First-principles study of the elastic properties of [formula omitted] and [formula omitted] alloys

Abstract

By using first-principles calculations, we studied the structure and elastic properties of Os x W 1− x B 2 and Re x W 1− x B 2 alloys ( x = 0.1 ∼ 0.9 ) in the ReB 2 structure. It was found that Re 0.4W 0.6B 2 has both high bulk modulus (360 GPa) and high shear modulus (291 GPa). There is a pseudogap at the Fermi level, which indicates that the Re 0.4W 0.6B 2 is stable. The superior elastic property suggests the Re 0.4W 0.6B 2 is desired as a potential hard material.