An ab initio study of the cleavage anisotropy in silicon

By Rubén Pérez, Peter Gumbsch. 2000

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Abstract Total-energy pseudopotential calculations are used to study the cleavage fracture processes in silicon. It is shown that bonds break continuously and cracks propagate easily on {111} and {110} planes provided crack propagation proceeds in the 〈 1 10〉 direction. In contrast, if the crack is driven in a 〈001〉 direction on a {110} plane the bond breaking process is discontinuous and associated with pronounced relaxations of the surrounding atoms. The discontinuous process is partly a result of some load sharing between the crack tip bond and the neighbouring bond, which results in a large lattice trapping. The different lattice trapping for different crack propagation directions can explain the experimentally observed cleavage anisotropy in silicon single crystals.

Subfields: Atomic and Molecular Physics, and Optics, Electrical and Electronic Engineering, Geophysics

View Paper: https://www.semanticscholar.org/paper/eac00bdb35ef52dc0a5e4884b3ca31ed9f9e7d2c

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