Recent Developments in Modeling Heteroepitaxy/Heterogeneous Nucleation by Dynamical Density Functional Theory

Frigyes Podmaniczky, G. Tóth, G. Tegze, László Gránásy

Research output: Contribution to journalArticle

11 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)4908-4920
Number of pages13
JournalMetallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
Volume46
Issue number11
DOIs
Publication statusPublished - Nov 1 2015

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Epitaxial growth
Density functional theory
Nucleation
nucleation
density functional theory
Lattice mismatch
Substrates
Crystallization
Dislocations (crystals)
Freezing
freezing
Contact angle
crystal field theory
crystallization
Nanoparticles
Crystalline materials
Cooling
cooling
nanoparticles
Crystals

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Metals and Alloys
  • Mechanics of Materials

Cite this

Recent Developments in Modeling Heteroepitaxy/Heterogeneous Nucleation by Dynamical Density Functional Theory. / Podmaniczky, Frigyes; Tóth, G.; Tegze, G.; Gránásy, László.

In: Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science, Vol. 46, No. 11, 01.11.2015, p. 4908-4920.

Research output: Contribution to journalArticle

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