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Phase field theory of crystal nucleation and polycrystalline growth: A review

Published online by Cambridge University Press:  01 February 2006

L. Gránásy*
Research Institute for Solid State Physics and Optics, H-1525 Budapest, Hungary
T. Pusztai
Research Institute for Solid State Physics and Optics, H-1525 Budapest, Hungary
T. Börzsönyi
Research Institute for Solid State Physics and Optics, H-1525 Budapest, Hungary
G. Tóth
Research Institute for Solid State Physics and Optics, H-1525 Budapest, Hungary
G. Tegze
Research Institute for Solid State Physics and Optics, H-1525 Budapest, Hungary
J.A. Warren
National Institute of Standards and Technology, Gaithersburg, Maryland 20899
J.F. Douglas
National Institute of Standards and Technology, Gaithersburg, Maryland 20899
a)Address all correspondence to this author. e-mail: This paper was selected as the Outstanding Meeting Paper for the 2004 MRS Fall Meeting Symposium JJ Proceedings, Vol. 859E.
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We briefly review our recent modeling of crystal nucleation and polycrystalline growth using a phase field theory. First, we consider the applicability of phase field theory for describing crystal nucleation in a model hard sphere fluid. It is shown that the phase field theory accurately predicts the nucleation barrier height for this liquid when the model parameters are fixed by independent molecular dynamics calculations. We then address various aspects of polycrystalline solidification and associated crystal pattern formation at relatively long timescales. This late stage growth regime, which is not accessible by molecular dynamics, involves nucleation at the growth front to create new crystal grains in addition to the effects of primary nucleation. Finally, we consider the limit of extreme polycrystalline growth, where the disordering effect due to prolific grain formation leads to isotropic growth patterns at long times, i.e., spherulite formation. Our model of spherulite growth exhibits branching at fixed grain misorientations, induced by the inclusion of a metastable minimum in the orientational free energy. It is demonstrated that a broad variety of spherulitic patterns can be recovered by changing only a few model parameters.

Outstanding Meeting Paper
Copyright © Materials Research Society 2006

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