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Self-Consistent Kinetic Lattice Monte Carlo

Published online by Cambridge University Press:  10 February 2011

Andrew Horsfield ,
Scott Dunham  and
Hideaki Fujitani
Andrew Horsfield
Affiliation:
Fujitsu European Centre for Information Technology, 2 Longwalk Road, Stockley Park, Uxbridge, UK
Scott Dunham
Affiliation:
Boston University, Department of Electrical and Computer Engineering, 8 St. Mary's Street, Boston, MA 02215
Hideaki Fujitani
Affiliation:
Fujitsu Laboratories Ltd., 10-1 Morinosato-Wakamiya, Atsugi 243-01, Japan
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Abstract

We present a brief description of a formalism for modeling point defect diffusion in crystalline systems using a Monte Carlo technique. The main approximations required to construct a practical scheme are briefly discussed, with special emphasis on the proper treatment of charged dopants and defects. This is followed by tight binding calculations of the diffusion barrier heights for charged vacancies. Finally, an application of the kinetic lattice Monte Carlo method to vacancy diffusion is presented.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 538: Symposium J – Multiscale Modelling of Materials , 1998 , 285
Copyright
Copyright © Materials Research Society 1999

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