Abstract
The effects of normal compression on the mechanical properties of boron phases have been investigated using the first principles. The results have shown that normal compression produces entirely different effects on gamma-boron and alpha-boron shear strengths. The three-center bonds connecting the B2 dumbbell pair with the B12 icosahedra in gamma-boron are greatly strengthened compared with the peculiar bonds in the alpha-boron, resulting in a 32% enhancement in gamma-boron shear strength. The current study provides an atomic understanding of the discrepancy between the theoretical and experimental indentation strength of gamma-boron.
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