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 1

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Condensed Matter Physics
  • Materials Chemistry

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