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.
ASJC Scopus subject areas
- Surfaces, Coatings and Films
- Physical and Theoretical Chemistry
- Electronic, Optical and Magnetic Materials