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

Kenji Tsuruta, Hiroo Totsuji, Chieko Totsuji

Research output: Chapter in Book/Report/Conference proceedingChapter

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 () nanocrystals, surface structures formed before sintering affect significantly the grain-boundary formation.

Original languageEnglish
Title of host publicationMaterials Research Society Symposium - Proceedings
PublisherMaterials Research Society
Pages673-678
Number of pages6
Volume581
Publication statusPublished - 2000
EventThe 1999 MRS Fall Meeting - Symposium F 'Nanophase and Nanocomposite Materials III' - Boston, MA, USA
Duration: Nov 29 1999Dec 2 1999

Other

OtherThe 1999 MRS Fall Meeting - Symposium F 'Nanophase and Nanocomposite Materials III'
CityBoston, MA, USA
Period11/29/9912/2/99

Fingerprint

Nanocrystals
Molecular dynamics
Sintering
Silicon carbide
Crystal atomic structure
Electronic density of states
Surface structure
Electronic structure
Mathematical operators
Grain boundaries
Defects
silicon carbide

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

Tsuruta, K., Totsuji, H., & Totsuji, C. (2000). Tight-binding molecular dynamics of ceramic nanocrystals using PC-based parallel machines. In Materials Research Society Symposium - Proceedings (Vol. 581, pp. 673-678). Materials Research Society.

Tight-binding molecular dynamics of ceramic nanocrystals using PC-based parallel machines. / Tsuruta, Kenji; Totsuji, Hiroo; Totsuji, Chieko.

Materials Research Society Symposium - Proceedings. Vol. 581 Materials Research Society, 2000. p. 673-678.

Research output: Chapter in Book/Report/Conference proceedingChapter

Tsuruta, K, Totsuji, H & Totsuji, C 2000, Tight-binding molecular dynamics of ceramic nanocrystals using PC-based parallel machines. in Materials Research Society Symposium - Proceedings. vol. 581, Materials Research Society, pp. 673-678, The 1999 MRS Fall Meeting - Symposium F 'Nanophase and Nanocomposite Materials III', Boston, MA, USA, 11/29/99.
Tsuruta K, Totsuji H, Totsuji C. Tight-binding molecular dynamics of ceramic nanocrystals using PC-based parallel machines. In Materials Research Society Symposium - Proceedings. Vol. 581. Materials Research Society. 2000. p. 673-678
Tsuruta, Kenji ; Totsuji, Hiroo ; Totsuji, Chieko. / Tight-binding molecular dynamics of ceramic nanocrystals using PC-based parallel machines. Materials Research Society Symposium - Proceedings. Vol. 581 Materials Research Society, 2000. pp. 673-678
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