Phase-field approach to polycrystalline solidification including heterogeneous and homogeneous nucleation

T. Pusztai, G. Tegze, G. Tóth, Ĺszló Környei, Gurvinder Bansel, Zhungyun Fan, Ĺszló Gŕńsy

Research output: Article

44 Citations (Scopus)

Abstract

Advanced phase-field techniques have been applied to address various aspects of polycrystalline solidification including different modes of crystal nucleation. The height of the nucleation barrier has been determined by solving the appropriate Euler-Lagrange equations. The examples shown include the comparison of various models of homogeneous crystal nucleation with atomistic simulations for the single-component hard sphere fluid. Extending previous work for pure systems (Gŕńsy et al 2007 Phys. Rev. Lett. 98 035703), heterogeneous nucleation in unary and binary systems is described via introducing boundary conditions that realize the desired contact angle. A quaternion representation of crystallographic orientation of the individual particles (outlined in Pusztai et al 2005 Europhys. Lett. 71 131) has been applied for modeling a broad variety of polycrystalline structures including crystal sheaves, spherulites and those built of crystals with dendritic, cubic, rhombo-dodecahedral and truncated octahedral growth morphologies. Finally, we present illustrative results for dendritic polycrystalline solidification obtained using an atomistic phase-field model.

Original languageEnglish
Article number404205
JournalJournal of Physics Condensed Matter
Volume20
Issue number40
DOIs
Publication statusPublished - okt. 8 2008

Fingerprint

solidification
Solidification
Nucleation
nucleation
Crystals
crystals
Euler-Lagrange equation
spherulites
quaternions
Contact angle
Crystal structure
Boundary conditions
boundary conditions
crystal structure
Fluids
fluids
simulation

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)

Cite this

Phase-field approach to polycrystalline solidification including heterogeneous and homogeneous nucleation. / Pusztai, T.; Tegze, G.; Tóth, G.; Környei, Ĺszló; Bansel, Gurvinder; Fan, Zhungyun; Gŕńsy, Ĺszló.

In: Journal of Physics Condensed Matter, Vol. 20, No. 40, 404205, 08.10.2008.

Research output: Article

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