Mechanical Hardness: Atomic-Level Calculations for Diamond-Like Materials
D G. Clerc
Calculations of atomic-level mechanical hardness are reported for fice diamond-like materials: diamond, silica, β-silicon-carbide, β-boron-nitride, and boron phosphide. These calculations employ a hardness model based on screened electrostatics and elastic shear. This approach is presently limited to materials having relatively simple crystal structures and electronic configurations because of the inherently large computational expense associated with ab initio calculations of elastic coefficients. The results demonstrate the successful coupling of quantum-mechanical concepts to the practical engineering problems of estimating the hardness of diamond-like materials.