Hostname: page-component-7b7567c8c-tnzcf Total loading time: 0 Render date: 2026-11-14T04:13:21.429Z Has data issue: false hasContentIssue false
  • English
  • Français

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: tsuruta@elec.okayama-u.ac.Jp, 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
Get access

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.

Information

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

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

Article purchase

Temporarily unavailable

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