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    Orientation dependence of heterogeneous nucleation at the Cu–Pb solid-liquid interface

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    Issue Date
    2016-09-23
    Author
    Palafox-Hernandez, J. Pablo
    Laird, Brian Bostian
    Publisher
    AIP Publishing
    Type
    Article
    Article Version
    Scholarly/refereed, publisher version
    Rights
    The following article appeared in TThe Journal of Chemical Physics 145, 211914 (2016); https://doi.org/10.1063/1.4962424 and may be found at http://doi.org/10.1063/1.4962424.
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    Abstract
    In this work, we examine the effect of surface structure on the heterogeneous nucleation of Pb crystals from the melt at a Cu substrate using molecular-dynamics (MD) simulation. In a previous work [Palafox-Hernandez et al., Acta Mater. 59, 3137 (2011)] studying the Cu/Pb solid-liquid interface with MD simulation, we observed that the structure of the Cu(111) and Cu(100) interfaces was significantly different at 625 K, just above the Pb melting temperature (618 K for the model). The Cu(100) interface exhibited significant surface alloying in the crystal plane in contact with the melt. In contrast, no surface alloying was seen at the Cu(111) interface; however, a prefreezing layer of crystalline Pb, 2-3 atomic planes thick and slightly compressed relative to bulk Pb crystal, was observed to form at the interface. We observe that at the Cu(111) interface the prefreezing layer is no longer present at 750 K, but surface alloying in the Cu(100) interface persists. In a series of undercooling MD simulations, heterogeneous nucleation of fcc Pb is observed at the Cu(111) interface within the simulation time (5 ns) at 592 K—a 26 K undercooling. Nucleation and growth at Cu(111) proceeded layerwise with a nearly planar critical nucleus. Quantitative analysis yielded heterogeneous nucleation barriers that are more than two orders of magnitude smaller than the predicted homogeneous nucleation barriers from classical nucleation theory. Nucleation was considerably more difficult on the Cu(100) surface-alloyed substrate. An undercooling of approximately 170 K was necessary to observe nucleation at this interface within the simulation time. From qualitative observation, the critical nucleus showed a contact angle with the Cu(100) surface of over 90°, indicating poor wetting of the Cu(100) surface by the nucleating phase, which according to classical heterogeneous nucleation theory provides an explanation of the large undercooling necessary to nucleate on the Cu(100) surface, relative to Cu(111), whose surface is more similar to the nucleating phase due to the presence of the prefreezing layer.
    URI
    http://hdl.handle.net/1808/25600
    DOI
    https://doi.org/10.1063/1.4962424
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    • Chemistry Scholarly Works [553]
    Citation
    Palafox-Hernandez, J. P., & Laird, B. B. (2016). Orientation dependence of heterogeneous nucleation at the Cu–Pb solid-liquid interface. The Journal of Chemical Physics, 145(21), 211914.

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    Contact KU ScholarWorks
    785-864-8983
    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    785-864-8983

    KU Libraries
    1425 Jayhawk Blvd
    Lawrence, KS 66045
    Image Credits
     

     

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