Relationship between nanocrystalline and amorphous microstructures by molecular dynamics simulation. Keblinski, P., Phillpot, S. R., Wolf, D., & Gleiter, H. Nanostructured Materials, 9(1-8):651--660, 1997. WOS:A1997XB96900133
doi  abstract   bibtex   
A recently developed molecular-dynamics simulation method for the growth of fully dense nanocrystalline materials by crystallization from the melt was used together with the Stillinger-Weber three-body potential to synthesize nanocrystalline silicon with a grain size up to 75 Angstrom. The structures of the highly-constrained grain boundaries (GBs), triple lines and point grain junctions were found to be highly disordered and similar to the structure of amorphous silicon. These and our earlier results for fcc metals suggest that a nanocrystalline microstructure may be viewed as a two-phase system, namely an ordered crystalline phase in the grain interiors connected by an amorphous, intergranular, glue-like phase. The analysis of the structures of bicrystalline GBs in the same materials reveals the presence of an amorphous intergranular equilibrium phase only in the high-energy but not the low-energy GBs, suggesting that only high-energy boundaries are present in nanocrystalline microstructures. (C) 1997 Acta Metallurgica Inc.
@article{ keblinski_relationship_1997,
  title = {Relationship between nanocrystalline and amorphous microstructures by molecular dynamics simulation},
  volume = {9},
  issn = {0965-9773},
  doi = {10.1016/S0965-9773(97)00144-X},
  abstract = {A recently developed molecular-dynamics simulation method for the growth of fully dense nanocrystalline materials by crystallization from the melt was used together with the Stillinger-Weber three-body potential to synthesize nanocrystalline silicon with a grain size up to 75 Angstrom. The structures of the highly-constrained grain boundaries ({GBs}), triple lines and point grain junctions were found to be highly disordered and similar to the structure of amorphous silicon. These and our earlier results for fcc metals suggest that a nanocrystalline microstructure may be viewed as a two-phase system, namely an ordered crystalline phase in the grain interiors connected by an amorphous, intergranular, glue-like phase. The analysis of the structures of bicrystalline {GBs} in the same materials reveals the presence of an amorphous intergranular equilibrium phase only in the high-energy but not the low-energy {GBs}, suggesting that only high-energy boundaries are present in nanocrystalline microstructures. (C) 1997 Acta Metallurgica Inc.},
  number = {1-8},
  journal = {Nanostructured Materials},
  author = {Keblinski, P. and Phillpot, S. R. and Wolf, D. and Gleiter, H.},
  year = {1997},
  note = {{WOS}:A1997XB96900133},
  pages = {651--660}
}

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