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Dissolution Dynamics of Sub-Critical Clusters in Liquid Silicon

Published online by Cambridge University Press:  26 February 2011

Michael J. Uttormark
Affiliation:
Dept. of Materials Science and Engineering, Cornell University, Ithaca NY 14853
Stephen J. Cook
Affiliation:
School of Chemical Engineering, Cornell University, Ithaca NY 14853
Michael O. Thompson
Affiliation:
Dept. of Materials Science and Engineering, Cornell University, Ithaca NY 14853
Paulette Clancy
Affiliation:
School of Chemical Engineering, Cornell University, Ithaca NY 14853
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Abstract

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.

Type
Research Article
Copyright
Copyright © Materials Research Society 1992

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