Molecular dynamics simulation of oxygen in silicon melt

Koichi Kakimoto, Shin Kikuchi, Hiroyuki Ozoe

Research output: Contribution to journalArticle

4 Citations (Scopus)

Abstract

Molecular dynamic simulation of an oxygen atom in silicon crystal and the melt was carried out to obtain the diffusion constants of oxygen in the melt. The simulation using mixed potential in the melt, in which an oxygen atom and 216 silicon atoms were taken into account has been carried out. Vibration frequencies of oxygen and vacancy-oxygen (V-O) pair in the crystal have been calculated. Calculated frequency of oxygen and V-O pair were 1000 and 820 cm-1, respectively, while the experimental results which were obtained from Fourier transform spectra of infrared absorption (FTIR) are 1100 and 830 cm-1, respectively. Oxygen diffusion constant was obtained in an elevated temperature of 1700 K. Calculated diffusion constant of oxygen in the melt was 1 × 10-4 cm2/s.

Original languageEnglish
Pages (from-to)114-119
Number of pages6
JournalJournal of Crystal Growth
Volume198-199
Issue numberPART I
DOIs
Publication statusPublished - Jan 1 1999

Fingerprint

Silicon
Molecular dynamics
Oxygen
molecular dynamics
Computer simulation
silicon
oxygen
simulation
Oxygen vacancies
Atoms
oxygen atoms
Crystals
Infrared absorption
infrared absorption
crystals
Fourier transforms
vibration
atoms

All Science Journal Classification (ASJC) codes

  • Condensed Matter Physics
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

Molecular dynamics simulation of oxygen in silicon melt. / Kakimoto, Koichi; Kikuchi, Shin; Ozoe, Hiroyuki.

In: Journal of Crystal Growth, Vol. 198-199, No. PART I, 01.01.1999, p. 114-119.

Research output: Contribution to journalArticle

Kakimoto, Koichi ; Kikuchi, Shin ; Ozoe, Hiroyuki. / Molecular dynamics simulation of oxygen in silicon melt. In: Journal of Crystal Growth. 1999 ; Vol. 198-199, No. PART I. pp. 114-119.
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