Structural, electronic and mechanical properties of W1−xTcxB2 alloys

• We investigated Technetium content effect on some properties for W1−xTcxB2 alloys.
• The calculations are made for structural, mechanical and electronic properties.
• These alloys are mechanically stable.
• Considered x ratios are classified as brittle in nature and high hard materials.

A detailed theoretical study of the structural, elastic and electronic properties of W1−xTcxB2 (x=0.1∼0.9) alloys is carried out by using the plane-wave pseudopotential approach to the density-functional theory within the generalized gradient approximation (GGA). The most stable structure is found as W0.9Tc0.1B2 due to the lowest formation energy value and Band filling theory. Furthermore, the band structural and density of states (DOS) are computed for each composition x (0.1∼0.9). The elastic constants of W1−xTcxB2 for all x composition are obtained, then the secondary results such as bulk modulus, shear modulus, Young's modulus, Poisson's ratio, and hardness of polycrystalline aggregates are derived, and the relevant mechanical properties are also discussed. Moreover, we have predicted that W0.9Tc0.1B2 alloy is potential superhard material.