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Unstable Stacking Fault Free Energies in Silicon through Empirical Modeling

Published online by Cambridge University Press:  15 February 2011

M. De Koning ,
A. Antonelli ,
Martin Z. Bazant ,
Efthimios Kaxiras  and
J.F. Justo
M. De Koning
Affiliation:
Department of Nuclear Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, 02139
A. Antonelli
Affiliation:
Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, Unicamp, 13083-970 Campinas, São Paulo, Brazil
Martin Z. Bazant
Affiliation:
Department of Mathematics, Massachusetts Institute of Technology, Cambridge, Massachusetts, 02139
Efthimios Kaxiras
Affiliation:
Department of Physics and Division of Engineering and Applied Sciences, Harvard University, Cambridge, Massachusetts 02138
J.F. Justo
Affiliation:
Instituto de Física da Universidade de São Paulo, CP 66318, CEP 05315-970 São Paulo, São Paulo, Brazil
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Abstract

The temperature dependence of unstable stacking fault free energies on glide and shuffle {111} planes in silicon is investigated using a finite temperature molecular dynamics approach which includes a full treatment of anharmonic vibrational effects. The results are compared to earlier zero temperature ab initio calculations in which finite temperature effects were estimated using a harmonic approximation to transition state theory (TST). The unstable stacking free energies are interpreted within the framework of Rice‘s dislocation nucleation criterium to characterize a possible change from shuffle to glide plane dominance in the context of dislocation nucleation processes at a sharp crack tip. Such a change may be related to the abrupt brittle-ductile transition observed in silicon.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 539: Symposium M – Fracture & Ductile vs. Brittle Behavior - Theory, Modelling… , 1998 , 175
Copyright
Copyright © Materials Research Society 1999

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