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Journal of Structural Chemistry

2008 year, number 5

structure modification in crystallizations according to molecular dynamic simulations of NaCl CLUSTERS

Y. G. Bushuev, S. V. Davletbaeva
Keywords: structure of metastable liquids, nucleation, nucleation kinetics, crystallization, computer simulation of liquids
Pages: 901-906


A simulation of crystallization and a structural study of an overcooled NaCl melt are reported. A criterion is suggested for classifying the structural states of ions in the transition mode of nucleation. It is shown that in the bulk of overcooled liquid, short-lived crystal phase germs appear and vanish. A distribution of the critical clusters according to form and size was found. It was assumed that crystal growth occurred by collective synchronization of particle motions in crystal and liquid near the interface. The NaCl nanocrystals formed during nucleation are cubic crystals with clear-cut faces and edges. Overcooling the liquid to a greater extent led to the formation of defective polycrystalline structures.