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 language | English |
|---|---|
| Pages (from-to) | 357-366 |
| Number of pages | 10 |
| Journal | Philosophical Magazine Letters |
| Volume | 81 |
| Issue number | 5 |
| DOIs | |
| Publication status | Published - May 2001 |
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ASJC Scopus subject areas
- Condensed Matter Physics
- Electronic, Optical and Magnetic Materials
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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 journal › Article
}
TY - JOUR
T1 - Neck formation processes of nanocrystalline silicon carbide
T2 - A tight-binding molecular dynamics study
AU - Tsuruta, Kenji
AU - Totsuji, Hiroo
AU - Totsuji, Chieko
PY - 2001/5
Y1 - 2001/5
N2 - 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.
AB - 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.
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U2 - 10.1080/09500830110037841
DO - 10.1080/09500830110037841
M3 - Article
AN - SCOPUS:0035352112
VL - 81
SP - 357
EP - 366
JO - Philosophical Magazine Letters
JF - Philosophical Magazine Letters
SN - 0950-0839
IS - 5
ER -