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hal.structure.identifierFaculté des Sciences et de Génie Informatique
hal.structure.identifierDepartment of Mathematics [Beirut]
dc.contributor.authorAL ALAM, Adel F.
hal.structure.identifierInstitut de Chimie de la Matière Condensée de Bordeaux [ICMCB]
dc.contributor.authorMATAR, Samir F.
hal.structure.identifierMinistry of Higher Education
dc.contributor.authorJAMMAL, Ahmad
hal.structure.identifierFaculté des Sciences et de Génie Informatique
dc.contributor.authorOUAÏNI, Naïm
dc.date.issued2014
dc.identifier.issn0966-9795
dc.description.abstractEnGradual hydrogen uptake into Zr2Cu intermetallic leads to crystal symmetry changes from tetragonal Zr2CuH2 to monoclinic Zr2CuH5. This experimental finding is explained here from cohesive energies computed within quantum DFT for Zr2CuHx (x = 1, 2, 3, 4, 5) models in both structures. The threshold is found at 2 < x < 3 in agreement with experiment. Beside structural crossover, electronic properties, chemical bonding, and mechanical behavior are also analyzed. Metal-H interactions arising from increasingly H presence in Zr2Cu lead to more and most cohesive and harder Zr2CuH2 and Zr2CuH5 respectively.
dc.language.isoen
dc.publisherElsevier
dc.subject.enIntermetallics
dc.subject.enMiscellaneous
dc.subject.enBonding
dc.subject.enInterstitial content
dc.subject.enControl
dc.subject.enElectronic structure
dc.subject.enCalculation
dc.title.enDrastic changes of electronic structure, bonding properties and crystal symmetry in Zr2Cu by hydrogenation, from ab initio
dc.typeArticle de revue
dc.identifier.doi10.1016/j.intermet.2013.09.009
dc.subject.halChimie/Matériaux
bordeaux.journalIntermetallics
bordeaux.page5-10
bordeaux.volume45
bordeaux.peerReviewedoui
hal.identifierhal-00873636
hal.version1
hal.popularnon
hal.audienceInternationale
hal.origin.linkhttps://hal.archives-ouvertes.fr//hal-00873636v1
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