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Prenucleation Induced by Crystalline Substrates

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Abstract

Prenucleation refers to the phenomenon of atomic ordering in the liquid adjacent to the substrate/liquid interface at temperatures above the liquidus. In this paper, we have systematically investigated and holistically quantified the prenucleation phenomenon as a function of temperature and the lattice misfit between the substrate and the solid, using molecular dynamics (MD) simulations. Our results have confirmed that at temperatures above the liquidus, the atoms in the liquid at the interface may exhibit pronounced atomic ordering, manifested by atomic layering normal to the interface, in-plane atomic ordering parallel to the interface, and the formation of a 2-dimensional (2D) ordered structure (a few atomic layers in thickness) on the substrate surface. Holistic quantification of such atomic ordering at the interface has revealed that the atomic layering is independent of lattice misfit and is only slightly enhanced by reducing temperature while both in-plane atomic ordering and the formation of the 2D ordered structure are significantly enhanced by reducing the lattice misfit and/or temperature. This substrate-induced atomic ordering in the liquid may have a significant influence on the subsequent heterogeneous nucleation process.

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Acknowledgments

Authors would like to thank Dr. C.M. Fang and Professor H. Assadi for constructive discussion and Dr. I. Stone for carefully reading and correcting the manuscript. The EPSRC is gratefully acknowledged for providing financial support under Grant EP/H026177/1.

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Authors and Affiliations

  1. BCAST, Brunel University London, Uxbridge, Middlesex, UB8 3PH, UK

    H. Men & Z. Fan

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  1. H. Men
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  2. Z. Fan
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Correspondence to Z. Fan.

Additional information

Manuscript submitted November 30, 2017

Electronic Supplementary Material

Supplementary Material Video 1. A video showing the trajectories of the atoms (light spheres, green online) in the 1st layer of the liquid at the interface during the simulation of a system with f = − 8 pct, equilibrated at 900 K. The atoms (dark spheres, blue online) in the surface layer of the substrate are fixed during the simulation. The solid-like atoms in the 1st layer are vibrating around their equilibrium positions provided by the substrate lattice, while the liquid-like atoms are more mobile and can move more than one atomic spacing. It should be pointed out that although the overall pattern of the mixed structures remains unchanged the atomic arrangement at the interface is dynamic; a solid-like atom at one moment may become liquid-like at another moment.

Supplementary material 1 (MPG 2652 kb)

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Men, H., Fan, Z. Prenucleation Induced by Crystalline Substrates. Metall Mater Trans A 49, 2766–2777 (2018). https://doi.org/10.1007/s11661-018-4628-x

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