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Materials either have a high hardness or excellent ductility, but rarely bothat the same time. Mo$_2$BC is one of the only crystalline materials thatsimultaneously has a high Vickers hardness and is also relatively ductile. Theorigin of this unique balance between hardness and ductility is revealed hereinusing first-principles stress-strain calculations. The results show ananisotropic response including a remarkable intermediate tensilestrain-stiffening behavior and a two-step sequential failure under shearstrain. The mechanism governing the mechanical properties more closelyresembles ductile soft materials like biological systems or some polymernetworks rather than hard, refractory metals. This unforeseen response isestablished by analyzing changes in the electronic structure and the chemicalbonding environments under mechanical perturbation. Most importantly, theoptimized structure under extreme strain shows the formation of a pseudogap inthe density of states and dimerization of the structure's boron-boron zigzagchain. This leads to an enhancement of these strong covalent bonds that helpdelay the ultimate failure until higher than the anticipated strain. Theseresults provide a platform for developing a new generation of high hardness,ductile materials by identifying compounds that form electronically metastablestructures under extreme strain.

An unconventional mechanism for simultaneous high hardness and ductility in Mo$_2$BC