Abstract
High-quality semiconductor crystals can be produced by solid-phase epitaxial growth at the amorphous-crystal interface. Despite extensive experimental studies, the microscopic mechanisms that lead to crystallization are not known. Molecular-dynamics simulations of a Si(001) amorphous-crystal interface, using an accurate empirical interatomic potential, give an activation energy (for $Tg950\mathrm{K})$ and a shape for the activated state that are in reasonable agreement with experimental measurements. Analysis of the simulations reveals complex microscopic mechanisms involving one or several consecutive atomic rearrangement steps; the unanticipated level of complexity casts doubt on the common viewpoint of a unique mechanism.
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