Amorphous structure of grain boundaries and grain junctions in nanocrystalline silicon by molecular-dynamics simulations

Journal Article · Fri Feb 28 23:00:00 EST 1997 · Acta Materialia

DOI:https://doi.org/10.1016/S1359-6454(96)00236-4· OSTI ID:483615

Keblinski, P; Phillpot, S R; Wolf, D ^[1]; Gleiter, H ^[2]

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1. Argonne National Lab., IL (United States). Materials Science Div.
2. Forschungszentrum Karlsruhe (Germany)

Molecular-dynamics simulations using the Stillinger-Weber three-body potential are used to synthesize fully dense nanocrystalline silicon with a grain size up to 7.3 nm by crystallization from the melt. The structures of the highly constrained grain boundaries, triple lines and point grain junctions are found to be highly disordered and similar to the structure of amorphous silicon. These results suggest that nanocrystalline silicon may be treated as a two-phase system, namely, an ordered crystalline phase in the grain interiors connected by an amorphous, intergranular glue-like phase.

• Research Organization: Argonne National Laboratory (ANL), Argonne, IL
• Sponsoring Organization: USDOE, Washington, DC (United States); Deutsche Forschungsgemeinschaft, Bonn (Germany)
• DOE Contract Number: W-31109-ENG-38
• OSTI ID: 483615
• Journal Information: Acta Materialia, Journal Name: Acta Materialia Journal Issue: 3 Vol. 45; ISSN 1359-6454; ISSN ACMAFD
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
AMORPHOUS STATE
ATOMIC MODELS
CRYSTALLIZATION
GRAIN SIZE
MICROSTRUCTURE
ORDER PARAMETERS
SILICON
SIMULATION