Related papers: Simulating complex crystal structures using the ph…
The phase-field crystal model is by now widely used in order to predict crystal nucleation and growth. For colloidal solidification with completely overdamped individual particle motion, we show that the phase-field crystal dynamics can be…
We use video microscopy to follow the phase-space trajectory of a two-dimensional colloidal model liquid and calculate three-point correlation functions from the measured particle configurations. Approaching the fluid-solid transition by…
In this study, we present a novel approach along with the needed computational strategies for efficient and scalable feature engineering of the crystal structure in compounds of different chemical compositions. This approach utilizes a…
We review how phase-field models contributed to the understanding of various aspects of crystal nucleation including homogeneous and heterogeneous processes, and their role in microstructure evolution. We recall results obtained both by the…
A phase-field crystal model based on the density-field approach incorporating high-order interparticle direct correlations is developed to study vapor-liquid-solid coexistence and transitions within a single continuum description.…
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…
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…
Understanding the morphology formation process of solution-cast photoactive layers (PALs) is crucial to derive design rules for optimized and reliable third generation solar cell fabrication. For this purpose, a Phase-Field (PF)…
We point out the high physical correctness of the use and the concept of the crystal-field approach, even if is used to metallic magnetic materials of transition-metal 3d/4f/5f compounds. We discuss the place of the crystal-field theory in…
We investigate the possibility to control the symmetry of ordered states in phase-field crystal models by tuning nonlinear resonances. In two dimensions, we find that a state of square symmetry as well as coexistence between squares and…
We present a new approach to computing multiplets for core spectroscopies, whereby the crystal field is constructed explicitly from the positions and charges of surrounding atoms. The simplicity of the input allows the consideration of…
In this paper we analyze and implement a second-order-in-time numerical scheme for the three-dimensional phase field crystal (PFC) equation. The numerical scheme was proposed in [46], with the unique solvability and unconditional energy…
We consider near-critical two-dimensional statistical systems with boundary conditions inducing phase separation on the strip. By exploiting low-energy properties of two-dimensional field theories, we compute arbitrary $n$-point correlation…
We extend the phase field crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of…
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…
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 investigate the formation and stability of icosahedral quasicrytalline structures using a dynamic phase field crystal model. Nonlinear interactions between density waves at two length scales stabilize three-dimensional quasicrystals. We…
Phase field crystal (PFC) models constitute central tools for a microscopic understanding of the dynamics of complex systems in soft matter physics. They have found widespread application in the modeling of the uniaxial orientational…
The central goal of crystal engineering is to develop precise control over material function \emph{via} rational design of structure. A particularly successful realisation of this paradigm is the example of hybrid improper ferroelectricity…
We use molecular simulation to construct equilibrium phase diagrams for two recently introduced model materials with isotropic, soft-repulsive pair interactions designed to favor diamond and simple cubic lattice ground states, respectively,…