Related papers: Phase-field-crystal model for fcc ordering
Comprehensive investigations of crystalline systems often require methods bridging atomistic and continuum scales. In this context, coarse-grained mesoscale approaches are of particular interest as they allow the examination of large…
Phase-Field Crystal (PFC) models are able to resolve atomic length scale features of materials during temporal evolution over diffusive time scales. Traditional PFC models contain solid and liquid phases, however many important materials…
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…
This paper introduces a new structural phase field crystal (PFC) type model that expands the PFC methodology to a wider class of structurally complex crystal structures than previously possible. Specifically, our new approach allows for…
The phase field crystal (PFC) method has emerged as a promising technique for modeling materials with atomistic resolution on mesoscopic time scales. The approach is numerically much more efficient than classical density functional theory…
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…
A new phase field crystal (PFC) type theory is presented, which accounts for the full spectrum of solid-liquid-vapor phase transitions within the framework of a single density order parameter. Its equilibrium properties show the most…
We discuss an active phase field crystal (PFC) model that describes a mixture of active and passive particles. First, a microscopic derivation from dynamical density functional theory (DDFT) is presented that includes a systematic treatment…
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…
In a recent class of phase field crystal (PFC) models, the density order parameter is coupled to powers of its mean field. This effectively introduces a phenomenology of higher-order direct correlation functions acting on long wavelengths,…
We present a mesoscale description of deformations and defects in thin, flexible sheets with crystalline order, tackling the interplay between in-plane elasticity, out-of-plane deformation, as well as dislocation nucleation and motion. Our…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
The phase-field crystal model in its amplitude equation approximation is shown to provide an accurate description of the deformation field in defected crystalline structures, as well as of dislocation motion. We analyze in detail the…
We present thermodynamic relationships between the free energy of the phase-field crystal (PFC) model and thermodynamic state variables for bulk phases under hydrostatic pressure. This relationship is derived based on the thermodynamic…
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…
Amplitude representations of a binary phase field crystal model are developed for a two dimensional triangular lattice and three dimensional BCC and FCC crystal structures. The relationship between these amplitude equations and the standard…
The phase field crystal model allows the study of materials on atomic length and diffusive time scales. It accounts for elastic and plastic deformation in crystal lattices, including several processes such as growth, dislocation dynamics,…
The world of two-dimensional crystals is of great significance for the design and study of structural and functional materials with novel properties. The world of two-dimensional crystals is of great significance for the design and study of…
The dynamics of phase field crystal (PFC) modeling is derived from dynamical density functional theory (DDFT), for both single-component and binary systems. The derivation is based on a truncation up to the three-point direct correlation…
Using a generalized order parameter gradient expansion within density functional theory, we derive a phase-field-crystal model for liquid crystals composed by apolar particles in three spatial dimensions. Both the translational density and…