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Dynamics of Dissociated Dislocations in SI: A Micro-Meso Simulation Methodology

Published online by Cambridge University Press:  10 February 2011

W. Cai ,
V.V. Bulatov ,
J.F. Justo ,
S. Yip  and
A.S. Argon
W. Cai
Affiliation:
Department of Nuclear Engineering, MIT, Cambridge, MA 02139
V.V. Bulatov
Affiliation:
Lawrence Livermore National Laboratory, Livermore, CA 94550
J.F. Justo
Affiliation:
Instituto de Fisica da Universidade de Sao Paulo, Sao Paulo, Brazil
S. Yip
Affiliation:
Department of Nuclear Engineering, MIT, Cambridge, MA 02139
A.S. Argon
Affiliation:
Department of Mechanical Engineering, MIT, Cambridge, MA 02139
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Abstract

The theory of dislocation motion in materials with high Peierls stress relates dislocation mobility to the underlying kink mechanisms. While one has been able to describe certain qualitative features of dislocation behavior, important details of the atomic core mechanisms are lacking. We present a hybrid micro-meso approach to modeling the mobility of a single dislocation in Si in which the energetics of defect cores and kink mechanisms are treated by atomistic simulation, while dislocation motion under applied stress and at finite temperature is described through kinetic Monte Carlo. Three important aspects pertaining to treating the details of local structure and dynamics of kinks are incorporated in our approach: (1) Realistic complexity of (multiple) kink mechanisms in the dislocation core. (2) Full Peach-Koehler formalism for treatment of curved dislocation. (3) Detailed investigation of interaction between partials. This simulation methodology is used to calculate micron-scale dislocation mobility, with no adjustable parameters; specifically we obtain temperature and stress dependent velocity results that can be compared with experimental measurements.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 538: Symposium J – Multiscale Modelling of Materials , 1998 , 69
Copyright
Copyright © Materials Research Society 1999

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