First-principles Study on Structure and Hardness of the RuB2

Abstract The first-principles were employed investigate the structure properties, elastic constant and electronic structure of two phases of the RuB 2 (orthorhombic and hexagonal phase). The lattice parameter and volume of the two RuB 2 phases are in good agreement with experimental values. The calculated elastic constants indicate that the RuB 2 exhibits excellent mechanical properties. The electronic structure shows that hybridization occurs between Ru (d states) and B (p states) and form Ru-B covalent bonding forms. The results reveal that the hexagonal RuB 2 is a stable phase at ground state.