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Molecular Orbital Calculations on Atomic Structures of Si-Based Covalent Amorphous Ceramics
Published online by Cambridge University Press: 15 February 2011
Abstract
We have performed ab-initio Hartree-Fock molecular orbital 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 reinforce the Si-N network due to strong covalency.
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- Copyright © Materials Research Society 1999