Molecular-dynamics simulations of nucleation and crystallization in supercooled liquid silicon

Temperature-gradient effects

Teruaki Motooka, Shinji Munetoh

Research output: Contribution to journalArticle

33 Citations (Scopus)

Abstract

We have investigated atomistic processes of nucleation and crystallization in supercooled liquid silicon (Si) based on molecular-dynamics (MD) simulations using the Tersoff potential. MD cells composed of up to 8192 Si atoms were heated to produce melted Si, and then melted Si was quenched under various supercooled conditions with or without a temperature gradient and the corresponding nucleation processes were visualized. The critical nucleation radius was determined as a function of the amount of supercooling ΔT and it was found to be inversely proportional to ΔT. It was also found, in the case of supercooling under a linear temperature gradient, that nucleation first occurred at the lower-temperature region and then crystallization proceeded toward the high-temperature region with the (111) surface mostly parallel to the temperature gradient.

Original languageEnglish
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume69
Issue number7
DOIs
Publication statusPublished - Feb 20 2004

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Silicon
Crystallization
Thermal gradients
Molecular dynamics
temperature gradients
Nucleation
nucleation
crystallization
molecular dynamics
Supercooling
Computer simulation
Liquids
silicon
supercooling
liquids
simulation
Atoms
Temperature
radii
cells

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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abstract = "We have investigated atomistic processes of nucleation and crystallization in supercooled liquid silicon (Si) based on molecular-dynamics (MD) simulations using the Tersoff potential. MD cells composed of up to 8192 Si atoms were heated to produce melted Si, and then melted Si was quenched under various supercooled conditions with or without a temperature gradient and the corresponding nucleation processes were visualized. The critical nucleation radius was determined as a function of the amount of supercooling ΔT and it was found to be inversely proportional to ΔT. It was also found, in the case of supercooling under a linear temperature gradient, that nucleation first occurred at the lower-temperature region and then crystallization proceeded toward the high-temperature region with the (111) surface mostly parallel to the temperature gradient.",
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