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Title: Recent developments in modeling heteroepitaxy/heterogeneous nucleation by dynamical density functional theory
Authors: Podmaniczky, Frigyes
Toth, Gyula I.
Tegze, Gyorgy
Granasy, Laszlo
Issue Date: 2015
Publisher: Springer (© Minerals, Metals and Materials Society and ASM International)
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.
Abstract: 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.
Sponsor: 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.
Version: Published
DOI: 10.1007/s11661-015-2986-1
URI: https://dspace.lboro.ac.uk/2134/27285
Publisher Link: https://doi.org/10.1007/s11661-015-2986-1
ISSN: 1073-5623
Appears in Collections:Closed Access (Maths)

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