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DC Field | Value | Language |
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dc.contributor.author | Fan, Z | - |
dc.contributor.author | Men, H | - |
dc.date.accessioned | 2022-09-06T11:20:28Z | - |
dc.date.available | 2022-09-06T11:20:28Z | - |
dc.date.issued | 2022-08-30 | - |
dc.identifier | 1454 | - |
dc.identifier.citation | Fan, Z. and Men, H. (2022) 'Heterogeneous Nucleation and Grain Initiation on a Single Substrate', Metals, 12 (9), pp. 1454, pp. 1 - 19. doi: 10.3390/met12091454. | en_US |
dc.identifier.uri | https://bura.brunel.ac.uk/handle/2438/25156 | - |
dc.description | Data Availability Statement: All data are available in the main text. | en_US |
dc.description.abstract | Copyright: © 2022 by the authors. Recently, we have proposed a new framework for early stages solidification, in which heterogeneous nucleation and grain initiation have been treated as separate processes. In this paper, we extend our atomic-level understanding of heterogeneous nucleation to spherical cap formation for grain initiation on a single substrate using molecular dynamics calculations. We first show that heterogeneous nucleation can be generally described as a three-layer mechanism to generate a two-dimensional (2D) nucleus under a variety of atomic arrangements at the solid/substrate interface. We then introduce the atomistic concept of spherical cap formation at different grain initiation undercoolings (ΔTgi) relative to nucleation undercooling (ΔTn). When ΔTn < ΔTgi, the spherical cap formation is constrained by the curvature of the liquid/solid interface, produces a dormant cap, and further growth is only made possible by increasing undercooling to overcome an energy barrier. However, when ΔTn > ΔTgi, spherical cap formation becomes barrierless and undergoes three distinctive stages: heterogeneous nucleation to produce a 2D nucleus with radius, rn; unconstrained growth to deliver a hemisphere of rN (substrate radius); and spherical growth beyond rN. This is followed by a theoretical analysis of the three-layer nucleation mechanism to bridge between three-layer nucleation, grain initiation and classical nucleation theory. | en_US |
dc.description.sponsorship | EPSRC of the UKRI under the grant number EP/N007638/1. | en_US |
dc.format.extent | 1 - 19 | - |
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 | heterogeneous nucleation | en_US |
dc.subject | grain initiation | en_US |
dc.subject | MD simulation | en_US |
dc.subject | interface | en_US |
dc.subject | growth | en_US |
dc.title | Heterogeneous Nucleation and Grain Initiation on a Single Substrate | en_US |
dc.type | Article | en_US |
dc.identifier.doi | https://doi.org/10.3390/met12091454 | - |
dc.relation.isPartOf | Metals | - |
pubs.issue | 9 | - |
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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FullText.pdf | 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. | 2.91 MB | Adobe PDF | View/Open |
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