Related papers: Free energy function of dislocation densities by l…
We study dislocation networks in the plane using the vectorial phase-field model introduced by Ortiz and coworkers, in the limit of small lattice spacing. We show that, in a scaling regime where the total length of the dislocations is…
The assembly of proteins in membranes plays a key role in many crucial cellular pathways. Despite their importance, characterizing transmembrane assembly remains challenging for experiments and simulations. Equilibrium molecular dynamics…
The importance of accurate simulation of the plastic deformation of ductile metals to the design of structures and components is well-known. Many techniques exist that address the length scales relevant to deformation pro- cesses, including…
We propose a model to study the plasticity of ice single crystals by numerical simulations. The model includes the long-range character of the interaction among dislocations, as well as the possibility of mutual annihilation of these line…
The use of energy functionals based on density as the basic variable is advocated for ab initio molecular dynamics. It is demonstrated that the constraint of positivity of density can be incorporated easily by using square root density for…
This study presents a generalized multiscale nonlocal elasticity theory that leverages distributed order fractional calculus to accurately capture coexisting multiscale and nonlocal effects within a macroscopic continuum. The nonlocal…
Dislocation based modeling of plasticity is one of the central challenges at the crossover of materials science and continuum mechanics. Developing a continuum theory of dislocations requires the solution of two long standing problems: (i)…
We employed a real-space formulation of orbital-free density functional theory using finite-element basis to study the defect-core and energetics of an edge dislocation in Aluminum. Our study shows that the core-size of a perfect edge…
The basic continuum model for polar fluids is deceptively simple. The free energy integral consists of four terms: The coupling of polarization to an external field, the electrostatic energy of the induced electric field interacting with…
It has been shown in experiments that self-climb of prismatic dislocation loops by pipe diffusion plays important roles in their dynamical behaviors, e.g., coarsening of prismatic loops upon annealing, as well as the physical and mechanical…
Nanoindentation is a convenient method to investigate the mechanical properties of materials on small scales by utilizing low loads and small indentation depths. However, the effect of grain boundaries (GB) on the nanoindentation response…
Microcrystals deform very differently from their macroscopic counterparts, displaying a size-dependent yield stress and intermittent plastic strain bursts. Here we demonstrate that size effects and strain bursts may be just two different…
Calculating relative free energies is a topic of substantial interest and has many applications including solvation and binding free energies, which are used in computational drug discovery. However, there remain the challenges of accuracy,…
In this paper we have investigated, through computer simulations, dislocation nucleation and dislocation dynamics in a heterostructure system with the lattice-mismatch interface, i.e. a system with internal strain. In particular, we have…
The organization of water molecules and ions between charged mineral surfaces determines the stability of colloidal suspensions and the strength of phase-separated particulate gels. In this article we assemble a density functional that…
We use a real-space formulation of orbital-free DFT to study the core energetics and core structure of an isolated screw dislocation in Aluminum. Using a direct energetics based approach, we estimate the core size of a perfect screw…
Plastic deformation is mediated by the creation and movement of dislocations, and at high stress the latter is dominated by dislocation drag from phonon wind. By simulating a 1-D shock impact problem we analyze the importance of accurately…
A typical feature of spontaneous collapse models which aim at localizing wavefunctions in space is the violation of the principle of energy conservation. In the models proposed in the literature the stochastic field which is responsible for…
Kinetics of dislocations is studied by means of computer simulation during intensive plastic deformation. The dynamical effect in the form of soliton-like wave of sharply disrupted interparticle bonds is observed. Along with it, micropores…
A detailed analytical and numerical analysis for the dislocation cloud surrounding a disclination is presented. The analytical results show that the combined system behaves as a single disclination with an effective fractional charge which…