Parallel tight-binding simulations of nanophase ceramics: Atomic and electronic transport at grain boundaries

K. Tsuruta, H. Totsuji, C. Totsuji

Research output: Contribution to journalConference article


We report on tight-binding molecular dynamics (TBMD) of neck formation processes and atomistic and electronic diffusivity at grain boundaries of nanocrystalline silicon carbide. The TBMD simulations are based on an O(N) algorithm (the Fermi-operator expansion method) for calculating electronic contributions to energy and forces. The code has been fully parallelized on our PC-based parallel machines. The TBMD simulations of collision of SiC nanospheres show that the processes of neck formation depend strongly on contact angles between the two grains. Atomic diffusions are quite different in the necks formed with different angles. Also, the electronic transport property at grain boundary is investigated via a TB representation of an electronic diffusivity. A preliminary result on the diffusivity at a Σ=9 grain boundary of SiC indicates significant enhancement of electron mobility along the grain boundary.

Original languageEnglish
Pages (from-to)Z6.7.1-Z6.7.6
JournalMaterials Research Society Symposium - Proceedings
Publication statusPublished - Jan 1 2001
EventMultiscale Modeling of Materials-2000 - Boston, MA, United States
Duration: Nov 27 2000Dec 1 2000


ASJC Scopus subject areas

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

Cite this