Molecular dynamics analysis on diffusion of point defects

Koichi Kakimoto, T. Umehara, H. Ozoe

Research output: Contribution to journalConference article

8 Citations (Scopus)

Abstract

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
Volume210
Issue number1
DOIs
Publication statusPublished - Mar 1 2000
Event8th International Conference on Defects-Recognition, Imaging and Physics in Semiconductors - Narita, Jpn
Duration: Sep 15 1999Sep 18 1999

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Point defects
Dynamic analysis
point defects
Vacancies
Molecular dynamics
interstitials
molecular dynamics
Atoms
atoms
Silicon
Hydrostatic pressure
hydrostatic pressure
Crystals
Computer simulation
silicon
estimates
crystals
simulation

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

Molecular dynamics analysis on diffusion of point defects. / Kakimoto, Koichi; Umehara, T.; Ozoe, H.

In: Journal of Crystal Growth, Vol. 210, No. 1, 01.03.2000, p. 54-59.

Research output: Contribution to journalConference article

Kakimoto, Koichi ; Umehara, T. ; Ozoe, H. / Molecular dynamics analysis on diffusion of point defects. In: Journal of Crystal Growth. 2000 ; Vol. 210, No. 1. pp. 54-59.
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