Related papers: Metadynamics for Vacancy Dynamics in Crystals
A novel, concurrent multiscale approach to meso/macroscale plasticity is demonstrated. It utilizes a carefully designed coupling of a partial differential equation (pde) based theory of dislocation mediated crystal plasticity with…
Reversible conversion over multi-million-times in bond types between metavalent and covalent bonds becomes one of the most promising bases for universal memory. As the conversions have been found in metastable states, extended category of…
Metasurfaces provide applications for a variety of flat elements and devices due to the ability to modulate light with subwavelength structures. The working principle meanwhile gives rise to the crucial problem and challenge to protect the…
The interfacial free energy is a central quantity in crystallization from the meta-stable melt. In suspensions of charged colloidal spheres, nucleation and growth kinetics can be accurately measured from optical experiments. In previous…
A free-energy functional that contains both the symmetry conserved and symmetry broken parts of the direct pair correlation function has been used to investigate the freezing of a system of hard spheres into crystalline and amorphous…
In this study, we carried out equilibrium molecular dynamics (EMD) simulations of the liquid-liquid interface between two different Lennard-Jones components with varying miscibility, where we examined the relation between the interfacial…
In order to better understand the occurrence of phase transitions, we adopt an approach based on the study of energy landscapes: The relation between stationary points of the potential energy landscape of a classical many-particle system…
A novel FFT-based phase-field fracture framework for modelling fatigue crack initiation and propagation at the microscale is presented. A damage driving force is defined based on the stored energy and dislocation density, relating…
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…
Metasurface-based fluid antenna systems (FASs) have been recently proposed as an inexpensive, scalable and practical alternative implementation for the fluid-antenna concept. This work thoroughly evaluates the performance of…
An intrinsic feature of nearly all internal interfaces in crystalline systems (homo- and hetero-phase) is the presence of disconnections (topological line defects constrained to the interface that have both step and dislocation character).…
We propose a new method to obtain kinetic properties of infrequent events from molecular dynamics simulation. The procedure employs a recently introduced variational approach [Valsson and Parrinello, Phys. Rev. Lett. 113, 090601 (2014)] to…
An overview of theoretical results and experimental data on the thermodynamics, structure and dynamics of the heterophase glass-forming liquids is presented. The theoretical approach is based on the mesoscopic heterophase fluctuations model…
Dynamical matching occurs in a variety of important organic chemical reactions. It is observed to be a result of a potential energy surface (PES) having specific geometric features. In particular, a region of relative flatness where…
A new three-dimensional (3D) multiphase computational fluid dynamics (CFD) model for adsorption physics in packed beds of spherical beads is developed and validated. The model is constituted at a macroscopic scale that integrates new…
We develop an analytical framework for self-stabilizing optical manipulation of freestanding metasurfaces in three dimensions. Our framework reveals that the challenging problem of stabilization against translational and rotational…
The continuum dislocation dynamics framework for mesoscale plasticity is intended to capture the dislocation density evolution and the deformation of crystals when subjected to mechanical loading. It does so by solving a set of transport…
The structure and properties of vacancies in a 2 nm Si nano-crystal are studied using a real space density functional theory/pseudopotential method. It is observed that a vacancy's electronic properties and energy of formation are directly…
The finite size and interface effects on equilibrium crystal shape (ECS) have been investigated for the case of a surface free energy density including step stiffness and inverse-square step-step interactions. Explicitly including the…
The phase-field crystal equation, a parabolic, sixth-order and nonlinear partial differential equation, has generated considerable interest as a possible solution to problems arising in molecular dynamics. This is because the phase-field…