By means of first-principles calculations, the structural stability, mechanical properties and electronic structure of the newly synthesized incompressible Re2C, Re2N, Re3N and an analogous compound Re3C have been investigated. Our results agree well
with the available experimental and theoretical data. The proposed Re3C is shown to be energetically, mechanically and dynamically stable and also incompressible. Furthermore, it is suggested that the incompressibility of these compounds is originated from the strong covalent bonding character with the hybridization of 5d orbital of Re and the 2p orbital of C or N, and a zigzag topology of interconnected bonds, e.g., Re-Re, Re-C or Re-N bonding.
Based on density functional theory, we have systematically studied the structural stability, mechanical properties and chemical bonding of the transition metal borides M3B4 (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) for the first time. All the present
studied M3B4 have been demonstrated to be thermodynamically and mechanically stable. The bulk modulus, shear modulus, Youngs modulus, Poissons ratio, microhardness, Debye temperature and anisotropy have been derived for ideal polycrystalline M3B4 aggregates. In addition, the relationship between Debye temperature and microhardness has been discussed for these isostructral M3B4. Furthermore, the results of the Cauchy pressure, the ratio of bulk modulus to shear modulus, and Poissons ratio suggest that the valence electrons of transition metals play an important role in the ductility of M3B4. The calculated total density of states for M3B4 indicates that all these borides display a metallic conductivity. By analyzing the electron localization function, we show that the improvement of the ductility in these M3B4 might attribute to the decrease of their angular bonding character.
