Related papers: Atomistic-to-Continuum Multiscale Modeling with Lo…
We present a comprehensive error analysis of two prototypical atomistic-to-continuum coupling methods of blending type: the energy-based and the force-based quasicontinuum methods. Our results are valid in two and three dimensions, for…
Understanding how a flow turns into an amorphous solid is a fundamental challenge in statistical physics, during which no apparent structural ordering appears. In the athermal limit, the two states are connected by a well-defined jamming…
Ions in ionic liquids and concentrated electrolytes reside in a crowded, strongly-interacting environment, leading to the formation of discrete layers of charges at interfaces. Here, we propose a continuum theory that captures the…
In this manuscript we analyse properties of bound states of an atom interacting with a set of static impurities. We begin with the simplest system of a single atom interacting with two static impurities. We consider two types of…
The properties of liquid crystals can be modelled using an order parameter which describes the variability of the local orientation of rod-like molecules. Defects in the director field can arise due to external factors such as applied…
A mobile Coulomb gas permeating a fixed background crystalline lattice of charged colloidal crystals is subject to an electrostatic-elastic coupling, which we study on the continuum level by introducing a minimal coupling between…
Electrostatic forces play many important roles in molecular biology, but are hard to model due to the complicated interactions between biomolecules and the surrounding solvent, a fluid composed of water and dissolved ions. Continuum model…
Chemical transformations, such as ion exchange, are commonly employed to modify nanocrystal compositions. Yet the mechanisms of these transformations, which often operate far from equilibrium and entail mixing diverse chemical species,…
Anisotropic magnetic colloids with permanent dipole moments exhibit rich field-responsive behavior arising from the interplay between particle geometry, dipolar interactions, and external driving. Modeling these systems remains challenging…
Elastic interactions arising from a difference of lattice spacing between two coherent phases can have a strong influence on the phase separation (coarsening) of alloys. If the elastic moduli are different in the two phases, the elastic…
In this paper, we theoretically study the electrostatic interaction between a pair of identical colloids with constant surface potentials sitting in close vicinity of each other at a fluid interface. By employing a simplified yet reasonable…
Deviations from the perfect atomic arrangements in crystals play an important role in affecting their properties. Similarly, diffusion of such deviations is behind many microstructural changes in solids. However, observation of point defect…
Next-generation lithium-ion batteries with silicon anodes have positive characteristics due to higher energy densities compared to state-of-the-art graphite anodes. However, the large volume expansion of silicon anodes can cause high…
In this work a periodic crystal with point defects is described in the framework of linear response theory for broken symmetry states using correlation functions and Zwanzig-Mori equations. The main results are microscopic expressions for…
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…
In this research, atomistic molecular dynamics simulations are combined with mesoscopic phase-field computational methods in order to investigate phase-transformation in polycrystalline Aluminum microstructure. In fact, microstructural…
We investigate the emergence of rigid polycrystalline structures from atomistic particle systems. The atomic interaction is governed by a suitably normalized pair interaction energy, where the `sticky disk' interaction potential models the…
The properties of crystals consisting of several components can be widely tuned. Often solid solutions are produced, where substitutional or interstitional disorder determines the crystal thermodynamic and mechanical properties. The…
Dielectric properties are intimately related to the content and composition of the liquid phase present in micro- and mesoporous materials. The presence of ions is recognized to affect the dielectric response of electrolytes in a complex…
Chemical disorder, originating from the mixed occupation of crystallographic sites by multiple elements, is widespread in alloys, ceramics, and compositionally complex materials, where short- and long-range orderings can strongly influence…