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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: 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
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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

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