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dc.contributor.authorFan, Z-
dc.contributor.authorMen, H-
dc.contributor.authorWang, Y-
dc.contributor.authorQue, Z-
dc.identifier.citationFan, Z., Men, H., Wang, Y. and Que, Z. (2021) 'A New Atomistic Mechanism for Heterogeneous Nucleation in the Systems with Negative Lattice Misfit: Creating a 2D Template for Crystal Growth', Metals, 11 (3), 478, pp. 1 - 19. doi: 10.3390/met11030478.en_US
dc.description.abstract© 2021 by the authors. Heterogeneous nucleation is a widespread phenomenon in both nature and technology. However, our current understanding is largely confined to the classical nucleation theory (CNT) postulated over a century ago, in which heterogeneous nucleation occurs stochastically to form a spherical cap facilitated by a substrate. In this paper, we show that heterogeneous nucleation in systems with negative lattice misfit completes deterministically within three atomic layers by structural templating to form a two-dimentional template from which the new phase can grow. Using molecular dynamics (MD) simulations of a generic system containing metallic liquid (Al) and a substrate of variable lattice misfit (fcc lattice with fixed Al atoms), we found that heterogeneous nucleation proceeds layer-by-layer: the first layer accommodates misfit through a partial edge dislocation network; the second layer twists an angle through a partial screw dislocation network to reduce lattice distortion; and the third layer creates a crystal plane of the solid (the 2D nucleus) that templates further growth. The twist angle of the solid relative to the substrate as a signature of heterogeneous nucleation in the systems with negative lattice misfit has been validated by high resolution transmission electron microscopic (HRTEM) examination of TiB2/Al and TiB2/α-Al15(Fe, Mn)3Si2 interfaces in two different Al-alloys.en_US
dc.description.sponsorshipThis work has been funded by the EPSRC of the UKRI under the grant number EP/N007638/1.en_US
dc.format.extent1 - 19-
dc.publisherMDPI AGen_US
dc.rightsThis article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (
dc.subjectheterogeneous nucleationen_US
dc.subjectMD simulationen_US
dc.titleA New Atomistic Mechanism for Heterogeneous Nucleation in the Systems with Negative Lattice Misfit: Creating a 2D Template for Crystal Growthen_US
pubs.publication-statusPublished online-
Appears in Collections:Dept of Mechanical and Aerospace Engineering Research Papers

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