Comparison of experiments and modern theories of crystal nucleation

László Gránásy, F. Iglói

Research output: Contribution to journalArticle

66 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)3634-3644
Number of pages11
JournalThe Journal of Chemical Physics
Volume107
Issue number9
Publication statusPublished - Sep 1 1997

Fingerprint

Nucleation
nucleation
Crystals
crystals
Experiments
Hydrocarbons
Liquid metals
Oxides
Free energy
Density functional theory
hydrocarbons
Crystal structure
free energy
density functional theory
Glass
Temperature
crystal structure
temperature
oxides
glass

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Comparison of experiments and modern theories of crystal nucleation. / Gránásy, László; Iglói, F.

In: The Journal of Chemical Physics, Vol. 107, No. 9, 01.09.1997, p. 3634-3644.

Research output: Contribution to journalArticle

@article{5d298722ea3144ffba76a47238cfc2bd,
title = "Comparison of experiments and modern theories of crystal nucleation",
abstract = "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.",
author = "L{\'a}szl{\'o} Gr{\'a}n{\'a}sy and F. Igl{\'o}i",
year = "1997",
month = "9",
day = "1",
language = "English",
volume = "107",
pages = "3634--3644",
journal = "Journal of Chemical Physics",
issn = "0021-9606",
publisher = "American Institute of Physics Publising LLC",
number = "9",

}

TY - JOUR

T1 - Comparison of experiments and modern theories of crystal nucleation

AU - Gránásy, László

AU - Iglói, F.

PY - 1997/9/1

Y1 - 1997/9/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0031237024&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0031237024&partnerID=8YFLogxK

M3 - Article

AN - SCOPUS:0031237024

VL - 107

SP - 3634

EP - 3644

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

SN - 0021-9606

IS - 9

ER -