Related papers: Phase-field Crystals with Elastic Interactions
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 employ two different atomistic methods to investigate solute-defect interactions in nanosized palladium-hydrogen (Pd-H) systems across multiple time scales. The first method, referred to as Diffusive Molecular Dynamics (DMD), focuses on…
Computational modeling of faulting processes is an essential tool for understanding earthquake mechanics but remains challenging due to the structural and material complexities of fault zones. The phase-field method has recently enabled…
This study addresses ductile fracture of single grains in metals by modeling of the formation and propagation of transgranular cracks. A proposed model integrates gradient extended hardening, phase-field modeling for fracture, and crystal…
Molecular dynamics simulations are performed to study the [100] and [111] orientations of the crystal-melt interface between an ordered two-component hard sphere with a NaCl structure and its coexisting binary hard-sphere fluid. The…
In this work the systems composed of particles interacting with hard potential are investigated. These systems feature certain modifications to the crystal structure - selected particles are replaced with ones that differ slightly in their…
This paper proposes a phase field model for fracture in poroelastic media. The porous medium is modeled based on the classical Biot poroelasticity theory and the fracture behavior is controlled by the phase field model. Moreover, the…
Despite their success in microscale modeling of materials, atomistic methods are still limited by short time scales, small domain sizes, and high strain rates. Multiscale formulations can capture the continuum-level response of solids over…
We develop a fully coupled theoretical description of dislocation dynamics on deformable crystalline surfaces, using continuum modeling and the amplitude-phase-field crystal (APFC) framework extended to curved geometries. We derive a…
Applied magnetic fields can alter phase equilibria and kinetics in steels; however, quantitatively resolving how magnetic, chemical, and elastic driving forces jointly influence the microstructure remains challenging. We develop a…
The paper describes a novel methodology of designing granular phononic crystals for acoustic wave manipulations. A discrete element method is utilized to model the dynamics of a pulse wave propagating through the densely packed assembly of…
In this paper, we have firstly proposed a new one-dimensional variable frequency photonic crystals (VFPCs), and calculated the transmissivity and the electronic field distribution of VFPCs with and without defect layer, and considered the…
We introduce the concept of effective phononic crystals, which combine periodicity with varying isotropic material properties to force periodic coefficients in the elastic equations of motion in a non-Cartesian basis. Periodic coefficients…
This paper considers particle propagation in a cylindrical molecular communication channel, e.g. a simplified model of a blood vessel. Emitted particles are influenced by diffusion, flow, and a vertical force induced e.g. by gravity or…
The amplitude expansion for a magnetic phase-field-crystal (magnetic APFC) model enables a convenient coarse-grained description of crystalline structures under the influence of magnetic fields. Considering higher-order magnetic coupling…
We experimentally determine the lattice dynamics of black phosphorus layered crystals through a combination of x-ray diffuse scattering and inelastic x-ray scattering, and we rationalize our experimental findings using $\textit{ab initio}$…
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,…
The evolution of interfaces is intrinsic to many physical processes ranging from cavitation in fluids to recrystallization in solids. Computational modeling of interface motion entails a number of challenges, many of which are related to…
In this study, we use discrete dislocation dynamics (DDD) simulation to investigate the effect of heterogeneous dislocation density on the transition between quasi-elastic deformation and plastic flow in face-centered cubic single crystals.…
We propose a hybrid deterministic and stochastic approach to achieve extended time scales in atomistic simulations that combines the strengths of molecular dynamics (MD) and Monte Carlo (MC) simulations in an easy-to-implement way. The…