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Molecular Dynamics Simulations of Crystal Growth from Melted silicon: Defect Formation Processes

Published online by Cambridge University Press:  10 February 2011

Manabu Ishimaru
Affiliation:
Department of Materials Science and Engineering, Kyushu University, Hakozaki, Fukuoka 812-8581, Japan
Teruaki Motooka
Affiliation:
Department of Materials Science and Engineering, Kyushu University, Hakozaki, Fukuoka 812-8581, Japan
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Abstract

Molecular dynamics calculations have been performed to simulate crystal growth from melted silicon (Si) and defect formation processes based on the ordinary Langevin equation employing the Tersoff interatomic potential. The findings of this investigation are as follows: (i) The [110] bonds at the solid-liquid interface induce the eclipsed configurations or hexagonal Si structures which stabilize microfacets composed of the {111} planes. (ii) Defect formation during crystal growth processes is due to misorientations at the {111} interfaces which result in an “elementary” grown-in defect structure including five- and seven-member rings. (iii) The “elementary” grown-in defect migrates in c-Si by bond-switching motions during further crystal pulling or annealing.

Type
Research Article
Copyright
Copyright © Materials Research Society 1999

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