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Structure, Energy, and Electronic Properties of the Σ = 13 {510} Tilt Grain Boundary Structure In Si

Published online by Cambridge University Press:  10 February 2011

J. R. Morris ,
Z.-Y. Lu ,
D. M. Ring ,
J.-B. Xiang ,
K.-M. Ho ,
C. Z. Wang  and
C.-L. Fu
J. R. Morris
Affiliation:
Ames Laboratory–U. S. Department of Energy, Department of Physics and Astronomy, Iowa State University, Ames, IA 50011
Z.-Y. Lu
Affiliation:
Ames Laboratory–U. S. Department of Energy, Department of Physics and Astronomy, Iowa State University, Ames, IA 50011
D. M. Ring
Affiliation:
Ames Laboratory–U. S. Department of Energy, Department of Physics and Astronomy, Iowa State University, Ames, IA 50011
J.-B. Xiang
Affiliation:
Ames Laboratory–U. S. Department of Energy, Department of Physics and Astronomy, Iowa State University, Ames, IA 50011
K.-M. Ho
Affiliation:
Ames Laboratory–U. S. Department of Energy, Department of Physics and Astronomy, Iowa State University, Ames, IA 50011
C. Z. Wang
Affiliation:
Ames Laboratory–U. S. Department of Energy, Department of Physics and Astronomy, Iowa State University, Ames, IA 50011
C.-L. Fu
Affiliation:
Metals and Ceramics Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831
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Abstract

We have examined a variety of structures for the {510} symmetric tilt boundary in Si, using first-principles calculations. These calculations show that the observed structure in Si is the lowest energy structure. This structure is more complicated than what is necessary to preserve four-fold coordination. We compare the results to classical and tight-binding models, in order to test these empirical approaches.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 492: Symposium S – Microscopic Simulation of Interfacial Phenomena in Solids… , 1997 , 127
Copyright
Copyright © Materials Research Society 1998

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References

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