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    Molecular Insight into the Pathway to Crystallization of Aluminum
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    Department of Chemical Engineering, 301 Main Street South, University of South Carolina, Columbia, South Carolina 29201
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    Journal of the American Chemical Society

    Cite this: J. Am. Chem. Soc. 2007, 129, 22, 7012–7013
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    https://doi.org/10.1021/ja072260n
    Published May 16, 2007
    Copyright © 2007 American Chemical Society
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    Abstract

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    We use molecular simulations to study the onset of crystallization in a liquid of Al, cooled at a temperature 20% below the melting point. We show that Al nucleates into a random packing of the hexagonal close-packed and the face-centered cubic phases. Body-centered cubic clusters, which usually form during the nucleation of simple fluids, are not observed during the crystallization of Al. Throughout nucleation and growth, Al nuclei are always strongly faceted, in sharp contrast with the spherical crystallites observed for simple fluids. Our results demonstrate that the pathway to crystallization of Al strongly departs from that of simple fluids.

    Copyright © 2007 American Chemical Society

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    A detailed description of the simulation methods and parameters as well as the definitions for the local bond order parameters and how we use these parameters to analyze the structure of the crystal nuclei. This material is available free of charge via the Internet at http://pubs.acs.org.

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    Journal of the American Chemical Society

    Cite this: J. Am. Chem. Soc. 2007, 129, 22, 7012–7013
    Click to copy citationCitation copied!
    https://doi.org/10.1021/ja072260n
    Published May 16, 2007
    Copyright © 2007 American Chemical Society
    Request reuse permissions

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