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Diamond CVD Growth Mechanisms and Reaction Rates From First-Principles

Published online by Cambridge University Press:  10 February 2011

I.I Oleinik ,
D.G. Pettifor ,
A.P. Sutton ,
C.C. Battaile ,
D.J. Srolovitz ,
J.E. Butler ,
D.S. Dandy ,
S.J. Harris  and
M.P. D'evelyn
A.P. Sutton
Affiliation:
Department of Materials, Oxford University, Oxford OX1 3PH, UK
C.C. Battaile
Affiliation:
Sandia National Laboratories, Albuquerque, NM
D.J. Srolovitz
Affiliation:
Princeton University, Princeton, NJ
J.E. Butler
Affiliation:
Naval Research Laboratory, Washington, DC
D.S. Dandy
Affiliation:
Colorado State University, Fort Collins, CO
S.J. Harris
Affiliation:
Ford Scientific Research Laboratory, Deaborn, MI
M.P. D'evelyn
Affiliation:
GE Corporate Research and Development, Schenectady, NY
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Abstract

CVD diamond is an enabling material for diverse applications. In recent years, multiscale modelling of CVD growth in conjunction with experimental studies of the deposition processes has made a substantial progress towards our understanding of the fundamental growth chemistry and material quality. Macroscopic gas phase simulations of the CVD reactor, the mesoscale kinetic Monte-Carlo (KMC) modelling of the crystal growth and nanoscale modelling of the surface chemistry are three main legs in the multiscale hierarchy. In the framework of this methodology we have performed first-principles quantum mechanical calculations of bonding and reaction kinetics of the elementary growth processes and provided critical input in the form of atomistic growth mechanisms and reaction rates for the mesoscale KMC modelling of CVD diamond growth. A key success was achieved by combining first-principles and Monte Carlo studies to elucidate (100) growth mechanisms that have perplexed the diamond growth community for many years.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 616: Symposium I – New Methods, Mechanisms & Models of Vapor Deposition , 2000 , 123
Copyright
Copyright © Materials Research Society 2000

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