Related papers: Amplitude Expansion Phase Field Crystal (APFC) Mod…
A nonlocal phase-field crystal (NPFC) model is presented as a nonlocal counterpart of the local phase-field crystal (LPFC) model and a special case of the structural PFC (XPFC) derived from classical field theory for crystal growth and…
Phase field crystal (PFC) models constitute a field theoretical approach to solidification, melting and related phenomena at atomic length and diffusive time scales. One of the advantages of these models is that they naturally contain…
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…
Crystal lattice deformations can be described microscopically by explicitly accounting for the position of atoms or macroscopically by continuum elasticity. In this work, we report on the description of continuous elastic fields derived…
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…
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…
In this work, we present a 3D Phase Field Dislocation Dynamics (PFDD) model for body-centered cubic (BCC) metals. The model formulation is extended to account for the dependence of the Peierls barrier on the line-character of the…
Lattice defects in crystalline materials create long-range elastic fields which can be modelled on the atomistic scale using an infinite system of discrete nonlinear force balance equations. Starting with these equations, this work…
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…
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 develop a preconditioner for the linear system arising from a finite element discretization of the Phase Field Crystal (PFC) equation. The PFC model serves as an atomic description of crystalline materials on diffusive time scales and…
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…
A computational method is developed for the study of mechanical response and fracture behavior of phase field crystals (PFC), to overcome a limitation of the PFC dynamics which lacks an effective mechanism for describing fast mechanical…
One of the major difficulties in employing phase field crystal (PFC) modeling and the associated amplitude (APFC) formulation is the ability to tune model parameters to match experimental quantities. In this work we address the problem of…
Highly anisotropic interfaces play an important role in the development of material microstructure. Using the diffusive atomistic phase-field crystal (PFC) formalism, we determine the capability of the model to quantitatively describe these…
The phase-field crystal model (PFC) describes crystal structures at diffusive timescales through a periodic order parameter representing the atomic density. One of its main features is that it naturally incorporates elastic and plastic…
The phase field crystal (PFC) approach extends the notion of phase field models by describing the topology of the microscopic structure of a crystalline material. One of the consequences is that local variation of the interatomic distance…
The primary factors controlling defect stability in phase-field crystal (PFC) models are examined, with illustrative examples involving several existing variations of the model. Guidelines are presented for constructing models with stable…
During phase transitions certain properties of a material change, such as composition field and lattice-symmetry distortions. These changes are typically coupled, and affect the microstructures that form in materials. Here, we propose a 2D…
Fracture is a fundamental mechanism of materials failure. Propagating cracks can exhibit a rich dynamical behavior controlled by a subtle interplay between microscopic failure processes in the crack tip region and macroscopic elasticity. We…