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Tight-Binding Molecular Dynamics of Ceramic Nanocrystals Using Pc-Based Parallel Machines

Published online by Cambridge University Press:  21 February 2011

Kenji Tsuruta ,
Hiroo Totsuji  and
Chieko Totsuji
Kenji Tsuruta
Affiliation:
Department of Electrical and Electronic Engineering, Okayama University, 3-1-1 Tsushima-naka, Okayama 700-8530, Japan Email: [email protected], URL: http://www.mat.elec.okayama-u.ac.jp
Hiroo Totsuji
Affiliation:
Department of Electrical and Electronic Engineering, Okayama University, 3-1-1 Tsushima-naka, Okayama 700-8530, Japan
Chieko Totsuji
Affiliation:
Department of Electrical and Electronic Engineering, Okayama University, 3-1-1 Tsushima-naka, Okayama 700-8530, Japan
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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 = 1000K, 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 (<122>) nanocrystals, surface structures formed before sintering affect significantly the grainboundary formation.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 581: Symposium F – Nanophase & Nanocomposite Materials II , 1999 , 673
Copyright
Copyright © Materials Research Society 2000

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References

REFERENCES

1.E.g., IEEE Trans. Elec. Dev. (Special Issue) Vol. 46 (3) (1999); Silicon Carbide Ceramics - I:Fundamental and Solid Reaction, edited by S. Somiya and Y. Inomata (Elsevier Applied Science, London and New York, 1991).Google Scholar
2. Nanophase and Nanocomposite Materials II, edited by Komarneni, S., Paker, J. C., and Wollenberger, H. J., Mater. Res. Soc. Symp. Proc. vol. 457 (MRS, 1997).Google Scholar
3. Tight-Binding Approach to Computational Materials Science, edited by Turchi, P., Gonis, A., Colombo, L., Mater. Res. Soc. Symp. Proc. vol. 491 (MRS, 1998).Google Scholar
4. Goedecker, S. and Colombo, L., Phys. Rev. Lett. 73, 122 (1994).Google Scholar
5. Kohyama, M. et al., J. Phys. Condens. Matter 2, 7791 (1990); ibid. 2, 7809 (1990); J. Robertoson, Phil. Mag. B 66, 615 (1992); D. Sanchez-Portal et al., Solid State Comm. 95, 685 (1995)Google Scholar
6. Mercer, J. L., Phys. Rev. B 54, 4650 (1996).Google Scholar
7. Chang, K. J. and Cohen, M. L., Phys. Rev. B 35, 8196 (1987).Google Scholar
8. Goodwin, L., Skinner, A. J., and Pettifor, D. G., Europhys. Lett. 9, 701 (1989).Google Scholar