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Recent developments in modeling heteroepitaxy/heterogeneous nucleation by dynamical density functional theory

journal contribution
posted on 03.11.2017 by Frigyes Podmaniczky, Gyula Toth, Gyorgy Tegze, Laszlo Granasy
Crystallization 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 A

Volume

46

Issue

11

Pages

4908 - 4920

Citation

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

2015

ISSN

1073-5623

eISSN

1543-1940

Language

en

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