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Recent developments in modeling heteroepitaxy/heterogeneous nucleation by dynamical density functional theory
journal contribution
posted on 2017-11-03, 16:15 authored by Frigyes Podmaniczky, Gyula TothGyula Toth, Gyorgy Tegze, Laszlo GranasyCrystallization of supersaturated liquids usually starts by epitaxial growth or by heterogeneous
nucleation on foreign surfaces. Herein, we review recent advances made in modeling
heteroepitaxy and heterogeneous nucleation on flat/modulated surfaces and nanoparticles
within the framework of a simple dynamical density functional theory, known as the phase-field
crystal model. It will be shown that the contact angle and the nucleation barrier are nonmonotonous
functions of the lattice mismatch between the substrate and the crystalline phase.
In continuous cooling studies for substrates with lattice mismatch, we recover qualitatively the
Matthews–Blakeslee mechanism of stress release via the misfit dislocations. The simulations
performed for particle-induced freezing will be confronted with recent analytical results,
exploring thus the validity range of the latter. It will be demonstrated that 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 includes techniques developed in the framework of the EU FP7 Collaborative Project 'EXOMET' (Contract No. NMP-LA-2012-280421, co-funded by ESA), and by the ESA MAP/PECS projects MAGNEPHAS III, PARSEC, and GRADECET.
History
School
- Science
Department
- Mathematical Sciences
Published in
Metallurgical and Materials Transactions AVolume
46Issue
11Pages
4908 - 4920Citation
PODMANICZKY, F. ... et al., 2015. Recent developments in modeling heteroepitaxy/heterogeneous nucleation by dynamical density functional theory. Metallurgical and Materials Transactions A, 46 (11), pp.4908-4920.Publisher
Springer (© Minerals, Metals and Materials Society and ASM International)Version
- VoR (Version of Record)
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
2015ISSN
1073-5623eISSN
1543-1940Publisher version
Language
- en