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dc.contributor.author陈亮zh_CN
dc.date.accessioned2013-12-12T02:24:28Z
dc.date.available2013-12-12T02:24:28Z
dc.date.issued2008zh_CN
dc.identifier.citationJournal of Physics-Condensed Matterzh_CN
dc.identifier.issn0953-8984zh_CN
dc.identifier.otherISI:000254100700025zh_CN
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/65552
dc.description.abstractThrough ab initio density functional theory based calculations, we find that the anomalously large shear modulus and the intrinsic brittleness of face-centred cubic (fcc) iridium (Ir) are primarily a consequence of its relatively strong bonds. Comparative analysis of the bond order, which dictates the bond strength, the localization of the valence electrons and the elastic constants of Ir and a selection of fcc metals allows us to rationalize the peculiarities of Ir in terms of its strong and directional bonds. Furthermore, the similarities between the failures of Al and Ir are suggested to reflect the resemblance existing between the angular features of their bonds.zh_CN
dc.language.isoen_USzh_CN
dc.subjectTOTAL-ENERGY CALCULATIONSzh_CN
dc.subjectWAVE BASIS-SETzh_CN
dc.subjectAB-INITIOzh_CN
dc.subjectELASTIC PROPERTIESzh_CN
dc.subjectMETAL-SURFACESzh_CN
dc.subjectLOCALIZATIONzh_CN
dc.subjectBONDzh_CN
dc.subjectMOLECULESzh_CN
dc.subjectFRACTUREzh_CN
dc.subjectIRIDIUMzh_CN
dc.titleElectronic origin of anomalously high shear modulus and intrinsic brittleness of fcc Irzh_CN
dc.typeArticlezh_CN


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