Parallel tight-binding simulations of nanophase ceramics

Atomic and electronic transport at grain boundaries

Kenji Tsuruta, H. Totsuji, C. Totsuji

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

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
Title of host publicationMaterials Research Society Symposium - Proceedings
EditorsL.P. Kubin, R.L. Selinger, J.L. Bassani, K. Cho
Volume653
Publication statusPublished - 2001
EventMultiscale Modeling of Materials-2000 - Boston, MA, United States
Duration: Nov 27 2000Dec 1 2000

Other

OtherMultiscale Modeling of Materials-2000
CountryUnited States
CityBoston, MA
Period11/27/0012/1/00

Fingerprint

Grain boundaries
Molecular dynamics
Nanocrystalline silicon
Nanospheres
Electron mobility
Computer simulation
Silicon carbide
Transport properties
Contact angle
Mathematical operators

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

Tsuruta, K., Totsuji, H., & Totsuji, C. (2001). Parallel tight-binding simulations of nanophase ceramics: Atomic and electronic transport at grain boundaries. In L. P. Kubin, R. L. Selinger, J. L. Bassani, & K. Cho (Eds.), Materials Research Society Symposium - Proceedings (Vol. 653)

Parallel tight-binding simulations of nanophase ceramics : Atomic and electronic transport at grain boundaries. / Tsuruta, Kenji; Totsuji, H.; Totsuji, C.

Materials Research Society Symposium - Proceedings. ed. / L.P. Kubin; R.L. Selinger; J.L. Bassani; K. Cho. Vol. 653 2001.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Tsuruta, K, Totsuji, H & Totsuji, C 2001, Parallel tight-binding simulations of nanophase ceramics: Atomic and electronic transport at grain boundaries. in LP Kubin, RL Selinger, JL Bassani & K Cho (eds), Materials Research Society Symposium - Proceedings. vol. 653, Multiscale Modeling of Materials-2000, Boston, MA, United States, 11/27/00.
Tsuruta K, Totsuji H, Totsuji C. Parallel tight-binding simulations of nanophase ceramics: Atomic and electronic transport at grain boundaries. In Kubin LP, Selinger RL, Bassani JL, Cho K, editors, Materials Research Society Symposium - Proceedings. Vol. 653. 2001
Tsuruta, Kenji ; Totsuji, H. ; Totsuji, C. / Parallel tight-binding simulations of nanophase ceramics : Atomic and electronic transport at grain boundaries. Materials Research Society Symposium - Proceedings. editor / L.P. Kubin ; R.L. Selinger ; J.L. Bassani ; K. Cho. Vol. 653 2001.
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