Show simple item record

dc.creatorZagorac, Jelena B.
dc.creatorJovanović, D.
dc.creatorVolkov-Husović, Tatjana
dc.creatorMatović, Branko
dc.creatorZagorac, Dejan
dc.date.accessioned2021-03-10T14:25:12Z
dc.date.available2021-03-10T14:25:12Z
dc.date.issued2020
dc.identifier.issn0965-0393
dc.identifier.urihttp://TechnoRep.tmf.bg.ac.rs/handle/123456789/4537
dc.description.abstractAb initio data mining approach has been used in order to investigate B6O system and discover new possible modifications, besides experimentally known R-3m (alpha-B6O) structure and theoretically predicted Cmcm (beta-B6O) structure. DFT calculations were performed by two different functionals, LDA and PBE. In this work, we focus on the structure, mechanical, and electronic properties of the experimentally known alpha-B6O structure and newly predicted modifications with the B6O stoichiometry. Moreover, mechanical properties including elastic constants, bulk, shear and elastic moduli, Poisson's ratio, Pugh's criterion, and hardness are given for the investigated modifications of B6O. In particular, we have investigated the influence of the high pressure on the electronic and mechanical properties. Results of our study provide more insight in the B6O superhard material and open new possibilities for various device applications.en
dc.publisherIOP Publishing Ltd, Bristol
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/45012/RS//
dc.rightsrestrictedAccess
dc.sourceModelling and Simulation in Materials Science and Engineering
dc.subjectab initioen
dc.subjectmechanical propertiesen
dc.subjectelectronic propertiesen
dc.subjecthigh pressureen
dc.subjectB6Oen
dc.titleStructure prediction, high pressure effect and properties investigation of superhard B6Oen
dc.typearticle
dc.rights.licenseARR
dc.citation.issue3
dc.citation.other28(3): -
dc.citation.rankM22~
dc.citation.volume28
dc.identifier.doi10.1088/1361-651X/ab6ec8
dc.identifier.rcubconv_6132
dc.identifier.scopus2-s2.0-85082838256
dc.identifier.wos000537555500004
dc.type.versionpublishedVersion


Files in this item

FilesSizeFormatView

There are no files associated with this item.

This item appears in the following Collection(s)

Show simple item record