Molecular dynamics analysis on diffusion of point defects

K. Kakimoto, T. Umehara, H. Ozoe

Research output: Contribution to journalConference articlepeer-review

8 Citations (Scopus)


Molecular dynamics simulation was carried out to estimate diffusion constants and mechanism of point defects such as a single vacancy and a self-interstitial atom under hydrostatic pressure. The Stillinger-Weber potential was used-as a model potential, which is widely accepted for modeling of silicon crystals and melts. We obtained the following results on a self-interstitial atom from the calculation. (1) Diffusion constants of self-interstitial are almost independent of pressure in the range from -50 to +50 kbar. (2) A self-interstitial atom diffuses with the formation of dumbbell structure, which is aligned in [1 1 0] direction. For single vacancy, the following clarified. (1) Diffusion constants of vacancy are also independent of pressure in the range from -40 to +40 kbar. (2) A vacancy diffuses with a switching mechanism to the nearest-neighbor atoms in lattice site.

Original languageEnglish
Pages (from-to)54-59
Number of pages6
JournalJournal of Crystal Growth
Issue number1
Publication statusPublished - Mar 1 2000
Event8th International Conference on Defects-Recognition, Imaging and Physics in Semiconductors - Narita, Jpn
Duration: Sept 15 1999Sept 18 1999

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Inorganic Chemistry
  • Materials Chemistry


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