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Bonding and stability of the intermetallic compounds of hafnium with Ti2Ni structure

dc.creatorKoteski, Vasil J.
dc.creatorBelošević-Čavor, Jelena
dc.creatorCekić, Božidar Đ.
dc.creatorStojić, Dragica Lj.
dc.creatorSimić, N. D.
dc.creatorUmićević, Ana
dc.creatorMilošević, Zoran
dc.date.accessioned2018-03-03T14:24:27Z
dc.date.available2018-03-03T14:24:27Z
dc.date.issued2007
dc.identifier.issn0925-8388
dc.identifier.urihttps://vinar.vin.bg.ac.rs/handle/123456789/6673
dc.description.abstractThe stability and bonding properties of Hf2Fe, Hf2Co and Hf2Rh are investigated by means of ab initio quantum mechanical simulations. All three compounds belong to the family of complex intermetallic compounds of hafnium with Ti Ni structure. The relative stability of these intermetallics is investigated by calculating their enthalpies of formation and cohesive properties. In addition, the charge transfer between the constituent atoms is examined by means of the atoms in molecule (AIM) theory. The computed structural and electronic properties are discussed in view of the possible application of these compounds as cathode materials in the process of electrocatalytic hydrogen production. (C) 2007 Elsevier B.V. All rights reserved.en
dc.rightsrestrictedAccessen
dc.sourceJournal of Alloys and Compoundsen
dc.subjectintermetallicsen
dc.subjectelectronic band structureen
dc.subjectstructural stabilityen
dc.titleBonding and stability of the intermetallic compounds of hafnium with Ti2Ni structureen
dc.typearticleen
dcterms.abstractКотески Васил Ј.; Симиц, Н.; Белошевић-Чавор Јелена; Милошевић Зоран; Стојиц, Д.; Умићевић, Aна; Цекиц, Б.;
dc.citation.volume442
dc.citation.issue1-2
dc.citation.spage252
dc.citation.epage254
dc.identifier.wos000248244000068
dc.identifier.doi10.1016/j.jallcom.2006.10.173
dc.citation.rankM21a
dc.description.other15th International Conference on Solid Compounds of Transition Elements, Jul 15-20, 2006, Jagiellonian Univ, Inst Phys, Cracow, Polanden
dc.identifier.scopus2-s2.0-34347211350


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