Parallel tight-binding molecular dynamics for high-temperature neck formation processes of nanocrystalline silicon carbide

Kenji Tsuruta, Hiroo Totsuji, Chieko Totsuji

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)

Abstract

Tight-binding molecular dynamics (TBMD) simulations are performed to investigate atomic and electronic structures during neck formation processes of nanocrystalline silicon carbide at high temperature. For calculating the electronic energy and forces we use a linear-scaling method (the Fermi-operator expansion method) with a scalable parallel algorithm. The TBMD simulations of collision of SiC nanospheres show that processes of neck formation depend strongly on contact angles between the two grains. Electronic populations at grain boundaries are rather uniform, even in a disordered structure of the grain boundary between misaligned nanospheres. Atomic diffusions at elevated temperature are, on the other hand, quite different in the necks formed with different orientations of particles.

Original languageEnglish
Pages (from-to)2261-2265
Number of pages5
JournalMaterials Transactions
Volume42
Issue number11
DOIs
Publication statusPublished - Nov 2001

Keywords

  • Grain boundary
  • Grain-boundary diffusion
  • Nanocrystal
  • Neck formation
  • Parallel computing
  • Silicon carbide
  • Tight-binding model

ASJC Scopus subject areas

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

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