Molecular orbial calculations on atomic structures of Si-based covalent amorphous ceramics

摘要

We have performed ab-initio Hartree-Fock molecular orgbital calculations of local atomic structures and chemical bonding states in Si-N covalent amorphous ceramics. Solute elements such as boron, carbon and oxygen were considered in the Si-N network, and the bonding characteristics around the solute elements were analyzed. When a nitrogen atom is substituted by a carbon atom, it was found that Si-C bonds rreinforce the Si-N network due to strong covalency.