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  is found to be 0.24 eV per surface atom.
|Original language||English (US)|
|Number of pages||10|
|Journal||Acta Metallurgica Et Materialia|
|State||Published - Oct 1993|
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