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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

K. Matsunaga  and
H. Matsubara
K. Matsunaga
Affiliation:
Fine Ceramics Research Association, Synergy Ceramics Laboratory2-4-1 Mutsuno Atsuta-ku Nagoya, 456-8587, Japan
H. Matsubara
Affiliation:
Fine Ceramics Research Association, Synergy Ceramics Laboratory2-4-1 Mutsuno Atsuta-ku Nagoya, 456-8587, Japan
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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.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 538: Symposium J – Multiscale Modelling of Materials , 1998 , 567
Copyright
Copyright © Materials Research Society 1999

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