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|Title:||Heterogeneous Nucleation Mechanisms in Systems with Large Lattice Misfit Demonstrated by the Pb(l)/Cu(s) System|
|Keywords:||nucleation;atomistic simulation;solid/liquid interface;coincidence site lattice (CSL);lattice misfit|
|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.|
|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.|
ORCiD ID: Zhongyun Fan - https://orcid.org/0000-0003-4079-7336.
|Appears in Collections:||Brunel Centre for Advanced Solidification Technology (BCAST)|
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