Related papers: Deriving phase field crystal theory from dynamical…
Phase field crystals (PFC) are a tool for simulating materials at the atomic level. They combine the small length-scale resolution of molecular dynamics (MD) with the ability to simulate dynamics on mesoscopic time scales. We show how PFC…
We introduce a Phase Field Crystal (PFC) model for particles with n-fold rotational symmetry in two dimensions. Our approach is based on a free energy functional that depends on the reduced one-particle density, the strength of the…
We extend the phase field crystal (PFC) framework to quantitative modeling of polycrystalline graphene. PFC modeling is a powerful multiscale method for finding the ground state configurations of large realistic samples that can be further…
In materials science the phase field crystal approach has become popular to model crystallization processes. Phase field crystal models are in essence Landau-Ginzburg-type models, which should be derivable from the underlying microscopic…
We apply a simple dynamical density functional theory, the phase-field crystal (PFC) model of overdamped conservative dynamics, to address polymorphism, crystal nucleation, and crystal growth in the diffusion-controlled limit. We refine the…
Dendritic growth, and the formation of material microstructure in general, necessarily involves a wide range of length scales from the atomic up to sample dimensions. The phase field approach of Langer, enhanced by optimal asymptotic…
The phase field crystal (PFC) model captures the elastic and topological properties of crystals with a single scalar field at small undercooling. At large undercooling, new foam-like behavior emerges. We characterize this foam phase of the…
We introduce a dislocation density tensor and derive its kinematic evolution law from a phase field description of crystal deformations in three dimensions. The phase field crystal (PFC) model is used to define the lattice distortion,…
The anisotropic phase-field crystal model recently proposed and used by Prieler et al. [J. Phys.: Condens. Matter 21, 464110 (2009)] is derived from microscopic density functional theory for anisotropic particles with fixed orientation.…
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects in crystalline solids, though the ideas can be used in…
This work addresses differences in predicted elastic fields created by dislocations either by the Phase Field Crystal (PFC) model, or by static Field Dislocation Mechanics (FDM). The PFC order parameter describes the topological content of…
In this paper the relationship between the density functional theory of freezing and phase field modeling is examined. More specifically a connection is made between the correlation functions that enter density functional theory and the…
Material properties controlled by evolving defect structures, such as mechanical response, often involve processes spanning many length and time scales which cannot be modeled using a single approach. We present a variety of new results…
Direct correlation functions (DCFs), linked to the second functional derivative of the free energy with respect to the one-particle density, play a fundamental role in a statistical mechanics description of matter. This holds in particular…
We derive a phase field crystal model that couples the diffusive evolution of a microscopic structure with the fast dynamics of a macroscopic velocity field, explicitly accounting for the relaxation of elastic excitations. This model…
Effects of three-point direct correlation on properties of the phase field crystal (PFC) modeling are examined, for the control of various ordered and disordered phases and their coexistence in both three-dimensional and two-dimensional…
The phase-field crystal (PFC) model describes crystal structures at diffusive timescales through a periodic, microscopic density field. It has been proposed to model elasticity in crystal growth and encodes most of the phenomenology related…
The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…
We consider a system of particles interacting via a purely repulsive, soft-core potential recently introduced to model effective pair interactions between dendrimers, which is expected to lead to the formation of crystals with multiple…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…