Effect of hydrostatic pressure on the structural, mechanical, vibrational and electronic properties of the solid solution W1−xTaxB3

The mechanical and electronic properties were investigated in the W1−xTaxB3 solid solution with concentrations x = 0.00, 0.25, 0.50, 0.75 and 1.00 under hydrostatic pressure. The mechanical stability of the materials is discussed through the analysis of its elastic constants and the bulk (B), shear (G), Young (E) moduli and Vickers hardness (Hv) moduli. It is shown, for high concentrations, that the mechanical behavior tends into a major ductility character compared with the WB3 compound (x = 0.00). Moreover, the enhancement in hardness and the mechanical properties for low concentrations of Ta is proposed to be understood in terms of the charge distribution described by calculation of the partial density of electronic states (PDOS), correlating well with previous experimental results. The phonon density of states of the WB3 and TaB3 compounds showed no imaginary phonon frequencies in the entire Brillouin zone; therefore, are dynamically stable. Graphical abstract