Related papers: Phase Field Crystals as a Coarse-Graining in Time …
Results are presented from numerical experiments aiming at the computation of stochastic phase-field models for phase transformations by coarse-graining molecular dynamics. The studied phase transformations occur between a solid crystal and…
Perovskite solar cells (PSC) are promising potential competitors to established photovoltaic technologies due to their superior efficiency and low-cost solution processability. However, the limited understanding of the crystallization…
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…
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 active Phase-Field-Crystal (aPFC) model combines elements of the Toner-Tu theory for self-propelled particles and the classical Phase-Field-Crystal (PFC) model that describes the transition between liquid to crystalline phases. In the…
This paper studies how solute segregation and its relationship to grain boundary energy in binary alloys is captured in the phase field crystal (PFC) formalism, a continuum method that incorporates atomic scale elasto-plastic effects on…
Using the recently developed theory of rigorously validated numerics, we address the Phase-Field-Crystal (PFC) model at the microscopic (atomistic) level. We show the existence of critical points and local minimizers associated with…
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…
In this paper, we study the phase field models with fractional-order in time. The phase field models have been widely used to study coarsening dynamics of material systems with microstructures. It is known that phase field models are…
A multiscale scheme combining molecular dynamics (MD) and microscopic phase-field theory is proposed to study the structural phase transformations in solids with inhomogeneous strain field. The approach calculates strain response based on…
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…
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)…
In this paper we describe a new model for solidification with heat flux using the phase field crystal (PFC) framework. The equations are thermodynamically consistent, in the sense that the time rate of change of the entropy density is…
We describe a general method to model multicomponent ordered crystals using the phase-field crystal (PFC) formalism. As a test case, a generic B2 compound is investigated. We are able to produce a line of either first-order or second-order…
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…
Sintering is an important processing step in both ceramics and metals processing. The microstructure resulting from this process determines many materials properties of interest. Hence the accurate prediction of the microstructure,…
We develop and analyze a two-mode phase-field-crystal model to describe fcc ordering. The model is formulated by coupling two different sets of crystal density waves corresponding to <111> and <200> reciprocal lattice vectors, which are…
We derive the amplitude expansion for a phase-field-crystal (APFC) model that captures the basic physics of magneto-structural interactions. The symmetry breaking due to magnetization is demonstrated, and the characterization of the…
A phase field theory of polycrystalline solidification is presented that is able to describe the nucleation and growth of anisotropic particles with different crystallographic orientation in three dimensions. As opposed with the…
We optimize a numerical time-stabilization routine for the phase-field crystal (PFC) models of solidification. By numerical experiments, we showcase that our approach can improve the accuracy of underlying time integration schemes by a few…