Polycrystalline patterns in far-from-equilibrium freezing: A phase field study

L. Gránásy, T. Pusztai, T. Börzsönyi, G. Tóth, G. Tegze, J. A. Warren, J. F. Douglas

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

We discuss the formation of polycrystalline microstructures within the framework of phase field theory. First, the model is tested for crystal nucleation in a hard sphere system. It is shown that, when evaluating the model parameters from molecular dynamics simulations, the phase field theory predicts the nucleation barrier for hard spheres accurately. The formation of spherulites is described by an extension of the model that incorporates branching with a definite orientational mismatch. This effect is induced by a metastable minimum in the orientational free energy. Spherulites are an extreme example of polycrystalline growth, a phenomenon that results from the quenching of orientational defects (grain boundaries) into the solid as the ratio of the rotational to the translational diffusion coefficient is reduced, as is found at high undercoolings. It is demonstrated that a broad variety of spherulitic patterns can be recovered by changing only a few model parameters.

Original languageEnglish
Pages (from-to)3757-3778
Number of pages22
JournalPhilosophical Magazine
Volume86
Issue number24
DOIs
Publication statusPublished - Aug 21 2006

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freezing
spherulites
nucleation
supercooling
diffusion coefficient
grain boundaries
quenching
free energy
molecular dynamics
microstructure
defects
crystals
simulation
Spherulites
Field Theory

ASJC Scopus subject areas

  • Philosophy

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Polycrystalline patterns in far-from-equilibrium freezing : A phase field study. / Gránásy, L.; Pusztai, T.; Börzsönyi, T.; Tóth, G.; Tegze, G.; Warren, J. A.; Douglas, J. F.

In: Philosophical Magazine, Vol. 86, No. 24, 21.08.2006, p. 3757-3778.

Research output: Contribution to journalArticle

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