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dc.contributor.authorYildiz, Tevhide Ayca
dc.contributor.authorDurandurdu, Murat
dc.date.accessioned2021-02-10T10:46:11Z
dc.date.available2021-02-10T10:46:11Z
dc.date.issued2020en_US
dc.identifier.issn1879-0801
dc.identifier.issn0927-0256
dc.identifier.urihttps://doi.org/10.1016/j.commatsci.2019.109397
dc.identifier.urihttps://hdl.handle.net/20.500.12573/548
dc.descriptionThis research was supported by the Scientific and Technological Research Council of Turkey (TUBITAK) under grant number 117M372. The simulations were performed using the TUBITAK ULAKBIM-TRUBA resources.en_US
dc.description.abstractAn amorphous boron carbide (a-B4C) model is generated by means of ab-initio molecular dynamics calculations within a generalized gradient approximation and its structural, mechanical and electrical features are discussed in details. The mean coordination number of B and C atoms is estimated to be 5.29 and 4.17, respectively. The pentagonal pyramid-like motifs for B atoms, having sixfold coordination, are the main building units in a-B4C and some of which involve with the development of B-12 icosahedra. On the other hand, the fourfold-coordinated units are the leading configurations for C atoms. Surprisingly the formation of C-C bonds is found to be less favorable in the noncrystalline network, compared to the crystal. a-B4C is a semiconducting material having an energy band gap considerably less than that of the crystal. A noticeably decrease in the mechanical properties of B4C is observed by amorphization. Nonetheless a-B4C is categorized as a hard material due to its high Vickers hardness of about 24 GPa.en_US
dc.description.sponsorshipTurkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) 117M372en_US
dc.language.isoengen_US
dc.publisherELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDSen_US
dc.relation.isversionof10.1016/j.commatsci.2019.109397en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectHardnessen_US
dc.subjectBoron carbideen_US
dc.subjectAmorphousen_US
dc.titleAmorphous boron carbide from ab initio simulationsen_US
dc.typearticleen_US
dc.contributor.departmentAGÜ, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümüen_US
dc.contributor.authorID0000-0001-5636-3183en_US
dc.identifier.volumeVolume: 173en_US
dc.relation.journalCOMPUTATIONAL MATERIALS SCIENCEen_US
dc.relation.tubitak117M372
dc.relation.publicationcategoryMakale - Uluslararası - Editör Denetimli Dergien_US


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