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Using first-principles calculations, we show that, in spite of its relatively low shear modulus, boron suboxide (B${}_{6}$O) is superhard because of its high shear strength of \ensuremath{\geqslant}38 GPa which originates from three-dimensional covalently bonded network of B12 icosahedral units connected by boron and oxygen atoms. We further demonstrate that the high shear resistance of ${\mathrm{B}}_{6}$O is related to strong B\char21{}B covalent bonds that connect the ${\mathrm{B}}_{12}$ units. These results challenge the concept of design intrinsically superhard materials based on high elastic moduli only.

physical review. b, condensed matter and materials physics

Superhard materials with low elastic moduli: Three-dimensional covalent bonding as the origin of superhardness in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mi mathvariant="normal">B</mml:mi><mml:mrow><mml:mn>6</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math>O

Superhard materials with low elastic moduli: Three-dimensional covalent bonding as the origin of superhardness inB6O