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Comparison of the Structure of Grain Boundaries in Silicon and Diamond by Molecular-Dynamics Simulations

Published online by Cambridge University Press:  10 February 2011

P. Keblinski ,
S. R. Phillpot ,
D. Wolf  and
H. Gleiter
P. Keblinski
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439, USA. Forschungszentrum Karlsruhe, 76021 Karlsruhe, Germany.
S. R. Phillpot
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439, USA.
D. Wolf
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439, USA.
H. Gleiter
Affiliation:
Forschungszentrum Karlsruhe, 76021 Karlsruhe, Germany.
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Abstract

Molecular-dynamics simulations were used to synthesize nanocrystalline silicon with a grain size of up to 75 Å by crystallization of randomly misoriented crystalline seeds from the melt. The structures of the highly-constrained interfaces in the nanocrystal were found to be essentially indistinguishable from those of high-energy bicrystalline grain boundaries (GBs) and similar to the structure of amorphous silicon. Despite disorder, these GBs exhibit predominantly four-coordinated (sp3-like) atoms and therefore have very few dangling bonds. By contrast, the majority of the atoms in high-energy bicrystalline GBs in diamond are three-coordinated (sp2-like). Despite the large fraction of three-coordinated GB carbon atoms, they are rather poorly connected amongst themselves, thus likely preventing any type of graphite-like electrical conduction through the GBs.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 472: Symposium I – Polycrystalline Thin Films - Structure, Texture, Properties..III , 1997 , 15
Copyright
Copyright © Materials Research Society 1997

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References

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