Lattice trapping and surface reconstruction for silicon cleavage on (111). Ab-initio quantum molecular dynamics calculations

John Spence, Y. M. Huang, O. Sankey

Research output: Contribution to journalArticle

73 Scopus citations

Abstract

This paper describes calculations by ab-initio quantum molecular dynamics methods of the dependence of lattice trapping energies on applied load for cracks running on (111) in silicon. A type of flexible boundary condition is used in which outer atom positions are relaxed using an empirical interatomic potential, while inner atoms are treated ab-initio. The form of the surface reconstruction which results from cleavage is also predicted for both the shuffle and glide cleavages. The fractional range of loads Kmax/Kmin in the lattice trapping range (without kinks is found to be 1.31 and the energy barrier to the advance of a straight crack line along [110] is found to be 0.24 eV per surface atom.

Original languageEnglish (US)
Pages (from-to)2815-2824
Number of pages10
JournalActa Metallurgica Et Materialia
Volume41
Issue number10
DOIs
StatePublished - Oct 1993

ASJC Scopus subject areas

  • Engineering(all)

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