Ab initio calculations of thermomechanical properties and electronic structure of vitreloy Zr41.2Ti13.8Cu12.5Ni10Be22.5

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dc.authoridHunca, Batu/0000-0001-5567-6540
dc.authoridSakidja, Ridwan/0000-0002-6468-2376
dc.authorwosidHunca, Batu/JJD-6535-2023
dc.authorwosidChing, Wai-Yim/B-4686-2009
dc.authorwosidSakidja, Ridwan/M-3014-2017
dc.contributor.authorHunca, Batu
dc.contributor.authorDharmawardhana, Chamila
dc.contributor.authorSakidja, Ridwan
dc.contributor.authorChing, Wai-Yim
dc.date.accessioned2024-06-12T11:17:45Z
dc.date.available2024-06-12T11:17:45Z
dc.date.issued2016
dc.departmentTrakya Üniversitesien_US
dc.description.abstractThe thermomechanical properties and electronic structure of vitreloy (Zr41.2Ti13.8Cu12.5Ni10Be22.5) are investigated using accurate ab initio molecular dynamic (AIMD) simulations and ab initio calculations. The structure of the model with 512 atoms is validated by comparison to the experimental data with calculated thermomechanical properties in good agreement with the existing measurements. Detailed calculation of the electronic structure and bonding at the density functional level is obtained. It is revealed that the traditional definition of bond length in metallic glasses has a limited interpretation, and any theory based on geometrical consideration of their values for discussion on the structural units in metallic glasses has similarly limited applications. On the other hand, we advocate the use of a quantum mechanical based metric, the total bond order density (TBOD), and their partial components or PBOD as valuable parameters to characterize the interatomic bonding in multicomponent glasses such as vitreloy.en_US
dc.description.sponsorshipDOE [DE-AC03-76SF00098]en_US
dc.description.sponsorshipThis research used the resources of the National Energy Research Scientific Computing Center supported by DOE under Contract No. DE-AC03-76SF00098.en_US
dc.identifier.doi10.1103/PhysRevB.94.144207
dc.identifier.issn2469-9950
dc.identifier.issn2469-9969
dc.identifier.issue14en_US
dc.identifier.scopus2-s2.0-84992036345en_US
dc.identifier.scopusqualityQ1en_US
dc.identifier.urihttps://doi.org/10.1103/PhysRevB.94.144207
dc.identifier.urihttps://hdl.handle.net/20.500.14551/24825
dc.identifier.volume94en_US
dc.identifier.wosWOS:000386093100002en_US
dc.identifier.wosqualityQ2en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.language.isoenen_US
dc.publisherAmer Physical Socen_US
dc.relation.ispartofPhysical Review Ben_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectBulk Metallic-Glassen_US
dc.subjectTotal-Energy Calculationsen_US
dc.subjectMedium-Range Orderen_US
dc.subjectMolecular-Dynamicsen_US
dc.subjectAtomic-Structureen_US
dc.subjectFracture-Toughnessen_US
dc.subjectCooling Rateen_US
dc.subjectLiquiden_US
dc.subjectCuen_US
dc.subjectModelen_US
dc.titleAb initio calculations of thermomechanical properties and electronic structure of vitreloy Zr41.2Ti13.8Cu12.5Ni10Be22.5en_US
dc.typeArticleen_US

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