Anomalous Stress Response of UltrahardWBnCompounds

Boron-rich tungsten borides are premier prototypes of a new class of ultrahard compounds. Here, we show by first-principles calculations that their stress-strain relations display surprisingly diverse and anomalous behavior under a variety of loading conditions. Most remarkable is the dramatically changing bonding configurations and deformation modes with rising boron concentration in ${\mathrm{WB}}_{n}$ ($n=2$, 3, 4), resulting in significantly different stress responses and unexpected indentation strength variations. This novel phenomenon stems from the peculiar structural arrangements in tungsten borides driven by boron's ability to form unusually versatile bonding states. Our results elucidate the intriguing deformation mechanisms that define a distinct type of ultrahard material. These new insights underscore the need to explore unconventional structure-property relations in a broad range of transition-metal light-element compounds.