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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)...
Abstract
Abstract

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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This list contains references from the content that can be linked to their source. For a full set of references and notes please see the PDF or HTML where available.

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).

4. J. Kim , F. Kirchhoff , J.W. Wilkins and F.S. Khan , Phys Rev. Lett. 84, 503 (2000).

5. S.K. Esteicher , M. Gharaibeh , P.A. Fedders and P. Ordejon , Phys. Rev. Lett. 86, 1247 (2001).

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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