We use classical molecular dynamics simulation techniques to study how point defects aggregate to form extended defects in silicon. We have found that ⟨110⟩ chains of alternating interstitials and bond defects, a generalization of the Si di-interstitial structure, are metastable at room temperature but spontaneously transform into {311} defects when annealed at higher temperatures. Obtained atomic configurations and energetics are in good agreement with experiments and previous theoretical calculations. We have found a {311} structural unit which consists of two interstitial chains along ⟨110⟩ but arranged differently with respect to the known {311} units.
DOI: 10.1103/PhysRevB.78.193201
PDF: Structural transformations from point to extended defects in silicon: A molecular dynamics study
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