First-principles study of the elastic properties of OsxW1−xB2 and RexW1−xB2 alloys

By using first-principles calculations, we studied the structure and elastic properties of OsxW1−xB2 and RexW1−xB2 alloys (x=0.1∼0.9x=0.1∼0.9) in the ReB2 structure. It was found that Re0.4W0.6B2 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 Re0.4W0.6B2 is stable. The superior elastic property suggests the Re0.4W0.6B2 is desired as a potential hard material.

Research highlights► The number of the doping ratios is very large. ► We found that Re0.4W0.6B2 has excellent elastic properties. ► We studied the origin of elastic properties of these alloys.