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dc.contributor.authorFan, Z-
dc.contributor.authorMen, H-
dc.identifier.citationFan Z, (2022) An Overview on Atomistic Mechanisms of Heterogeneous Nucleation. Metals.12(9)., pp.1-38.
dc.description.abstractOur current understanding of heterogeneous nucleation has been dominated by the classical nucleation theory (CNT) with little progress of significance being made in past 100 years. In recent years under the financial support from EPSRC for the LiME Research Hub, we have made substantial progress on understanding heterogeneous nucleation at atomic level using a combination of molecular dynamics simulations and advanced high-resolution electron microscopy. We found that heterogeneous nucleation proceeds through a three-layer nucleation mechanism to produce a 2D nucleus. The atomistic mechanisms responsible for accommodating lattice misfit are dependent on misfit (f): (1) for systems with small negative misfit (−12.5% < f < 0), misfit is accommodated by dislocation mechanism; (2) for systems with small positive misfit (0 < f < 12.5%), misfit is accommodated by vacancy mechanism; and (3) for systems with large misfit (|f| > 12.5%), misfit is accommodated in two steps: formation of coincidence site lattice during prenucleation to accommodate the major misfit (fcsL) and the residual misfit (fr) is accommodated during heterogeneous nucleation by the dislocation mechanism if the residual misfit is less than 0 or by the vacancy mechanism if the residual misfit is larger than 0. Further analysis suggests that heterogeneous nucleation is spontaneous thus barrierless and deterministic rather than stochastic.en_US
dc.description.sponsorshipEPSRC of the UKRI under the grant number EP/N007638/1en_US
dc.format.extent1547 - 1547-
dc.publisherMDPI AGen_US
dc.rights© 2022 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// 4.0/).-
dc.subjectHeterogeneous nucleationen_US
dc.subjectmolecular dynamics simulationen_US
dc.subjectlattice misfiten_US
dc.titleAn Overview on Atomistic Mechanisms of Heterogeneous Nucleationen_US
pubs.publication-statusPublished online-
Appears in Collections:Brunel Centre for Advanced Solidification Technology (BCAST)

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