Molecular dynamics study of atomic structures in amorphous Si-C-N ceramics

Katsuyuki Matsunaga, Yuji Iwamoto, Craig A.J. Fisher, Hideaki Matsubara

Research output: Contribution to journalArticle

38 Citations (Scopus)

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 languageEnglish
Pages (from-to)1025-1031
Number of pages7
JournalJournal of the Ceramic Society of Japan
Volume107
Issue number11
DOIs
Publication statusPublished - 1999 Jan 1
Externally publishedYes

Keywords

  • Amorphous state
  • Covalent ceramics
  • Molecular dynamics
  • Thermal stability

ASJC Scopus subject areas

  • Ceramics and Composites
  • Chemistry(all)
  • Condensed Matter Physics
  • Materials Chemistry

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