Hostname: page-component-7479d7b7d-jwnkl Total loading time: 0 Render date: 2024-07-08T09:30:43.346Z Has data issue: false hasContentIssue false
  • English
  • Français

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
Get access

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

1. Riedel, R. and Dressier, W., Ceramics International 22, 233 (1996).Google Scholar
2. Seitz, J., Bill, J., Egger, N. and Aldinger, F., J. Euro. Ceram. Soc. 16, 885 (1996).Google Scholar
3. Roothaan, C. C., Rev. Mod. Phys. 23, 69 (1951).Google Scholar
4. Tersoff, J., Phys. Rev. B 39, 5566 (1989).Google Scholar
5. Kroll, P. M., PhD thesis, Technische Hochschule Darmstadt, 1996.Google Scholar
6. Misawa, M., Fukunaga, T., Niihara, K., Hirai, T. and Suzuki, K., J. Non-Cryst. Solid 34, 313 (1979).Google Scholar