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Tight-Binding Molecular Dynamics Simulations on Point Defects Diffusion and Interactions in Crystalline Silicon

Published online by Cambridge University Press:  21 February 2011

M. tang ,
L. colombo  and
T. Diaz De La Rubia
M. tang
Affiliation:
Lawrence Livermore National Laboratory, P.O.Box 808, L-268, Livermore, CA 94550
L. colombo
Affiliation:
INFM and Dipartimento di Fisica, Università di Milano, via Celoria 16, 20133 Milano (Italy).
T. Diaz De La Rubia
Affiliation:
Lawrence Livermore National Laboratory, P.O.Box 808, L-268, Livermore, CA 94550
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Abstract

Tight-binding molecular dynamics (TBMD) simulations are performed (i) to evaluate the formation and binding energies of point defects and defect clusters, (ii) to compute the diffusivity of self-interstitial and vacancy in crystalline silicon, and (iii) to characterize the diffusion path and mechanism at the atomistic level. In addition, the interaction between individual defects and their clustering is investigated.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 396: Symposium A – Ion-Solid Interactions for Materials Modification and Processing , 1995 , 33
Copyright
Copyright © Materials Research Society 1996

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