Phase-field crystal modelling of crystal nucleation, heteroepitaxy and patterning

Laszlo Granasy (1, 2) , György Tegze (1) , Gyula I Toth (1) , T Pusztai (1)

1 Research Institute for Solid State Physics and Optics [Budapest]
2 Brunel Centre for Advanced Solidification Technology

We apply a simple dynamical density functional theory, the phase-field-crystal (PFC) model, to de-scribe homogeneous and heterogeneous crystal nucleation in 2d monodisperse colloidal systems and crystal nucleation in highly compressed Fe liquid. External periodic potentials are used to ap-proximate inert crystalline substrates in addressing heterogeneous nucleation. In agreement with experiments in 2d colloids, the PFC model predicts that in 2d supersaturated liquids, crystalline freezing starts with homogeneous crystal nucleation without the occurrence of the hexatic phase. At extreme supersaturations crystal nucleation happens after the appearance of an amorphous pre-cursor both in 2d and 3d. We demonstrate that contrary to expectations based on the classical nu-cleation theory, corners are not necessarily favourable places for crystal nucleation. Finally, we show that adding external potential terms to the free energy, the PFC theory can be used to model colloid patterning experiments.

Mots clés: Physical Sciences

Laszlo Granasy, György Tegze, Gyula I Toth, T Pusztai. Phase-field crystal modelling of crystal nucleation, heteroepitaxy and patterning. Philosophical Magazine, 2010, pp.1. ⟨10.1080/14786435.2010.487476⟩. ⟨hal-00604409⟩