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Molecular Dynamics Simulation of Impurities in Nanocrystalline Diamond Grain Boundaries

Published online by Cambridge University Press:  10 February 2011

Michael Sternberg
Affiliation:
Universität-GH Paderborn, Fachbereich Physik, Theoretiche Physik, D-33098 Paderborn, Germany
Peter Zapoll
Affiliation:
Materials Science and Chemistry Divisions, Argonne National Laboratory, Argonne, IL 60439
Thomas Frauenheim
Affiliation:
Universität-GH Paderborn, Fachbereich Physik, Theoretiche Physik, D-33098 Paderborn, Germany
Dieter M. Gruen
Affiliation:
Materials Science and Chemistry Divisions, Argonne National Laboratory, Argonne, IL 60439
Larry A. Curtiss
Affiliation:
Materials Science and Chemistry Divisions, Argonne National Laboratory, Argonne, IL 60439
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Abstract

Nanocrystalline diamond films grown on Si substrates at 800°C from hydrogen-poorplasmas have a number of highly desirable mechanical and electronic properties. Impurities were found by SIMS measurements to be uniformly distributed throughout the thickness of the films at a level of 1017–1018 cm−3. It is likely that the impurities are located at the grain boundaries, which play a crucial role in controlling important characteristics of the films, such as electrical conductivity and electron emission. Density-functional based tight-binding (DFTB) molecular dynamics simulations were performed for diamond high-energy high-angle (100) twist grain boundaries with impurities such as N, Si and H

Type
Research Article
Copyright
Copyright © Materials Research Society 2000

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References

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