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Point defect Production, Geometry and Stability in Silicon: a Molecular Dynamics Simulation Study

Authors: Caturla, M.J.; Rubia, T.D. de la; Gilmer, G.H.;

Point defect Production, Geometry and Stability in Silicon: a Molecular Dynamics Simulation Study

Abstract

ABSTRACTWe present results of molecular dynamics computer simulation studies of the threshold energy for point defect production in silicon. We employ computational cells with 8000 atoms at ambient temperature of 10 K that interact via the Stillinger-Weber potential. Our simulations address the orientation dependence of the defect production threshold as well as the structure and stability of the resulting vacancy-interstitial pairs. Near the <111> directions, a vacancy-tetrahedral-interstitial pair is produced for 25 eV recoils. However, at 30 eV recoil energy, the resulting interstitial is found to be the <110> split dumbbell configuration. This Frenkel pair configuration is lower in energy than the former by 1.2 eV. Moreover, upon warming of the sample from 10 K the tetrahedral interstitial converts to a <110> split before finally recombining with the vacancy. Along <100> directions, a vacancy-<110> split interstitial configuration is found at the threshold energy of 22 eV. Near <110> directions, a wide variety of closed replacement chains are found to occur for recoil energies up to 45 eV. At 45 eV, the low energy vacancy-<110> split configuration is found. At 300 K, the results are similar. We provide details on the atomic structure and relaxations near these defects as well as on their mobilities.

Country
United States
Keywords

Point Defects, Silicon, 36 Materials Science, Frenkel Defects, Threshold Energy, Physical Radiation Effects

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
16
Average
Top 10%
Average
bronze
Related to Research communities
Energy Research