Abstract
We used molecular dynamics (MD) methods to simulate the formation and growth of nuclei in supercooled liquid Fe. We first analyzed the variation of density, energy and radial distribution function (RDF) to give an overview of nucleation. Using averaged bond-orientational order (ABOO) parameters, we analyzed the variation of polymorphs during nucleation and growth of nucleus. The embryos consist of hexagonal close packed (HCP) atoms, while body-centered cubic (BCC) atoms are located at the interface. HCP phase is metastable and it transforms to the more stable face-centered cubic (FCC) phase subsequently. This is in accordance with the Ostwald step rule. Further, we analyzed the aggregation of clusters, which may promote the nucleation and growth of nucleus.
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Li, R., Wu, Y. (2014). Nucleation and Growth of Nucleus in Supercooled Liquid Fe: A Molecular Dynamics Study. In: TMS 2014: 143rd Annual Meeting & Exhibition. Springer, Cham. https://doi.org/10.1007/978-3-319-48237-8_121
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DOI: https://doi.org/10.1007/978-3-319-48237-8_121
Publisher Name: Springer, Cham
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