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Coexistence Of Two Carbon Phases At Grain Boundaries In Polycrystalline Diamond

Published online by Cambridge University Press:  15 February 2011

O. Shenderova  and
D. W. Brenner
O. Shenderova
Affiliation:
Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC 27695-7907
D. W. Brenner
Affiliation:
Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC 27695-7907
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Abstract

Energies and structures for two models of <001> tilt grain boundaries in diamond have been calculated using a many-body empirical bond-order potential. The first model contains all four-fold coordinate atoms. The second model is a two-phase system in which a graphitic region connects the diamond grains. At selected misorientation angles we predict that the two-phase structures are energetically competitive with the sp 3 bonded structures when the width of the graphitic regions exceed 10–15Å.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 442: Symposium E – Defects in Electronic Materials II , 1996 , 693
Copyright
Copyright © Materials Research Society 1997

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