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Using first-principles calculations, this paper systematically investigates the structural, elastic, and electronic properties of ReN 4 . The calculated positive eigenvalues of the elastic constant matrix show that the orthorhombic P bca structure of ReN 4 is elastically stable. The calculated band structure indicates that ReN 4 is metallic. Compared with the synthesized superhard material WB 4 , it finds that ReN 4 exhibits larger bulk and shear moduli as well as a smaller Poisson’s ratio. In addition, the elastic constant c 44 of ReN 4 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.
Using first-principles calculations, this paper systematically investigates the structural, elastic, and electronic properties of ReN 4. The calculated positive eigenvalues of the elastic constant matrix show that the orthorhombic P bca structure of ReN 4 is elastically stable. That ReN 4 is metallic. Compared with the synthesized superhard material WB 4, it finds that ReN 4 exhibits larger bulk and shear moduli as well as a smaller Poisson’s ratio. In addition, the elastic constant c 44 of ReN 4 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.