Abstract
Molecular dynamics (MD) simulations based on Tersoff interatomic potentials have been carried out for amorphous silicon carbonitride (Si-C-N) ceramics. Short-range atomic arrangements and self-diffusion behavior in Si-C-N are investigated. In the Si-C-N amorphous network with homogeneously distributed carbon atoms, silicon atoms are bonded to both nitrogen and carbon atoms, forming mixed tetrahedra of Si (C, N)4. The average coordination number of C to Si is nearly three, which is larger than that of N to Si. The calculated self-diffusion coefficient of Si decreases with increasing carbon content in the Si-C-N systems. This indicates that C atoms play a role in reducing atomic diffusivities in Si-C-N at high temperatures, which may explain the observed thermal stability of Si-C-N amorphous ceramics.
Original language | English |
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Pages (from-to) | 1025-1031 |
Number of pages | 7 |
Journal | Journal of the Ceramic Society of Japan |
Volume | 107 |
Issue number | 11 |
DOIs | |
Publication status | Published - 1999 |
Externally published | Yes |
Keywords
- Amorphous state
- Covalent ceramics
- Molecular dynamics
- Thermal stability
ASJC Scopus subject areas
- Ceramics and Composites
- Chemistry(all)
- Condensed Matter Physics
- Materials Chemistry