Structure, elastic stiffness, and hardness of Os 1- xRu xB 2 solid solution transition-metal diborides

Handle URI:
http://hdl.handle.net/10754/562199
Title:
Structure, elastic stiffness, and hardness of Os 1- xRu xB 2 solid solution transition-metal diborides
Authors:
Kanoun, Mohammed; Hermet, Patrick; Goumri-Said, Souraya
Abstract:
On the basis of recent experiments, the solid solution transition-metal diborides were proposed to be new ultra-incompressible hard materials. We investigate using density functional theory based methods the structural and mechanical properties, electronic structure, and hardness of Os 1-xRu xB 2 solid solutions. A difference in chemical bonding occurs between OsB 2 and RuB 2 diborides, leading to significantly different elastic properties: a large bulk, shear moduli, and hardness for Os-rich diborides and relatively small bulk, shear moduli, and hardness for Ru-rich diborides. The electronic structure and bonding characterization are also analyzed as a function of Ru-dopant concentration in the OsB 2 lattice. © 2012 American Chemical Society.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)
Publisher:
American Chemical Society
Journal:
Journal of Physical Chemistry C
Issue Date:
31-May-2012
DOI:
10.1021/jp3015657
Type:
Article
ISSN:
19327447
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorKanoun, Mohammeden
dc.contributor.authorHermet, Patricken
dc.contributor.authorGoumri-Said, Sourayaen
dc.date.accessioned2015-08-03T09:47:06Zen
dc.date.available2015-08-03T09:47:06Zen
dc.date.issued2012-05-31en
dc.identifier.issn19327447en
dc.identifier.doi10.1021/jp3015657en
dc.identifier.urihttp://hdl.handle.net/10754/562199en
dc.description.abstractOn the basis of recent experiments, the solid solution transition-metal diborides were proposed to be new ultra-incompressible hard materials. We investigate using density functional theory based methods the structural and mechanical properties, electronic structure, and hardness of Os 1-xRu xB 2 solid solutions. A difference in chemical bonding occurs between OsB 2 and RuB 2 diborides, leading to significantly different elastic properties: a large bulk, shear moduli, and hardness for Os-rich diborides and relatively small bulk, shear moduli, and hardness for Ru-rich diborides. The electronic structure and bonding characterization are also analyzed as a function of Ru-dopant concentration in the OsB 2 lattice. © 2012 American Chemical Society.en
dc.publisherAmerican Chemical Societyen
dc.titleStructure, elastic stiffness, and hardness of Os 1- xRu xB 2 solid solution transition-metal diboridesen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.identifier.journalJournal of Physical Chemistry Cen
dc.contributor.institutionLaboratoire Charles Coulomb (UMR CNRS 5221), Université Montpellier 2, 34095 Montpellier Cédex 5, Franceen
kaust.authorKanoun, Mohammeden
kaust.authorGoumri-Said, Sourayaen
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