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We study the properties of convex functionals which have been proposed for the simulation of charged molecular systems within the Poisson-Boltzmann approximation. We consider the extent to which the functionals reproduce the true…
Time-dependent density functional theory, proposed recently in the context of atomic diffusion and non-equilibrium processes in solids, is tested against Monte Carlo simulation. In order to assess the basic approximation of that theory, the…
Dislocations are the carriers of plasticity in crystalline materials. Their collective interaction behavior is dependent on the strain rate and sample size. In small specimens, details of the nucleation process are of particular importance.…
We outline a methodology for the simulation of particle-laden flows whereby the dispersed and fluid phases are two-way coupled. The drag force which couples fluid and particle momentum depends on the undisturbed fluid velocity at the…
We study a model describing the slow flow of a fluid through a deformable, porous, elastic solid undergoing small deformations. The stress-strain relationship of the solid incorporates nonlinear effects, formulated as a perturbation of the…
The dislocation core is an important region as it controls many important properties of materials. Elasticity breaks down in the core and the stress, force, and energy diverge at the dislocation line. We consider three commonest methods…
Although continuum theory has been widely used to describe the long-range elastic behavior of dislocations, it is limited in its ability to describe mechanical behaviors that occur near dislocation cores. This limit of the continuum theory…
Aside from the Volterra field, dislocations create a core field, which can be modeled in linear anisotropic elasticity theory with force and dislocation dipoles. We derive an expression of the elastic energy of a dislocation taking full…
A hard sphere fluid confined by hard, structureless, and parallel walls is investigated using a certain version of weighted density functional theory. The density profile, the excess coverage, the finite size contribution to the free…
We reformulate the theory of polycrystalline plasticity, in externally driven, nonequilibrium situations, by writing equations of motion for the flow of energy and entropy associated with dislocations. Within this general framework, and…
In this work, we propose a fully discrete energy stable scheme for the phase-field moving contact line model with variable densities and viscosities. The mathematical model consists of a Cahn-Hilliard equation, a Navier-Stokes equation and…
Numerical studies of dislocation pair correlations have played a central role in deriving a continuum theory from the equations of motion of 2D dislocation systems in a mathematically rigorous way. As part of an effort to extend this theory…
We propose a nonlinear Discrete Duality Finite Volume scheme to approximate the solutions of drift diffusion equations. The scheme is built to preserve at the discrete level even on severely distorted meshes the energy / energy dissipation…
We extend the theory of structured deformations to the setting of linearized elasticity by providing an integral representation for the underlying energy that features bulk and surface contributions. Our derivation is obtained both via a…
In seeking to understand at a microscopic level the response of dislocations to stress we have undertaken to study as completely as possible the simplest case: a single dislocation in a two dimensional crystal. The intention is that results…
Relaxation processes of dislocation systems are studied by two-dimensional dynamical simulations. In order to capture generic features, three physically different scenarios were studied and power-law decays found for various physical…
We investigate the depinning transition occurring in dislocation assemblies. In particular, we consider the cases of regularly spaced pileups and low angle grain boundaries interacting with a disordered stress landscape provided by solute…
This chapter reviews the different methodological aspects of the ab ini-tio modeling of dislocations. Such simulations are now frequently used to study the dislocation core, i.e. the region in the immediate vicinity of the line defect where…
In this paper, a statistical physical derivation of thermodynamically consistent fluid mechanical equations is presented for non-isothermal viscous molecular fluids. The coarse-graining process is based on (i) the adiabatic expansion of the…
We construct conforming finite element elasticity complexes on Worsey-Farin splits in three dimensions. Spaces for displacement, strain, stress, and the load are connected in the elasticity complex through the differential operators…