Advanced Search

Show simple item record

dc.contributor.authorOzlem, Aysegul
dc.contributor.authorKaracaoglan, Cetin
dc.contributor.authorDurandurdu, Murat
dc.date.accessioned2021-02-02T10:43:19Z
dc.date.available2021-02-02T10:43:19Z
dc.date.issued2020en_US
dc.identifier.issn1873-4812
dc.identifier.issn0022-3093
dc.identifier.urihttps://doi.org/10.1016/j.jnoncrysol.2020.119995
dc.identifier.urihttps://hdl.handle.net/20.500.12573/528
dc.descriptionThis work was supported by the Scientific and Technological Research Council of Turkey(TUBITAK) under grant number 117M372. AOCK would like to acknowledge partial support by YOK 100/2000 and TUBITAK BIDEB 2211-C programs. The simulations were run on the TUBITAK High Performance and Grid Computing Center (TRUBA resources).en_US
dc.description.abstractUsing ab initio molecular dynamics simulations, an amorphous silicon triboride (a-SiB3) network is generated and its atomic structure, electronic features and mechanical properties are compared with those of the crystal. The average coordination number of B and Si atoms in a-SiB3 is found as 5.8 and 4.6, correspondingly, close to 6.0 (B atom) and 5.0 (Si atom) in the crystal. A careful investigation reveals partial structural similarities around B atoms but not around Si atoms in both phases of SiB3. The presence of B-12, B11Si and B-10 molecules is witnessed in a-SiB3. The last two molecules, however, do not exist in the crystal. a-SiB3 is a semiconducting material. The bulk modulus of the ordered and disordered structures is projected to be 151 GPa and 131 GPa, respectively. The Vickers hardness of a-SiB3 is calculated to be similar to 13-15 GPa, less than similar to 20-25 GPa estimated for the crystal.en_US
dc.description.sponsorshipTurkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK) 117M372 YOK 100/2000 program Turkiye Bilimsel ve Teknolojik Arastirma Kurumu (TUBITAK)en_US
dc.language.isoengen_US
dc.publisherELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDSen_US
dc.relation.isversionof10.1016/j.jnoncrysol.2020.119995en_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectMechanical propertiesen_US
dc.subjectElectronic structureen_US
dc.subjectSilicon triborideen_US
dc.subjectAmorphousen_US
dc.titleAmorphous silicon triboride: A first principles studyen_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: 536en_US
dc.relation.journalJOURNAL OF NON-CRYSTALLINE SOLIDSen_US
dc.relation.tubitak117M372
dc.relation.publicationcategoryMakale - Uluslararası - Editör Denetimli Dergien_US


Files in this item

Thumbnail

This item appears in the following Collection(s)

Show simple item record