László Gránásy

Institute for Solid State Physics and Optics

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Tamás Pusztai

Institute for Solid State Physics and Optics

Gyula I. Tóth

Loughborough University

Frigyes Podmaniczky

Wigner Research Centre for Physics

Peter James

Harvard University

György Tegze

Wigner Research Centre for Physics

F. Spaepen

Harvard University

I. Egry

RWTH Aachen University

David W. Oxtoby

Jaguar Land Rover (United Kingdom)

Bjørn Kvamme

Southwest Petroleum University

Tamás Börzsönyi

Institute for Solid State Physics and Optics

Cooperative Institutions

Wigner Research Centre for Physics

Institute for Solid State Physics and Optics

Hungarian Academy of Sciences

University of Bergen

Centre National de la Recherche Scientifique

TU Dresden

Deutsches Zentrum für Luft- und Raumfahrt e. V. (DLR)

Ruhr University Bochum

Linde (Germany)

RWTH Aachen University

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Heterogeneous Crystal Nucleation: The Effect of Lattice Mismatch

Physical Review Letters (2012)

Gyula I. Tóth György Tegze Tamás Pusztai László Gránásy

A simple dynamical density functional theory is used to investigate freezing of an undercooled liquid in the presence of a crystalline substrate. We find that the adsorption of the crystalline phase on the substrate, the contact angle, and the height of the nucleation barrier are nonmonotonic functions of the lattice constant of the substrate. We show that the free-growth-limited model of particle-induced freezing by Greer et al. [Acta Mater. 48, 2823 (2000)] is valid for larger nanoparticles and a small anisotropy of the interface free energy. Faceting due to the small size of the foreign particle or a high anisotropy decouples free growth from the critical size of homogeneous nuclei.

Faceting

Lattice (music)

Lattice constant

10.1103/physrevlett.108.025502

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Citations (92)

Comparison of experiments and modern theories of crystal nucleation

The Journal of Chemical Physics (1997)

László Gránásy Ferenc Iglói

The temperature dependencies of the interfacial free energy γ(T) predicted by modern nucleation theories (density functional and phenomenological models) are confronted with temperature dependent data on crystal nucleation in hydrocarbons, molten metals, and oxide glasses. It is found that the semiempirical density functional approach and the phenomenological diffuse interface theory are fully consistent with the experiment. In contrast, the γ(T) functions from the density functional models developed primarily for densely packed crystal structures could not be brought into agreement with the nucleation data investigated. The possible origin of the success/failure of the theoretical approaches are discussed.

Crystal (programming language)

10.1063/1.474721

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Citations (81)

Comparison of modern theories of vapor condensation

AIP conference proceedings (2000)

László Gránásy

Recent theories of homogeneous vapor condensation (density functional theory, self-consistent classical theory, phenomenological diffuse interface theory, and the scaling theory by McGraw, Laaksonen, and Talanquer) are compared with experiments on non-polar, weakly polar, and metallic liquids. In accord with a theoretical analysis, remarkable agreement between predictions of the density functional theory and the diffuse interface theory is observed.

General theory

Functional theory

10.1063/1.1361848

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Citations (2)

Molecular scale hydrodynamic theory of crystal nucleation and polycrystalline growth

Journal of Crystal Growth (2022)

Frigyes Podmaniczky László Gránásy

We present recent advances in phase-field crystal (PFC) modeling of crystal nucleation in simple undercooled liquids, where dynamics is based on hydrodynamic density relaxation, as opposed to the diffusive dynamics in colloid systems. Herein, we address two-step nucleation, the nucleation of new grains at the growth front, and crystal nucleation on the surface of foreign particles in flow. Owing to the different numerical complexity of these problems, we consider three different realizations of the hydrodynamic approach that are optimized to deal with the individual tasks. We show that during two-step nucleation taking place at high supersaturations, amorphous and layered two-dimensional quasicrystalline domains form simultaneously in the first stage, which is then followed by bcc nucleation/transformation of the existing solid into the stable body-centered structure. Next, the formation of satellite crystals at the solid-liquid interface, observed in molecular dynamics simulations are studied. We find that the interference of density waves ahead of the rough growth front may assist the formation of such satellite crystals. Finally, we show that, under appropriate conditions, fluid flow may tear off heterogeneously nucleated crystal particles from the surface of a curved substrate, as envisaged for colloidal systems.

Crystal (programming language)

10.1016/j.jcrysgro.2022.126854

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Citations (4)

Cahn–Hilliard-type density functional calculations for homogeneous ice nucleation in undercooled water

Journal of Molecular Structure (1999)

László Gránásy

Classical nucleation theory

Supercooling

Ice nucleus

10.1016/s0022-2860(99)00095-2

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Citations (25)

Phase field theory of crystal nucleation in hard sphere liquid

The Journal of Chemical Physics (2003)

László Gránásy Tamás Pusztai Gyula I. Tóth Zoltán Jurek M. Conti

The phase field theory of crystal nucleation described in L. Gránásy, T. Börzsönyi, and T. Pusztai, Phys. Rev. Lett. 88, 206105 (2002) is applied for nucleation in hard-sphere liquids. The exact thermodynamics from molecular dynamics is used. The interface thickness for phase field is evaluated from the cross-interfacial variation of the height of the singlet density peaks. The model parameters are fixed in equilibrium so that the free energy and thickness of the (111), (110), and (100) interfaces from molecular dynamics are recovered. The density profiles predicted without adjustable parameters are in a good agreement with the filtered densities from the simulations. Assuming spherical symmetry, we evaluate the height of the nucleation barrier and the Tolman length without adjustable parameters. The barrier heights calculated with the properties of the (111) and (110) interfaces envelope the Monte Carlo results, while those obtained with the average interface properties fall very close to the exact values. In contrast, the classical sharp interface model considerably underestimates the height of the nucleation barrier. We find that the Tolman length is positive for small clusters and decreases with increasing size, a trend consistent with computer simulations.

Classical nucleation theory

Crystal (programming language)

Envelope (radar)

Circular symmetry

10.1063/1.1618213

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Citations (36)

Crystal growth and classical nucleation theory

Comptes Rendus Chimie (2002)

Michael C. Weinberg W. Howard Poisl László Gránásy

10.1016/s1631-0748(02)01433-9

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Citations (32)

Phase field theory of interfaces and crystal nucleation in a eutectic system of fcc structure: II. Nucleation in the metastable liquid immiscibility region

The Journal of Chemical Physics (2007)

Gyula I. Tóth László Gránásy

In the second part of our paper, we address crystal nucleation in the metastable liquid miscibility region of eutectic systems that is always present, though experimentally often inaccessible. While this situation resembles the one seen in single component crystal nucleation in the presence of a metastable vapor-liquid critical point addressed in previous works, it is more complex because of the fact that here two crystal phases of significantly different compositions may nucleate. Accordingly, at a fixed temperature below the critical point, six different types of nuclei may form: two liquid-liquid nuclei: two solid-liquid nuclei; and two types of composite nuclei, in which the crystalline core has a liquid “skirt,” whose composition falls in between the compositions of the solid and the initial liquid phases, in addition to nuclei with concentric alternating composition shells of prohibitively high free energy. We discuss crystalline phase selection via exploring∕identifying the possible pathways for crystal nucleation.

Metastability

10.1063/1.2752506

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Citations (19)

Diffuse interface model of crystal nucleation

Journal of Non-Crystalline Solids (1997)

László Gránásy

Crystal (programming language)

Interface (matter)

Constant (computer programming)

10.1016/s0022-3093(97)00250-0

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Citations (41)

Classical density functional theory methods in soft and hard matter

Journal of Physics Condensed Matter (2010)

Mikko Haataja László Gránásy Hartmut Löwen

Herein we provide a brief summary of the background, events and results/outcome of the CECAM workshop 'Classical density functional theory methods in soft and hard matter held in Lausanne between October 21 and October 23 2009, which brought together two largely separately working communities, both of whom employ classical density functional techniques: the soft-matter community and the theoretical materials science community with interests in phase transformations and evolving microstructures in engineering materials. After outlining the motivation for the workshop, we first provide a brief overview of the articles submitted by the invited speakers for this special issue of Journal of Physics: Condensed Matter, followed by a collection of outstanding problems identified and discussed during the workshop.

Soft matter

10.1088/0953-8984/22/36/360301

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Citations (14)