Prediction of a superhard material of ReN4 with a high shear modulus

Using first-principles calculations, this paper systematically investigates the structural, elastic, and electronic properties of ReN4. The calculated positive eigenvalues of the elastic constant matrix show that the orthorhombic Pbca structure of ReN4 is elastically stable. The calculated band structure indicates that ReN4 is metallic. Compared with the synthesized superhard material WB4, it finds that ReN4 exhibits larger bulk and shear moduli as well as a smaller Poisson's ratio. In addition, the elastic constant c(44) of ReN4 is larger than all the known 5d transition metal nitrides and borides. This combination of properties makes it an ideal candidate for a superhard material.