Influence of transition metal on the mechanical and electronic properties of RuB2 from first-principles calculations

The influence of transition metals on the mechanical and electronic properties of RuB2 is studied by the firstprinciples approach. The results show that the TM-doped RuB2 is a thermodynamic stability. Naturally, the stability of TM-doped RuB2 is related to the hybridization between atoms. The transition metals enhance the electronic properties of RuB2. We find that these transition metals enhance the hardness, shear deformation resistance and elastic stiffness of RuB2. The hardness of Cr-doped RuB2 is 26.8GPa, which is larger than the RuB2. The improvement of hardness derives from the hybridization between B atoms under the role of metals.

Automated summary

The research demonstrates that transition metals doping can enhance the hardness and various mechanical properties of RuB2, mainly due to the hybridization effect between transition metals and RuB2 atoms.