First-principle calculations on the structural stability and electronic properties of superhard BxCy compounds

Abstract

With first-principle calculations, we studied the structural stability and electronic properties of the BxCy compounds based on three kinds of phases including diamond-like, C20-like and B15-like phases. The C20-like structure B8C12 is found to be a new stable structure with relatively low formation energy in middle boron concentration and is expected to be synthesized experimentally. Combined with a microscopic model, the Vickers hardness of the different configurations of BxCy compounds is analyzed with the change of boron concentration. It is found that the hardness of the B–C system has a decreasing trend with the increase of boron concentration. In addition, all the structures have metallic properties, except B12C3 and B14C. With the analysis of Mulliken bond population and charge distribution, the bonds with high electron density and short bond length have an important contribution to the hardness in the B–C system, while the effect of metallicity to hardness can be ignored.