover Materials → Version 1 posted Editorial decision: Revision requested 09 Jan, 2026 Reviews received at journal 09 Jan, 2026 Reviews received at journal 08 Jan, 2026 Reviewers agreed at journal 23 Dec, 2025 Reviewers agreed at journal 23 Dec, 2025 Reviewers invited by journal 23 Dec, 2025 Editor invited by journal 22 Dec, 2025 Editor assigned by journal 20 Dec, 2025 Submission checks completed at journal 20 Dec, 2025 First submitted to journal 20 Dec, 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. 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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-8383878","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":564654070,"identity":"efbc814e-77a5-443b-8d6a-5d5935ac7c2d","order_by":0,"name":"Lara Caroline Pereira dos Santos","email":"","orcid":"","institution":"Forschungszentrum Jülich","correspondingAuthor":false,"prefix":"","firstName":"Lara","middleName":"Caroline Pereira dos","lastName":"Santos","suffix":""},{"id":564654071,"identity":"9687b9c2-9a4c-4896-a410-2f8e9bb5897f","order_by":1,"name":"Antje Dollmann","email":"","orcid":"","institution":"Karlsruhe Institute of 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In this work, we introduce a continuum framework, linked to crystallographic considerations and atomistic simulations, to model deformation twinning in bcc systems using quantum annealing.This requires formulation of the problem in terms of the global minimization of an Ising Hamiltonian, with coefficients reflecting the elastic interactions between discretization domains. We validate the approach against atomistic simulations for small systems and demonstrate its scalability to larger, polycrystalline specimens, where atomistic methods become prohibitive due to high computational costs, outputting qualitatively similar pictures as experiments. 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