Structure, bonding, vibration and ideal strength of primitive-centered tetragonal boron nitride
Abstract
First-principle calculations of the structural, electronic, vibrational and mechanical properties of the primitive-centered tetragonal 0] shear sets an upper bound for its ideal strength. The calculated minimum hardness of pct-BN is greater than that of w-BN. Its average hardness approached that of c-BN, indicating that this novel BN allotrope is a potential superhard material.