Elastic Properties of TiS 2 Material at High Pressure, Using Pseudo-Potentials Technique

Elastic Properties of TiS 2 Material at High Pressure, Using Pseudo-Potentials Technique | 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 Elastic Properties of TiS 2 Material at High Pressure, Using Pseudo-Potentials Technique Ibtissam Guesmi, Siham Malki, Zakariae Darhi, Mohammed Amine Bouammali, and 2 more This is a preprint; it has not been peer reviewed by a journal. https://doi.org/ 10.21203/rs.3.rs-4578350/v1 This work is licensed under a CC BY 4.0 License Status: Published Journal Publication published 08 Nov, 2024 Read the published version in Theoretical Chemistry Accounts → Version 1 posted 9 You are reading this latest preprint version Abstract Our study investigates the effect of pressure within the range of 0 to 20 GPa on elastic properties of titanium disulfide (TiS 2 ) using density-functional theory (DFT), plane waves (PW), and pseudopotentials (PP) techniques within the framework of the Generalized Gradient Approximation (GGA). Our primary objective is to unveil the anisotropic nature of TiS 2 's elastic properties by scrutinizing the spatial variations in key parameters, including shear modulus (G), bulk modulus (B), Young's modulus (E), hardness (H), and Debye temperature (Ɵ D ), under variable pressure conditions. The elastic properties of TiS 2 exhibit a significant degree of anisotropy due to its hexagonal crystal structure, where the arrangement of atoms results in variable mechanical responses along the crystallographic axes. However, this anisotropy tends to decrease progressively with increasing pressure. These results not only deepen our understanding of TiS 2 's mechanical behavior but also open avenues for potential applications in diverse technological domains such as flexible electronics, optoelectronics and the energy industry. Density Functional Theory (DFT) Quantum ESPRESSO Titanium disulfide (TiS2) Elastic properties High pressure Full Text Additional Declarations No competing interests reported. Cite Share Download PDF Status: Published Journal Publication published 08 Nov, 2024 Read the published version in Theoretical Chemistry Accounts → Version 1 posted Editorial decision: Revision requested 08 Jul, 2024 Reviews received at journal 08 Jul, 2024 Reviews received at journal 03 Jul, 2024 Reviewers agreed at journal 17 Jun, 2024 Reviewers agreed at journal 17 Jun, 2024 Reviewers invited by journal 15 Jun, 2024 Editor assigned by journal 15 Jun, 2024 Submission checks completed at journal 15 Jun, 2024 First submitted to journal 13 Jun, 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. 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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-4578350","acceptedTermsAndConditions":true,"allowDirectSubmit":false,"archivedVersions":[],"articleType":"Research Article","associatedPublications":[],"authors":[{"id":319965453,"identity":"1975ec48-ff13-40ed-b1ce-6f7469403629","order_by":0,"name":"Ibtissam 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