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Large-Scale Molecular Dynamics Simulations of Interstitial Defect Diffusion in Silicon

  • David A. Richie (a1), Jeongnim Kim (a2), Richard Hennig (a3), Kaden Hazzard (a3), Steve Barr (a3) and John W. Wilkins (a3)...

The simulation of defect dynamics and evolution is a technologicaly relevant challenge for computational materials science. The diffusion of small defects in silicon unfolds as a sequence of structural transitions. The relative infrequency of transition events requires simulation over extremely long time scales. We simulate the diffusion of small interstitial clusters (I1, I2, I3) for a range of temperatures using large-scale molecular dynamics (MD) simulations with a realistic tight-binding potential. A total of 0.25 μ sec of simulation time is accumulated for the study. A novel real-time multiresolution analysis (RTMRA) technique extracts stable structures directly from the dynamics without structural relaxation. The discovered structures are relaxed to confirm their stability.

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1. N.E.B. Cowen et. al., Phys. Rev. Lett. 82. 4460 (1999).

2. N. Arai , S. Takeda , and M. Kohyama , Phys. Rev. Lett. 78, 4265 (1997).

3. J. Kim , F. Kirchhoff , W.G. Aulbur , J.W. Wilkins , and F.S. Kjam , Phys. Rev. Lett. 83, 1990 (1999).

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8. D.A. Richie , J. Kim , J.W. Wilkins , MRS Proceedings 677, AA5 (2001).

10. A. Bongiorno , L. Colombo , F. Cargnoni , C. Gatti and M. Rosati , Europhysics Letters 50, 608 (2000).

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MRS Online Proceedings Library (OPL)
  • ISSN: -
  • EISSN: 1946-4274
  • URL: /core/journals/mrs-online-proceedings-library-archive
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