Nucleation and polycrystalline growth in phase field theory

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

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Abstract

A phase field theory of crystal nucleation and polycrystalline growth is presented. 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 discussed in an extension of the model that incorporates branching with definite orientational mismatch, This effect is induced by a metastable minimum in the orientational free energy. Spherulites are an 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
Title of host publicationMaterials Research Society Symposium Proceedings
Pages76-87
Number of pages12
Volume859
Publication statusPublished - 2004
Event2004 MRS Fall Meeting - Boston, MA, United States
Duration: Nov 29 2004Dec 3 2004

Other

Other2004 MRS Fall Meeting
CountryUnited States
CityBoston, MA
Period11/29/0412/3/04

Fingerprint

Nucleation
Crystals
Undercooling
Free energy
Molecular dynamics
Quenching
Grain boundaries
Defects
Computer simulation

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials

Cite this

Gránásy, L., Pusztai, T., Börzsönyi, T., Tóth, G., Tegze, G., Warren, J. A., & Douglas, J. F. (2004). Nucleation and polycrystalline growth in phase field theory. In Materials Research Society Symposium Proceedings (Vol. 859, pp. 76-87)

Nucleation and polycrystalline growth in phase field theory. / Gránásy, L.; Pusztai, T.; Börzsönyi, T.; Tóth, G.; Tegze, G.; Warren, J. A.; Douglas, J. F.

Materials Research Society Symposium Proceedings. Vol. 859 2004. p. 76-87.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Gránásy, L, Pusztai, T, Börzsönyi, T, Tóth, G, Tegze, G, Warren, JA & Douglas, JF 2004, Nucleation and polycrystalline growth in phase field theory. in Materials Research Society Symposium Proceedings. vol. 859, pp. 76-87, 2004 MRS Fall Meeting, Boston, MA, United States, 11/29/04.
Gránásy L, Pusztai T, Börzsönyi T, Tóth G, Tegze G, Warren JA et al. Nucleation and polycrystalline growth in phase field theory. In Materials Research Society Symposium Proceedings. Vol. 859. 2004. p. 76-87
Gránásy, L. ; Pusztai, T. ; Börzsönyi, T. ; Tóth, G. ; Tegze, G. ; Warren, J. A. ; Douglas, J. F. / Nucleation and polycrystalline growth in phase field theory. Materials Research Society Symposium Proceedings. Vol. 859 2004. pp. 76-87
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