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Surface Chemistry of CVD Diamond: Linking the Nanoscale and Mesoscale Modelling Hierarchies

Published online by Cambridge University Press:  10 February 2011

I.I. Oleinik ,
D.G. Pettifor ,
A.P. Sutton ,
C.C. Battaile ,
D.J. Srolovitz  and
J.E. Butler
A.P. Sutton
Affiliation:
Department of Materials, University of Oxford, Parks Rd, Oxford OX1 3PH, UK
C.C. Battaile
Affiliation:
Sandia National Laboratories, Albuquerque, NM
D.J. Srolovitz
Affiliation:
Department of Materials Science and Engineering, University of Michigan, Ann Arbor, MI
J.E. Butler
Affiliation:
Gas/Surface Dynamics Section, Naval Research Laboratory, Washington, DC
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Abstract

The β-scission growth mechanism at the diamond (100) (2×1) surface is studied by a combination of nanoscale ab-initio LDA/GGA and semiempirical tight-binding techniques to provide the necessary input into the mesoscale variable time step Kinetic Monte-Carlo (KMC) simulations of CVD diamond growth. The reaction path of the beta-scission reaction is critically examined and the activation barrier of the reverse etching of the methylene adsorbate is deduced. Our quantum mechanical calculations support a previous semiempirical PM3 study confirming that the molecular mechanics values for the entalphy of the reaction are a factor of 2 wrong. This conclusion provides strong support for the preferential etching mechanism introduced into KMC to predict experimentally measured growth rates.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 538: Symposium J – Multiscale Modelling of Materials , 1998 , 275
Copyright
Copyright © Materials Research Society 1999

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