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dc.creatorZagorac, Jelena B.
dc.creatorZagorac, Dejan
dc.creatorJovanović, Dušica
dc.creatorLuković, Jelena M.
dc.creatorMatović, Branko
dc.date.accessioned2018-07-06T12:14:59Z
dc.date.available2018-07-06T12:14:59Z
dc.date.issued2018
dc.identifier.issn0022-3697 (print)
dc.identifier.urihttps://linkinghub.elsevier.com/retrieve/pii/S0022369718313040
dc.identifier.urihttp://vinar.vin.bg.ac.rs/handle/123456789/7726
dc.description.abstractAb initio calculations using hybrid B3LYP functional were performed in order to investigate structural, electronic and mechanical properties of aluminum nitride as function of pressure. Electronic properties of the experimentally observed aluminum nitride modifications at standard and high pressures have been investigated. Furthermore, mechanical properties for each of the predicted and experimentally observed AlN modifications have been investigated in order to get insight into the phase stability. In addition, ductility/brittleness relationship, character of the bonding, and the relationship between calculated hardness Hv, Young's modulus E, bulk modulus B, and shear modulus K have been investigated. In this way, we address new possibilities for improving the mechanical and elastic properties of AlN based ceramic materials, as well as possible band gap tuning, which might have applications in optoelectronic devices.en
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/45012/RS//
dc.rightsrestrictedAccess
dc.sourceJournal of Physics and Chemistry of Solids
dc.subjectab initio calculationsen
dc.subjectelastic constantsen
dc.subjectelectronic structureen
dc.subjectmechanical propertiesen
dc.subjectphase stabilityen
dc.titleAb initio investigations of structural, electronic and mechanical properties of aluminum nitride at standard and elevated pressuresen
dc.typearticleen
dc.rights.licenseARR
dcterms.abstractЛуковић, Јелена; Загорац, Дејан; Матовић, Бранко; Загорац, Јелена; Јовановић, Душица;
dc.citation.volume122
dc.citation.spage94
dc.citation.epage103
dc.identifier.wos000440881800011
dc.identifier.doi10.1016/j.jpcs.2018.06.020
dc.type.versionpublishedVersion
dc.identifier.scopus2-s2.0-85048726613


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