2014_ChemSocRev_43_Granasy.pdf (4.22 MB)
Heterogeneous nucleation of/on nanoparticles: a density functional study using the phase-field crystal model
journal contribution
posted on 2017-11-06, 12:25 authored by Laszlo Granasy, Frigyes Podmaniczky, Gyula TothGyula Toth, Gyorgy Tegze, Tamas PusztaiCrystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows
that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous
precursor forms, and the crystalline phase appears via heterogeneous nucleation in/on the precursor cluster.
Herein, we review recent results by a simple dynamical density functional theory, the phase-field crystal
model, for (precursor-mediated) homogeneous and heterogeneous nucleation of nanocrystals. It will be
shown that the mismatch between the lattice constants of the nucleating crystal and the substrate plays a
decisive role in determining the contact angle and nucleation barrier, which were found to be non-monotonic
functions of the lattice mismatch. Time dependent studies are essential as investigations based on equilibrium
properties often cannot identify the preferred nucleation pathways. Modeling of these phenomena is essential
for designing materials on the basis of controlled nucleation and/or nano-patterning.
Funding
This work has been supported by the EU FP7 Project 'EXOMET' (contract no. NMP-LA-2012-280421, co-funded by ESA), and by the ESA MAP/PECS project 'MAGNEPHAS III'.
History
School
- Science
Department
- Mathematical Sciences
Published in
Chemical Society ReviewsVolume
43Issue
7Pages
2159 - 2159Citation
GRANASY, L. ... et al., 2014. Heterogeneous nucleation of/on nanoparticles: a density functional study using the phase-field crystal model. Chemical Society Reviews, 43 (7), pp.2159-2173.Publisher
© Royal Society of ChemistryVersion
- AM (Accepted Manuscript)
Publisher statement
This work is made available according to the conditions of the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International (CC BY-NC-ND 4.0) licence. Full details of this licence are available at: https://creativecommons.org/licenses/by-nc-nd/4.0/Publication date
2014ISSN
0306-0012eISSN
1460-4744Publisher version
Language
- en