Please use this identifier to cite or link to this item: http://bura.brunel.ac.uk/handle/2438/25894
Title: A study on prenucleation and heterogeneous nucleation in liquid Pb on solid Al using molecular dynamics simulations
Authors: Men, H
Fan, Z
Keywords: heterogeneous nucleation;molecular dynamics simulation;lattice misfit;coincidence site lattice;interface;interfacial energy
Issue Date: 29-Dec-2022
Publisher: AIP Publishing
Citation: Men H. and Fan, Z. (2022) 'A study on prenucleation and heterogeneous nucleation in liquid Pb on solid Al using molecular dynamics simulations', The Journal of Chemical Physics, 158 (3), pp. 034506-1 - 034506-14. doi: 10.1063/5.0134154.
Abstract: Copyright © 2023 Author(s). In this paper, we investigate prenucleation and heterogeneous nucleation in the liquid Pb/solid Al system as an example of systems with large lattice misfit using molecular dynamics simulation. Solid Pb and Al have a large positive lattice misfit (f) of 18.2% along the densely packed [110] direction. This study reveals that prenucleation occurs at 600 K (an undercooling of 15 K), and a 2-dimensional (2D) ordered structure forms at the interface with a coincidence site lattice (CSL) between the first Pb and first Al layers. The CSL accommodates the major part of the f, and only a small residual lattice misfit (fr) of 1.9% remains. The formation of the CSL transforms the original substrate into a considerably potent nucleant, where the first Pb layer becomes the new surface layer of the substrate. At an undercooling of about 22 K, nucleation proceeds by merging 2D ordered structure through structural templating: the second Pb layer is epitaxial to the CSL Pb layer, the third Pb layer largely accommodates the fr, and the fourth Pb layer is a nearly perfect crystalline plane. Further analysis indicates that the interface with the CSL has a lower interfacial energy than with a cube-to-cube orientation relationship. For the first time, we established that the CSL was an effective mechanism to accommodate the f for systems with a large positive misfits. Heterogeneous nucleation is governed not by a single mechanism (misfit dislocations in Turnbull’s model), but instead by various mechanisms depending on f. This study sheds new light on the atomistic mechanism of heterogeneous nucleation.
Description: Data Availability: The data that support the findings of this study are available within the article.
URI: https://bura.brunel.ac.uk/handle/2438/25894
DOI: https://doi.org/10.1063/5.0134154
ISSN: 0021-9606
Other Identifiers: ORCID iDs: Hua Men https://orcid.org/0000-0003-3625-6043; Zhongyun Fan https://orcid.org/0000-0003-4079-7336.
034506-1 - 034506-14
Appears in Collections:Brunel Centre for Advanced Solidification Technology (BCAST)

Files in This Item:
File Description SizeFormat 
FullText.pdfCopyright © 2023 Author(s). Published under an exclusive license by AIP Publishing. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. This article appeared in Men H. and Fan, Z. (2022) 'A study on prenucleation and heterogeneous nucleation in liquid Pb on solid Al using molecular dynamics simulations', The Journal of Chemical Physics, 158 (3), pp. 034506-1 - 1034506-14, and may be found at https://aip.scitation.org/doi/abs/10.1063/5.0134154 (see: https://publishing.aip.org/resources/researchers/rights-and-permissions/sharing-content-online/, please direct any questions to the Rights Office at rights@aip.org).10.15 MBAdobe PDFView/Open


Items in BURA are protected by copyright, with all rights reserved, unless otherwise indicated.