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Unstable Stacking Fault Free Energies in Silicon through Empirical Modeling

  • M. De Koning (a1), A. Antonelli (a2), Martin Z. Bazant (a3), Efthimios Kaxiras (a4) and J.F. Justo (a5)...


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.



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