TY - JOUR
T1 - Molecular dynamics study of the solidification process in alkali halide cluster
AU - Koishi, Takahiro
AU - Yasuoka, Kenji
AU - Narumi, Tetsu
AU - Susukita, Ryutaro
AU - Furusawa, Hideaki
AU - Ebisuzaki, Toshikazu
PY - 2002/10
Y1 - 2002/10
N2 - 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.
AB - 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.
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U2 - 10.1016/S0022-3093(02)01710-6
DO - 10.1016/S0022-3093(02)01710-6
M3 - Article
AN - SCOPUS:0036787135
VL - 312-314
SP - 332
EP - 336
JO - Journal of Non-Crystalline Solids
JF - Journal of Non-Crystalline Solids
SN - 0022-3093
ER -