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

Conference · Thu Jul 01 00:00:00 EDT 1999

OSTI ID:20015030

Matsunaga, K; Matsubara, H

The authors 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.

• Research Organization: Fine Ceramics Research Association, Nagoya (JP)
• Sponsoring Organization: New Energy and Industrial Technology Development Organization
• OSTI ID: 20015030
• Resource Relation: Conference: Multiscale Modeling of Materials, Boston, MA (US), 11/30/1998--12/03/1998; Other Information: Single article reprints are available through University Microfilms Inc., 300 North Zeeb Rd., Ann Arbor, Michigan 48106 (US); PBD: 1999; Related Information: In: Multiscale modeling of materials. Materials Research Society symposium proceedings: Volume 538, by Bulatov, V.V.; Diaz de la Rubia, T.; Phillips, R.; Kaxiras, E.; Ghoniem, N. [eds.], 607 pages.
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
CRYSTAL STRUCTURE
SILICON NITRIDES
AMORPHOUS STATE
MATHEMATICAL MODELS
MOLECULAR ORBITAL METHOD
MOLECULAR DYNAMICS METHOD
IMPURITIES
THEORETICAL DATA