14 research outputs found
Recent Developments in Modeling Heteroepitaxy/Heterogeneous Nucleation by Dynamical Density Functional Theory
Crystallization of supersaturated liquids usually starts by epitaxial growth or by heterogeneous
nucleation on foreign surfaces. Herein, we review recent advances made in modeling
heteroepitaxy and heterogeneous nucleation on flat/modulated surfaces and nanoparticles
within the framework of a simple dynamical density functional theory, known as the phase-field
crystal model. It will be shown that the contact angle and the nucleation barrier are nonmonotonous
functions of the lattice mismatch between the substrate and the crystalline phase.
In continuous cooling studies for substrates with lattice mismatch, we recover qualitatively the
Matthews–Blakeslee mechanism of stress release via the misfit dislocations. The simulations
performed for particle-induced freezing will be confronted with recent analytical results,
exploring thus the validity range of the latter. It will be demonstrated that time-dependent
studies are essential, as investigations based on equilibrium properties often cannot identify the
preferred nucleation pathways. Modeling of these phenomena is essential for designing materials
on the basis of controlled nucleation and/or nano-patterning