Topological pathway from fivefold symmetry to fourfold symmetry hidden in Body-Centered Cubic crystal forming

Topological pathway from fivefold symmetry to fourfold symmetry hidden in Body-Centered Cubic crystal forming | 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 Topological pathway from fivefold symmetry to fourfold symmetry hidden in Body-Centered Cubic crystal forming Gang Sun, Huixia Lei, Ruixuan Chen, Zhenwei Wu, Huaze Shen This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-7882304/v1 This work is licensed under a CC BY 4.0 License Status: Under Review Version 1 posted You are reading this latest preprint version Abstract Fivefold symmetry structures, like icosahedra, are frequently observed in liquid states, notably in metallic liquids and glasses. Their influence on the crystallization process has been a subject of longstanding debate. Despite extensive experimental and theoretical investigations into the role of fivefold symmetries, the detailed topological evolution pathways during the early stages of nucleation remain poorly understood. In this study, we employ comprehensive global and local structural analyses utilizing the Topological Cluster Classification method to elucidate these pathways. Our results reveal a significant presence of pentagonal bipyramids (PB), siamese dodecahedra (SD), as well as siamese tetradecahedron (ST) and siamese pentagonal pyramid clusters (SDP) within the liquid phase. Notably, the fivefold-symmetric PB cluster, as a subunit of the ICO configuration, appears to hinder crystal nucleation but likely transforms into the SD structure during initial liquid ordering. These intermediate entities (PB, SD, ST, SDP) progressively evolve into octahedral structures with fourfold symmetry, which seamlessly integrate into the body-centered cubic lattice. We elucidate the atomic-level structural evolution pathway from locally abundant fivefold symmetries to the formation of BCC crystal structures in iron. These findings deepen our understanding of microscopic crystallization mechanisms and offer valuable insights for the design and control of material crystallization processes. Physical sciences/Physics/Statistical physics, thermodynamics and nonlinear dynamics/Phase transitions and critical phenomena Physical sciences/Materials science/Theory and computation/Atomistic models fivefold symmetry icosahedra crystallization pathway nucleation Full Text Additional Declarations There is NO Competing Interest. Cite Share Download PDF Status: Under Review 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. 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-7882304","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":538149638,"identity":"9a8cd1f8-13a6-4945-a437-a5d4b2f5e56a","order_by":0,"name":"Gang 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Their influence on the crystallization process has been a subject of longstanding debate. Despite extensive experimental and theoretical investigations into the role of fivefold symmetries, the detailed topological evolution pathways during the early stages of nucleation remain poorly understood. In this study, we employ comprehensive global and local structural analyses utilizing the Topological Cluster Classification method to elucidate these pathways. Our results reveal a significant presence of pentagonal bipyramids (PB), siamese dodecahedra (SD), as well as siamese tetradecahedron (ST) and siamese pentagonal pyramid clusters (SDP) within the liquid phase. Notably, the fivefold-symmetric PB cluster, as a subunit of the ICO configuration, appears to hinder crystal nucleation but likely transforms into the SD structure during initial liquid ordering. 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