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DC Field | Value | Language |
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dc.contributor.author | Men, H | - |
dc.contributor.author | Fan, Z | - |
dc.date.accessioned | 2022-10-06T07:52:20Z | - |
dc.date.available | 2022-10-06T07:52:20Z | - |
dc.date.issued | 2022-09-23 | - |
dc.identifier | 1583 | - |
dc.identifier | ORCiD ID: Zhongyun Fan - https://orcid.org/0000-0003-4079-7336. | - |
dc.identifier.citation | Men, 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.identifier.uri | https://bura.brunel.ac.uk/handle/2438/25277 | - |
dc.description.abstract | Copyright: © 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.sponsorship | EPSRC of the UKRI under the grant number EP/N007638/1. | en_US |
dc.format.extent | 1 - 18 | - |
dc.format.medium | Electronic | - |
dc.language | English | - |
dc.language.iso | en_US | en_US |
dc.publisher | MDPI AG | en_US |
dc.rights | Copyright: © 2022 by the authors. Licensee MDPI, Basel, Switzerland This is an open access article distributed under the Creative Commons Attribution License (https://creativecommons.org/licenses/by/4.0/) which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. | - |
dc.rights.uri | https://creativecommons.org/licenses/by/4.0/ | - |
dc.subject | nucleation | en_US |
dc.subject | atomistic simulation | en_US |
dc.subject | solid/liquid interface | en_US |
dc.subject | coincidence site lattice (CSL) | en_US |
dc.subject | lattice misfit | en_US |
dc.title | Heterogeneous Nucleation Mechanisms in Systems with Large Lattice Misfit Demonstrated by the Pb(l)/Cu(s) System | en_US |
dc.type | Article | en_US |
dc.identifier.doi | https://doi.org/10.3390/met12101583 | - |
dc.relation.isPartOf | Metals | - |
pubs.issue | 10 | - |
pubs.publication-status | Published online | - |
pubs.volume | 12 | - |
dc.identifier.eissn | 2075-4701 | - |
dc.rights.holder | The authors | - |
Appears in Collections: | Brunel Centre for Advanced Solidification Technology (BCAST) |
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