Molecular dynamics simulations, using the Stillinger-Weber 3-body potential, were used to model fully dense nanocrystalline Si (with a grain size of up to 7.3nm) during crystallization from the melt. The structures of the highly-constrained grain boundaries, triple lines and point grain junctions were found to be highly disordered (and similar to the structure of amorphous Si). It was suggested that nanocrystalline Si could be treated as though it were a 2-phase system. That is: an ordered crystalline phase (in the grain interiors), connected by an amorphous (intergranular) glue-like phase.

P.Keblinski, S.R.Phillpot, D.Wolf, H.Gleiter: Acta Materialia, 1997, 45[3], 987-98