Mo2–x
W
x
BC
is suggested to be one of the only exceptionally high hardness,
transition-metal-rich materials that also shows moderate ductility
and compositional sustainability. This is demonstrated here through
the synthesis of the Mo2–x
W
x
BC (x = 1.1, 0.75, 0.5,
0.25, 0) solid solution and structural characterization using X-ray
diffraction, electron microscopy, and density functional theory. All
compounds crystallize in the orthorhombic space group, Cmcm, and follow Vegard’s law. Vickers microindentations show
a decrease in hardness as tungsten is substituted by molybdenum owing
to changes in the crystal chemistry and the loss of electron density.
Calculating Pugh’s ratio based on the values derived from density
functional perturbation theory reveals that these materials are surprisingly
ductile throughout the solid solution, providing the potential to
manipulate the hardness and ductility. Controlling this relationship
is of great technological interest as most hard materials suffer from
brittleness. Moreover, evaluating the elemental scarcity and economic
indicators such as the Herfindahl–Hirschman index demonstrates
the sustainability of the solid solution relative to other high-hardness,
transition-metal-rich materials. The ability to fine-tune the mechanical
properties for any application by varying the ratio of the transition
metals while optimizing their sustainability is undoubtedly of significant
industrial interest.