Published online by Cambridge University Press: 26 February 2011
Previous attempts to simulate by Molecular Dynamics the spontaneous nucleation and growth of a crystalline Stillinger-Weber ‘silicon’ from the liquid have been essentially impossible because of constraints on system size and time scales. We have overcome these limitations by studying the related problem of the disintegration of crystalline ‘embryos’ into the liquid phase at temperatures slightly above the melting point. Molecular Dynamics simulations using the Stillinger-Weber potential were performed by embedding crystallites of 400 atoms in a liquid consisting of approximately 3600 atoms. During each simulation, the time-evolution of the size and shape of the embryo was followed until it became indistinguishable from the liquid. These simulations provide intriguing new information on the atomic processes involved in dissolution and on the macroscopic kinetics of small clusters. Comparisons of results at different temperatures, system sizes and initial configurations are shown and the implications of these cluster dynamics for crystal growth in supercooled liquids, homogeneous nucleation, and transient nucleation are discussed.
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