Boron-assisted synthesis of compositionally complex amorphous oxides via short-range-order-constrained generative design

Boron-assisted synthesis of compositionally complex amorphous oxides via short-range-order-constrained generative design | 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 Boron-assisted synthesis of compositionally complex amorphous oxides via short-range-order-constrained generative design Wan-Lu Li, Honglin Li, Chuhao Liu, Yongfeng Guo, Xiaoshan Luo, and 21 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-8607130/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 Engineering short-range atomic order in amorphous materials offers a promising yet scarcely explored route to high-performance materials. Here, we establish a boron-assisted amorphization strategy using ApolloX, a theory-guided, short-range-order–constrained generative framework that enables the synthesis of multielement materials with tunable boron content and yields FeCoNiMoBOx compositions with promising oxygen evolution reaction (OER) activity. In particular, ApolloX identifies an ensemble of candidate low-energy amorphous configurations for the FeCoNiMoBOx family across systematically varied boron contents. Ab initio molecular dynamics simulations based on these configurations reveal that increasing boron content slows atomic diffusion and suppresses crystallization, with the stabilization of BO3-centered motifs identified as a critical structural descriptor that governs the amorphization propensity. Guided by these predictions, we first synthesize three representative FeCoNiMoBOx compositions with distinct boron contents within the theoretically identified composition window and perform synchrotron-based scattering and electron microscopy to verify compositional fidelity, structural homogeneity, and the targeted structural features, thereby experimentally validating our boron-assisted synthesis strategy. Building on this validation, we further extend the approach to abroader library of multimetal BOx amorphous compositions with diverse metal combinations and boron loadings, confirming the generality and transferability of the proposed method. Overall, these results demonstrate that this boron-assisted amorphization strategy provides a practical means to rationally design compositionally complex amorphous materials with tunable and potentially improved performance. Physical sciences/Chemistry/Theoretical chemistry/Computational chemistry Physical sciences/Chemistry/Energy Full Text Additional Declarations There is NO Competing Interest. Supplementary Files SI.pdf Supplementary Materials 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. 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-8607130","acceptedTermsAndConditions":true,"allowDirectSubmit":true,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":581992417,"identity":"53d0c0cd-78ce-4eeb-b54e-ce5fdb81692b","order_by":0,"name":"Wan-Lu 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Here, we establish a boron-assisted amorphization strategy using ApolloX, a theory-guided, short-range-order–constrained generative framework that enables the synthesis of multielement materials with tunable boron content and yields FeCoNiMoBOx compositions with promising oxygen evolution reaction (OER) activity. In particular, ApolloX identifies an ensemble of candidate low-energy amorphous configurations for the FeCoNiMoBOx family across systematically varied boron contents. Ab initio molecular dynamics simulations based on these configurations reveal that increasing boron content slows atomic diffusion and suppresses crystallization, with the stabilization of BO3-centered motifs identified as a critical structural descriptor that governs the amorphization propensity. 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