Relationship between nanocrystalline and amorphous microstructures by molecular dynamics simulation
- Argonne National Lab., IL (United States)
- Forschungszentrum Karlsruhe GmbH Technik und Umwelt (Germany)
A recent molecular dynamics simulation method for growth of fully dense nanocrystalline materials crystallized from melt was used with the Stillinger-Weber three-body potential to synthesize nanocrystalline Si with a grain size up to 75{Angstrom}. 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 Si. These and 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. 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.
- Research Organization:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Organization:
- USDOE, Washington, DC (United States)
- DOE Contract Number:
- W-31-109-ENG-38
- OSTI ID:
- 399955
- Report Number(s):
- ANL/MSD/CP-90806; CONF-960753-3; ON: DE96014873
- Resource Relation:
- Conference: 3. international conference on nanostructured materials, Kona, HI (United States), 8-12 Jul 1996; Other Information: PBD: Aug 1996
- Country of Publication:
- United States
- Language:
- English
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