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Metallurgical and Materials Transactions A

, Volume 46, Issue 11, pp 4908–4920 | Cite as

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

  • Frigyes Podmaniczky
  • Gyula I. Tóth
  • György Tegze
  • László GránásyEmail author
Symposium: ICASP-4 (International Conference on Advanced Solidification Processing)

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.

Keywords

Contact Angle Heterogeneous Nucleation Lattice Mismatch Critical Thickness Misfit Dislocation 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Notes

Acknowledgments

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.

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Copyright information

© The Minerals, Metals & Materials Society and ASM International 2015

Authors and Affiliations

  • Frigyes Podmaniczky
    • 1
  • Gyula I. Tóth
    • 1
    • 2
  • György Tegze
    • 1
  • László Gránásy
    • 1
    • 3
    Email author
  1. 1.Wigner Research Centre for PhysicsBudapestHungary
  2. 2.Department of Physics and TechnologyUniversity of BergenBergenNorway
  3. 3.BCASTBrunel UniversityUxbridgeUK

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