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dc.creatorZagorac, Dejan
dc.creatorZagorac, Jelena B.
dc.creatorĐukić, Miloš B.
dc.creatorJordanov, Dragana
dc.creatorRosić, Milena
dc.creatorČebela, Maria
dc.creatorLuković, J
dc.creatorMaksimović, Vesna
dc.creatorMatović, Branko
dc.date.accessioned2019-07-09T10:35:31Z
dc.date.available2019-07-09T10:35:31Z
dc.date.issued2018
dc.identifier.issn2452-3216 (print)
dc.identifier.urihttps://linkinghub.elsevier.com/retrieve/pii/S2452321618304530
dc.identifier.urihttp://vinar.vin.bg.ac.rs/handle/123456789/8165
dc.description.abstractOne of the recent trends in materials science and technology is the research of the behavior of the materials under the extreme conditions both on the theoretical and experimental basis. There are limitations of the experimental methods, however, theoretical approach can be used as a supplement to the experimental results. As a consequence, in the last two decades a vast number of structure prediction calculations have been performed on chemical systems, focusing on the high-pressure and high temperature phases. In this work, we would like to present several computational studies and their connection to the actual synthesis routes: lead sulfide (PbS), barium sulfide (BaS), and aluminum nitride (AlN). The investigated compounds were calculated on ab initio level using the most advanced tools in quantum chemistry and computational material science including Hartree-Fock Theory, Density Functional Theory (DFT) and Hybrid (B3LYP) Approximation. Their structural, mechanical, elastic and vibrational properties have been investigated and in addition, we show structure candidates as the function of size, pressure and temperature and not previously observed in any of the investigated materials thus creating new possibilities for synthesis of advanced materials with improved physical, chemical, and/or mechanical properties. © 2018 The Authors.en
dc.language.isoen
dc.relationinfo:eu-repo/grantAgreement/MESTD/Integrated and Interdisciplinary Research (IIR or III)/45012/RS//
dc.rightsopenAccess
dc.sourceProcedia Structural Integrity
dc.subjectab initioen
dc.subjectpropertiesen
dc.subjectadvanced materialsen
dc.subjectextreme conditionsen
dc.titleTheoretical investigation of structural, mechanical, elastic and vibrational properties of advanced materials under extreme conditionsen
dc.typeconferenceObjecten
dc.rights.licenseBY-NC-ND
dcterms.abstractЛуковић, Ј; Матовић, Б; Загорац, Д.; Загорац, Ј; Ђукић, М; Јорданов, Д; Росић, М; Цебела, М; Максимовић, В;
dc.rights.holder© 2018 The Authors
dc.citation.volume13
dc.citation.spage2005
dc.citation.epage2010
dc.identifier.wos000459860900327
dc.identifier.doi10.1016/j.prostr.2018.12.216
dc.description.other22nd European Conference on Fracture (ECF) - Loading and Environmental Effects on Structural Integrity (Aug 26-31, 2018; Belgrade, Serbia)
dc.type.versionpublishedVersion
dc.identifier.scopus2-s2.0-85064663765
dc.identifier.fulltexthttp://vinar.vin.bg.ac.rs//bitstream/id/11407/1-s2.0-S2452321618304530-main.pdf


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