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First-principles study of the thermodynamic properties and electronic structure of compounds from Hf-Ni phase system
dc.creator | Radaković, Jana | |
dc.creator | Ćirić, Katarina D. | |
dc.creator | Belošević-Čavor, Jelena | |
dc.creator | Koteski, Vasil J. | |
dc.date.accessioned | 2018-03-01T21:17:07Z | |
dc.date.available | 2018-03-01T21:17:07Z | |
dc.date.issued | 2010 | |
dc.identifier.issn | 0927-0256 | |
dc.identifier.issn | 1879-0801 | |
dc.identifier.uri | https://vinar.vin.bg.ac.rs/handle/123456789/4042 | |
dc.description.abstract | Ab initio calculations of the structural, electronic and thermodynamic properties of Hf2Ni, HfNi, HfNi2 and HfNi5 are presented. Using all-electron augmented plane waves plus local orbitals (APW+lo) method the relative stability of the selected compounds was determined by calculating their enthalpies of formation and cohesive energies. In addition, their electronic structure and bonding properties were determined. The results are discussed in view of the potential application of these intermetallics as materials for hydrogen storage. (C) 2010 Elsevier B.V. All rights reserved. | en |
dc.relation | info:eu-repo/grantAgreement/MESTD/MPN2006-2010/141022/RS// | |
dc.rights | restrictedAccess | en |
dc.source | Computational Materials Science | en |
dc.subject | Hf intermetallics | en |
dc.subject | hydrogen storage | en |
dc.subject | APW plus lo | en |
dc.subject | electronic structure | en |
dc.title | First-principles study of the thermodynamic properties and electronic structure of compounds from Hf-Ni phase system | en |
dc.type | article | en |
dc.rights.license | ARR | |
dcterms.abstract | Цириц, Катарина; Радаковић Јана; Белошевић-Чавор Јелена; Котески Васил Ј.; | |
dc.citation.volume | 49 | |
dc.citation.issue | 1 | |
dc.citation.spage | 55 | |
dc.citation.epage | 59 | |
dc.identifier.wos | 000279858400008 | |
dc.identifier.doi | 10.1016/j.commatsci.2010.04.019 | |
dc.citation.rank | M22 | |
dc.type.version | publishedVersion | |
dc.identifier.scopus | 2-s2.0-77955277556 |