Exploring the structural, elastic, electronic and thermal properties of Ti-Al-Me (Me=Cu, Fe and Ni) alloys by first-principles studies

Exploring the structural, elastic, electronic and thermal properties of Ti-Al-Me (Me=Cu, Fe and Ni) alloys by first-principles studies | 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 Exploring the structural, elastic, electronic and thermal properties of Ti-Al-Me (Me=Cu, Fe and Ni) alloys by first-principles studies Yulai Song, Yiming Li, Zheng Zhang, Xiaolin Zhao, Jiaxin Tang, and 1 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-5153046/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 28 Dec, 2024 Read the published version in Scientific Reports → Version 1 posted 10 You are reading this latest preprint version Abstract The structural, elastic, electronic, and thermal properties of Ti-Al-Me (Me=Cu, Fe and Ni) alloys (TAMs) with the face-centered cubic phase were investigated using plane-wave pseudo potential method which is implemented in CASTEP code in the framework of density functional theory. The stability of the structure was confirmed from energetic, mechanical and phonon dynamic perspectives. Based on the calculated elastic constants combined with empirical and semi-empirical formulas, physical properties including ductility/brittleness, hardness and anisotropy of each phase was calculated. Moreover, thermodynamic information such as entropy, enthalpy, free energy, heat capacity and heat transfer coefficient were calculated. The results showed that TiAlFe2 had the highest thermal conductivity coefficient, and the heat capacities of all phases gradually approached the Dulong-Petit limit at high temperatures, while they conformed to the Debye T3 temperature law at low temperatures. Furthermore, the electronic structure calculation results indicate that all compounds are metallic and the d orbital of each atom plays an important role in the hybridization process. These calculation results are of great practical importance for understanding the basic physical and chemical properties of TAMs, clarifying their application and making sensible material selection. Physical sciences/Materials science Physical sciences/Materials science/Condensed matter physics Physical sciences/Materials science/Theory and computation Elastic properties Ti alloys first-principles studies hardness structure Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 28 Dec, 2024 Read the published version in Scientific Reports → Version 1 posted Editorial decision: Revision requested 18 Nov, 2024 Reviews received at journal 22 Oct, 2024 Reviews received at journal 17 Oct, 2024 Reviewers agreed at journal 12 Oct, 2024 Reviewers agreed at journal 12 Oct, 2024 Reviewers invited by journal 12 Oct, 2024 Editor assigned by journal 12 Oct, 2024 Editor invited by journal 11 Oct, 2024 Submission checks completed at journal 10 Oct, 2024 First submitted to journal 25 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. 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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-5153046","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Article","associatedPublications":[],"authors":[{"id":379233843,"identity":"8e64418f-3d86-4260-8662-bcc8c51d64dd","order_by":0,"name":"Yulai 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