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

  • Manabu Ishimaru (a1) and Teruaki Motooka (a1)

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.

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