First-principles study of low compressibility osmium borides
- 29 May 2006
- journal article
- research article
- Published by AIP Publishing in Applied Physics Letters
- Vol. 88 (22), 221904
- https://doi.org/10.1063/1.2208367
Abstract
Using first-principles total energy calculations we investigate the structural,elastic, and electronic properties of Os B 2 and OsB, respectively. The calculated equilibrium structural parameters of Os B 2 are in agreement with the available experimental results. The calculations indicate that OsB in tungsten carbide is more energetically stable under the ambient condition than the metastable cesium chloride phase of OsB. Results of bulk modulus show that they are potential low compressible materials. The hardness of Os B 2 is estimated by employing a semiempirical theory. The results indicate that Os B 2 is an ultraincompressible material, but not a superhard material. The method designing superhard materials is different from one creating ultraincompressible materials.Keywords
This publication has 27 references indexed in Scilit:
- Superhard hexagonal transition metal and its carbide and nitride: Os, OsC, and OsNPhysical Review B, 2005
- Trends in elasticity and electronic structure of transition-metal nitrides and carbides from first principlesPhysical Review B, 2005
- Designing Superhard MaterialsScience, 2005
- Osmium Diboride, An Ultra-Incompressible, Hard MaterialJournal of the American Chemical Society, 2005
- Origin of Superhardness in Icosahedral B12 MaterialsThe Journal of Physical Chemistry B, 2004
- Hardness of Covalent CrystalsPhysical Review Letters, 2003
- Synthesis of superhard cubic BC2NApplied Physics Letters, 2001
- Transition metals and their carbides and nitrides: Trends in electronic and structural propertiesPhysical Review B, 1999
- Structural and electronic properties of WCPhysical Review B, 1988
- Clean surface reactions between diamond and steelNature, 1978