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Phys. Rev. B 58, 12555 - 12558 (1998)

Finite-temperature molecular-dynamics study of unstable stacking fault free energies in silicon

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M. de Koning * and A. Antonelli
Instituto de Física Gleb Wataghin, Universidade Estadual de Campinas, Unicamp 13083-970, Campinas, São Paulo, Brazil

Martin Z. Bazant † and Efthimios Kaxiras
Department of Physics and Division of Applied Sciences, Harvard University, Cambridge, Massachusetts 02138

J. F. Justo
Instituto de Física da Universidade de São Paulo, CP 66318, CEP 05315-970 São Paulo, São Paulo, Brazil

Received 27 February 1998; revised 19 June 1998

We calculate the free energies of unstable stacking fault (USF) configurations on the glide and shuffle slip planes in silicon as a function of temperature, using the recently developed environment-dependent interatomic potential (EDIP). We employ the molecular dynamics (MD) adiabatic switching method with appropriate periodic boundary conditions and restrictions to atomic motion that guarantee stability and include volume relaxation of the USF configurations perpendicular to the slip plane. Our MD results using the EDIP model agree fairly well with earlier first-principles estimates for the transition from shuffle to glide plane dominance as a function of temperature. We use these results to make contact to brittle-ductile transition models.


©1998 The American Physical Society

URL: http://link.aps.org/doi/10.1103/PhysRevB.58.12555
DOI: 10.1103/PhysRevB.58.12555
PACS: 02.70.Ns, 65.50.+m, 62.20.Mk, 61.72.-y

* Present address: Department of Nuclear Engineering, MIT, Cambridge, MA 02139-4307.
† Present address: Department of Mathematics, MIT, Cambridge, MA 02139-4307.

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