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Atomistic Simulation of Nanocrystalline Materials

Published online by Cambridge University Press:  15 February 2011

D. Wolf,
S. R. Phillpot and
P. Keblinski
D. Wolf
Affiliation:
E-mail address: Dieter_Wolf@qmgate.anl.gov.
S. R. Phillpot
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439.
P. Keblinski
Affiliation:
Materials Science Division, Argonne National Laboratory, Argonne, IL 60439.
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Abstract

Atomistic simulations show that high-energy grain boundaries in nanocrystalline copper and nanocrystalline silicon are highly disordered. In the case of silicon the structures of the grain boundaries are essentially indistinguishable from that of bulk amorphous silicon. Based on a free-energy argument, we suggest that below a critical grain size nanocrystalline materials should be unstable with respect to the amorphous phase.

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