Molecular dynamics analysis on diffusion of point defects

K. Kakimoto, T. Umehara, H. Ozoe

研究成果: Contribution to journalConference article査読

8 被引用数 (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.

ジャーナルJournal of Crystal Growth
出版ステータス出版済み - 3 1 2000
イベント8th International Conference on Defects-Recognition, Imaging and Physics in Semiconductors - Narita, Jpn
継続期間: 9 15 19999 18 1999

All Science Journal Classification (ASJC) codes

  • 凝縮系物理学
  • 無機化学
  • 材料化学


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