Tight-binding molecular dynamics of ceramic nanocrystals using PC-based parallel machines

Kenji Tsuruta, Hiroo Totsuji, Chieko Totsuji

Research output: Contribution to journalConference article

1 Citation (Scopus)

Abstract

Evolution of atomic and electronic structures of silicon-carbide (SiC) nanocrystals during sintering is investigated by a tight-binding molecular dynamics (TBMD) method. An O(N) algorithm (the Fermi-operator expansion method) is employed for calculating electronic contributions in the energy and forces. Simulations are performed on our eight-node parallel PC cluster. In a sintering simulation of aligned (no tilt or twist) SiC nanocrystals at T = 1000 K, we find that a neck is formed promptly without formation of defects. Analyses of local electronic density-of-states (DOS) and effective charges reveal that unsaturated bonds exist only in grain surfaces accompanying the gap states. In the case of tilted (<122>) nanocrystals, surface structures formed before sintering affect significantly the grain-boundary formation.

Original languageEnglish
Pages (from-to)673-678
Number of pages6
JournalMaterials Research Society Symposium - Proceedings
Volume581
Publication statusPublished - Jan 1 2000
EventThe 1999 MRS Fall Meeting - Symposium F 'Nanophase and Nanocomposite Materials III' - Boston, MA, USA
Duration: Nov 29 1999Dec 2 1999

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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