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First-Principles Study of π-Bonded (100) Planar Defects in Diamond

Published online by Cambridge University Press:  10 February 2011

Peter Zapol ,
Larry A. Curtiss  and
Dieter M. Gruen
Peter Zapol
Affiliation:
Materials Science and Chemistry Divisions, Argonne National Laboratory, Argonne, IL 60559
Larry A. Curtiss
Affiliation:
Materials Science and Chemistry Divisions, Argonne National Laboratory, Argonne, IL 60559
Dieter M. Gruen
Affiliation:
Materials Science and Chemistry Divisions, Argonne National Laboratory, Argonne, IL 60559
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Abstract

A periodic density functional study of the high-energy π-bonded (100) stacking fault in diamond that can serve as a prototype of a twist grain boundary has been carried out. Information on formation energies, geometries and the electronic structure has been obtained. A single point electronic structure calculation of a ∑5 twist grain boundary based on the geometry taken from a molecular dynamics simulation has also been performed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 538: Symposium J – Multiscale Modelling of Materials , 1998 , 371
Copyright
Copyright © Materials Research Society 1999

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