Abstract
Approaches to describing the structure of metastable liquids are considered. A criterion for the classification of particles in a supercooled NaCl melt is suggested. The criterion is based on the Q6 method and structural features of salt crystals. It was applied to analyze the configurations of clusters calculated by the molecular dynamics method. The results were interpreted using classic nucleation theory and the probabilistic approach. It was shown that crystalline phase nuclei with subcritical sizes existed in a metastable liquid. The evolution of nucleus sizes follows a complex mechanism. Along with monomer attachment and detachment reactions, collective structural fluctuations play a noticeable role.
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References
D. Wu, in Solid State Physics, Ed. by H. Ehrenreich and F. Spaepen (Academic, New York, 1997), Vol. 50, p. 38.
L. F. Filobelo, O. Galkin, and P. G. Vekilov, J. Chem. Phys. 123, 014904 (2005).
G. A. Martynov, Zh. Fiz. Khim. 80(10), 1736 (2006) [Russ. J. Phys. Chem. 80 (10), 1538 (2006)].
F. H. Stillinger and T. A. Weber, Phys. Rev. A: At., Mol., Opt. Phys. 25, 978 (1982).
N. N. Medvedev, Voronoi-Delaunay Method in Studies of the Structure of Non-Metal Systems (Nauka, Novosibirsk, 2000) [in Russian].
A. V. Anikeenko and N. N. Medvedev, Zh. Strukt. Khim. 47, 273 (2006).
A. V. Kim and N. N. Medvedev, Zh. Strukt. Khim. 47, S144 (2006).
Yu. G. Bushuev and T. A. Dubinkina, Zh. Fiz. Khim. 70(9), 1628 (1996) [Russ. J. Phys. Chem. 70 (9), 1512 (1996)].
J. S. van Duijneveldt and D. Frenkel, J. Chem. Phys. 96, 4655 (1992).
P. R. Wolde and D. Frenkel, J. Chem. Phys. 104, 9932 (1996).
C. Valeriani, E. Sanz, and D. Frenkel, J. Chem. Phys. 122, 194501 (2005).
Y. Chushak and L. S. Bartell, J. Phys. Chem. A 104, 9328 (2000).
T. Koishi, K. Yasuoka, and T. Ebisuzaki, J. Chem. Phys. 119, 11298 (2003).
D. K. Belashchenko, Zh. Fiz. Khim. 80(12), 2207 (2006) [Russ. J. Phys. Chem. 80 (12), 1968 (2006)].
Yu. G. Bushuev and L. S. Bartell, J. Phys. Chem. B 111, 1712 (2007).
V. A. Shneidman, J. Chem. Phys. 115, 8141 (2001).
V. A. Shneidman, J. Chem. Phys. 119, 12487 (2003).
M. P. Tosi and F. G. Fumi, J. Phys. Chem. Solids 25, 45 (1964).
L. S. Bartell and G. W. Turner, J. Phys. Chem. B 108, 19742 (2004).
N. Miloshev, Atmos. Res. 28, 173 (1992).
E. J. Gumbel, Statistics of Extremes (Columbia Univ. Press, New York, 1958; Mir, Moscow, 1965).
K. F. Kelton, A. L. Greer, and C. V. Thompson, J. Chem. Phys. 79, 6261 (1983).
L. E. Levine, K. L. Narayan, and K. F. Kelton, J. Mater. Res. 12, 124 (1998).
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Original Russian Text © Yu.G. Bushuev, S.V. Davletbaeva, 2009, published in Zhurnal Fizicheskoi Khimii, 2009, Vol. 83, No. 4, pp. 733–740.
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Bushuev, Y.G., Davletbaeva, S.V. Molecular dynamics simulation of the kinetics of nucleation of supercooled NaCl melt clusters. Russ. J. Phys. Chem. 83, 630–636 (2009). https://doi.org/10.1134/S0036024409040190
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DOI: https://doi.org/10.1134/S0036024409040190