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

Abstract

We apply a simple dynamical density functional theory, the phase-field-crystal (PFC) model, to describe homogeneous and heterogeneous crystal nucleation in 2d monodisperse colloidal systems and crystal nucleation in highly compressed Fe liquid. External periodic potentials are used to approximate 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 precursor phase both in 2d and 3d. We demonstrate that contrary to expectations based on the classical nucleation 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.

21 pages, 16 figures

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• Classical dynamical density functional theory: from fundamentals to applications
• Phase-field modeling of crystal nucleation in undercooled liquids -- A review
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• Phase-field-crystal study of grain boundary premelting and shearing in bcc iron
• New density functional approach for solid-liquid-vapor transitions in pure materials
• Heterogeneous nucleation of/on nanoparticles: a density functional study using the phase-field crystal model
• Microscopic Treatment of Solute Trapping and Drag
• Modelling fluids and crystals using a two-component modified phase field crystal model
• Complex order-parameter phase-field models derived from structural phase-field-crystal models
• Instability, rupture and fluctuations in thin liquid films: Theory and computations
• On the metastability of the hexatic phase during the melting of two-dimensional charged particle solids
• Combining phase field crystal methods with a Cahn-Hilliard model for binary alloys
• Contact melting and the structure of binary eutectic near the eutectic point
• Thermo-Density Coupling in PFC Type Models for the Study of Rapid Crystallization
• Efficient calculation of phase coexistence and phase diagrams: application to a binary phase-field crystal model
• Classical nucleation theory in the phase-field crystal model
• Liquid to solid nucleation via onion structure droplets
• Thermodynamics, formation dynamics and structural correlations in the bulk amorphous phase of the phase-field crystal model
• Uncovering liquid-substrate fluctuation effects on crystal growth and disordered hyperuniformity of two-dimensional materials