Neck formation processes of nanocrystalline silicon carbide: A tight-binding molecular dynamics study

Kenji Tsuruta, Hiroo Totsuji, Chieko Totsuji

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

Atomistic and electronic structures in the process of intergranular neck formation of nanocrystalline silicon carbide (SiC) have been investigated by a tight-binding molecular dynamics method. An order-N parallel algorithm is employed for efficient calculations of electronic energy and forces. We find that a defect-free neck is formed between SiC nanocrystals aligned along [112̄] axis at T = 1000 K. In the case of neck formation between tilted nanocrystals (with an orientation equivalent to a {122}, Σ = 9 grain boundary), surface reconstruction before sintering, that is Si-Si bond formation, significantly affects the grain-boundary formation. The spatial distribution of the electronic population and the electronic density of states show that structural defects, accompanied by gap states, are formed around the reconstructed regions after the sintering.

Original languageEnglish
Pages (from-to)357-366
Number of pages10
JournalPhilosophical Magazine Letters
Volume81
Issue number5
DOIs
Publication statusPublished - May 2001

Fingerprint

Nanocrystalline silicon
Silicon carbide
silicon carbides
Nanocrystals
Molecular dynamics
Grain boundaries
Sintering
molecular dynamics
Defects
Electronic density of states
Surface reconstruction
Parallel algorithms
Crystal orientation
Spatial distribution
Electronic structure
sintering
nanocrystals
grain boundaries
electronics
defects

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Electronic, Optical and Magnetic Materials

Cite this

Neck formation processes of nanocrystalline silicon carbide : A tight-binding molecular dynamics study. / Tsuruta, Kenji; Totsuji, Hiroo; Totsuji, Chieko.

In: Philosophical Magazine Letters, Vol. 81, No. 5, 05.2001, p. 357-366.

Research output: Contribution to journalArticle

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