Effect of pressure on the structural, electronic and mechanical properties of ultraincompressible W₂B

The crystal structures of W₂B have been extensively investigated by the swarm structure searching method at ambient and high-pressure conditions. Our calculated thermodynamic enthalpy data suggests that the tetragonal phase with I4/m symmetry is the most stable at 0-50 GPa. The theoretical elastic properties and phonon spectroscopy confirmed that I4/m W₂B is both mechanically and dynamically stable. The calculated band structure and density of states show that I4/m W₂B is metallic and the electronic properties are sensitive to changes in external pressure with the occurrence of an electronic topological transition. The simulated high elastic modulus, hardness and strain-stress relationships reveal that W₂B exhibits excellent ultraincompressible properties and high strength. The combination of superior conductivity and mechanical properties reveals that W₂B can be used for hard coatings and electrical measurements.