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Large-Scale Molecular Dynamics Simulations of Interstitial Defect Diffusion in Silicon

Published online by Cambridge University Press:  01 February 2011

David A. Richie ,
Jeongnim Kim ,
Richard Hennig ,
Kaden Hazzard ,
Steve Barr  and
John W. Wilkins
David A. Richie
Affiliation:
High Performance Technologies, Inc., Aberdeen, MD, U.S.A.
Jeongnim Kim
Affiliation:
NCSA/MCC, University of Illinois at Urbana-Champaign, Urbana, IL, U.S.A.
Richard Hennig
Affiliation:
Department of Physics, Ohio State University, Columbus, OH, U.S.A.
Kaden Hazzard
Affiliation:
Department of Physics, Ohio State University, Columbus, OH, U.S.A.
Steve Barr
Affiliation:
Department of Physics, Ohio State University, Columbus, OH, U.S.A.
John W. Wilkins
Affiliation:
Department of Physics, Ohio State University, Columbus, OH, U.S.A.
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Abstract

The simulation of defect dynamics and evolution is a technologicaly relevant challenge for computational materials science. The diffusion of small defects in silicon unfolds as a sequence of structural transitions. The relative infrequency of transition events requires simulation over extremely long time scales. We simulate the diffusion of small interstitial clusters (I1, I2, I3) for a range of temperatures using large-scale molecular dynamics (MD) simulations with a realistic tight-binding potential. A total of 0.25 μ sec of simulation time is accumulated for the study. A novel real-time multiresolution analysis (RTMRA) technique extracts stable structures directly from the dynamics without structural relaxation. The discovered structures are relaxed to confirm their stability.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 731: Symposium W – Modeling and Numerical Simulation of Materials Behavior and Evolution , 2002 , W9.10
Copyright
Copyright © Materials Research Society 2002

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