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dc.contributor.authorMen, H-
dc.contributor.authorFan, Z-
dc.identifierORCiD ID: Zhongyun Fan -
dc.identifier.citationMen, H. and Fan, Z. (2022) 'Heterogeneous Nucleation Mechanisms in Systems with Large Lattice Misfit Demonstrated by the Pb(l)/Cu(s) System', Metals, 12 (10), 1583, pp. 1 - 18. doi: 10.3390/met12101583.en_US
dc.description.abstractCopyright: © 2022 by the authors. Our current understanding of heterogeneous nucleation has been largely confined to the classical nucleation theory (CNT) that was postulated over 100 years ago based on a thermodynamic approach. Further advances in heterogeneous nucleation research requires detailed knowledge of atomistic activities at the liquid/substrate interface. In this work, using a classical molecular dynamics (MD) simulation, we investigated the atomistic mechanisms of heterogeneous nucleation in systems with a large lattice misfit (|f| > 12.5%) demonstrated by the liquid Pb and solid Cu system (denoted as the Pb(l)/Cu(s) system) with a misfit of 27.3%. We found that heterogeneous nucleation in systems with a large misfit takes place in two distinctive steps: (1) Prenucleation creates a coincidence site lattice (CSL) on the substrate surface to accommodate the majority (fcsl) of the initial misfit (f) and (2) Heterogeneous nucleation accommodates the residual misfit fr (fr = misfit − fcsl) at the nucleation temperature to create a plane of the new solid phase (a two-dimensional (2D) nucleus) through either a three-layer dislocation mechanism if fr < 0 or a three-layer vacancy mechanism if fr > 0, such as in the case of the Pb(l)/Cu(s) system.en_US
dc.description.sponsorshipEPSRC of the UKRI under the grant number EP/N007638/1.en_US
dc.format.extent1 - 18-
dc.publisherMDPI AGen_US
dc.rightsCopyright: © 2022 by the authors. Licensee MDPI, Basel, Switzerland This is an open access article distributed under the Creative Commons Attribution License ( which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.-
dc.subjectatomistic simulationen_US
dc.subjectsolid/liquid interfaceen_US
dc.subjectcoincidence site lattice (CSL)en_US
dc.subjectlattice misfiten_US
dc.titleHeterogeneous Nucleation Mechanisms in Systems with Large Lattice Misfit Demonstrated by the Pb(l)/Cu(s) Systemen_US
pubs.publication-statusPublished online-
dc.rights.holderThe authors-
Appears in Collections:Brunel Centre for Advanced Solidification Technology (BCAST)

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