Molecular dynamics study of the solidification process in alkali halide cluster

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

研究成果: Contribution to journalArticle査読

3 被引用数 (Scopus)

抄録

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.

本文言語英語
ページ(範囲)332-336
ページ数5
ジャーナルJournal of Non-Crystalline Solids
312-314
DOI
出版ステータス出版済み - 10 2002
外部発表はい

All Science Journal Classification (ASJC) codes

  • 電子材料、光学材料、および磁性材料
  • セラミックおよび複合材料
  • 凝縮系物理学
  • 材料化学

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