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

Mohammed Kanoun; Patrick Hermet; Souraya Goumri-Said

doi:10.1021/jp3015657

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

Mohammed Kanoun, Patrick Hermet, Souraya Goumri-Said

Physical Sciences and Engineering

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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.

Original language	English (US)
Pages (from-to)	11746-11751
Number of pages	6
Journal	The Journal of Physical Chemistry C
Volume	116
Issue number	21
DOIs	https://doi.org/10.1021/jp3015657
State	Published - May 18 2012

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01

ASJC Scopus subject areas

Surfaces, Coatings and Films
General Energy
Physical and Theoretical Chemistry
Electronic, Optical and Magnetic Materials

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

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. {\textcopyright} 2012 American Chemical Society.",

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T1 - Structure, elastic stiffness, and hardness of Os 1- xRu xB 2 solid solution transition-metal diborides

AU - Kanoun, Mohammed

AU - Hermet, Patrick

AU - Goumri-Said, Souraya

N1 - KAUST Repository Item: Exported on 2020-10-01

PY - 2012/5/18

Y1 - 2012/5/18

N2 - 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.

AB - 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.

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JO - The Journal of Physical Chemistry C

JF - The Journal of Physical Chemistry C

IS - 21

ER -

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

Abstract

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