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The Vibrational Properties of Ultrananocrystalline Diamond Based on Molecular dynamics Simulations

Published online by Cambridge University Press:  14 February 2012

Shashishekar P. Adiga ,
Vivekananda P. Adiga ,
Robert W. Carpick  and
Donald W. Brenner
Shashishekar P. Adiga
Affiliation:
Kodak Research Laboratories, Eastman Kodak Company, Rochester, NY 14650, U.S.A.
Vivekananda P. Adiga
Affiliation:
School of Applied and Engineering Physics, Cornell University, Ithaca, NY 14853, U.S.A.
Robert W. Carpick
Affiliation:
Department of Mechanical Engineering and Applied Mechanics, University of Pennsylvania, Philadelphia, PA 19104, U.S.A.
Donald W. Brenner
Affiliation:
Department of Materials Science and Engineering, North Carolina State University, Raleigh, NC 27695, U.S.A.
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Abstract

We investigate the vibrational properties of ultrananocrystalline diamond (UNCD) using molecular dynamics simulations. We compare the vibrational spectra of two UNCD models of average grain size 2 and 4 nm with single crystal diamond and an isolated nanodiamond (ND) particle. The vibrational spectra of the ND particle and UNCD models exhibit the effect of phonon confinement as well as undercoordinated atoms at the surface/interfaces. This is further reflected in the specific heat of UNCD models and the ND particle that showed enhancements over that of single crystal diamond. The excess specific heat in UNCD models in comparison to single crystal diamond is found to be maximum at approximately 350 K.

Keywords

diamondnanostructuresimulation
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1404: Symposium W – Phonons in Nanomaterials–Theory, Experiments and Applications , 2012 , mrsf11-1404-w01-03
Copyright
Copyright © Materials Research Society 2012

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References

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