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Parallel Tight-Binding Simulations of Nanophase Ceramics: Atomic and Electronic Transport at Grain Boundaries

Published online by Cambridge University Press:  21 March 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, JAPANURL: http://www.mat.elec.okayama-u.ac.jp
Chieko Totsuji
Affiliation:
Department of Electrical and Electronic Engineering, Okayama University, 3-1-1 Tsushima-naka, Okayama 700-8530, JAPANURL: http://www.mat.elec.okayama-u.ac.jp
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Abstract

We report on tight-binding molecular dynamics (TBMD) of neck formation processes and atomistic and electronic diffusivity at grain boundaries of nanocrystalline silicon carbide. The TBMD simulations are based on an O(N) algorithm (the Fermi-operator expansion method) for calculating electronic contributions to energy and forces. The code has been fully parallelized on our PC-based parallel machines. The TBMD simulations of collision of SiC nanospheres show that the processes of neck formation depend strongly on contact angles between the two grains. Atomic diffusions are quite different in the necks formed with different angles. Also, the electronic transport property at grain boundary is investigated via a TB representation of an electronic diffusivity. A preliminary result on the diffusivity at a Σ=9 grain boundary of SiC indicates significant enhancement of electron mobility along the grain boundary.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 653: Symposium Z – Multiscale Modeling of Materials-2000 , 2000 , Z6.7.1
Copyright
Copyright © Materials Research Society 2001

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