Molecular dynamics study of the solidification process in alkali halide cluster

Takahiro Koishi, Kenji Yasuoka, Tetsu Narumi, Ryutaro Susukita, Hideaki Furusawa, Toshikazu Ebisuzaki

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

Molecular dynamics (MD) simulations of the solidification process of an NaCl cluster are carried out. Voronoi analysis is employed to distinguish a crystal nucleus from molten NaCl. In the early stage of simulation, some small solid clusters of size smaller than the critical nucleus size are repeatedly formed and broken. Under the low-temperature condition (T = 700 K), in the later stage of the simulation, a polycrystal NaCl solid, in which two or three large solid grains survive, appears. Under the high-temperature condition (T = 740 K), one large single crystal cluster is formed. All simulations of this work are performed in a special-purpose computer for MD simulation, called MDGRAPE-2.

Original languageEnglish
Pages (from-to)332-336
Number of pages5
JournalJournal of Non-Crystalline Solids
Volume312-314
DOIs
Publication statusPublished - 2002 Oct

Fingerprint

Alkali halides
alkali halides
solidification
Solidification
Molecular dynamics
molecular dynamics
simulation
Polycrystals
Computer simulation
Molten materials
nuclei
Single crystals
polycrystals
Temperature
Crystals
single crystals
crystals

ASJC Scopus subject areas

  • Ceramics and Composites
  • Electronic, Optical and Magnetic Materials

Cite this

Molecular dynamics study of the solidification process in alkali halide cluster. / Koishi, Takahiro; Yasuoka, Kenji; Narumi, Tetsu; Susukita, Ryutaro; Furusawa, Hideaki; Ebisuzaki, Toshikazu.

In: Journal of Non-Crystalline Solids, Vol. 312-314, 10.2002, p. 332-336.

Research output: Contribution to journalArticle

Koishi, Takahiro ; Yasuoka, Kenji ; Narumi, Tetsu ; Susukita, Ryutaro ; Furusawa, Hideaki ; Ebisuzaki, Toshikazu. / Molecular dynamics study of the solidification process in alkali halide cluster. In: Journal of Non-Crystalline Solids. 2002 ; Vol. 312-314. pp. 332-336.
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