Theoretical investigation on the transition-metal borides with Ta3B4-type structure: A class of hard and refractory materials

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, Young’s modulus, Poisson’s 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 Poisson’s 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.

Research highlights▸ Structural stability, mechanical properties and chemical bonding of the transition-metal borides M3B4 have been discussed. ▸ Two new compounds Hf3B4 and W3B4 have been predicted. ▸ All these borides are hard and conductive. ▸ The more valence electrons, the better ductility.