Related papers: Continuum Model and Numerical Method for Dislocati…
A discrete model and the regular solution approximation are applied to describe the effect of grain boundary motion on grain boundary phase transformations in a binary alloy. The model predicts all thermodynamic properties of the grain…
This work is based upon a coupled, lattice-based continuum formulation that was previously applied to problems involving strong coupling between mechanics and mass transport; e.g. diffusional creep and electromigration. Here we discuss an…
We describe a molecular dynamics framework for the direct calculation of the short-ranged structural forces underlying grain-boundary premelting and grain-coalescence in solidification. The method is applied in a comparative study of (i) a…
In this paper, we develop the constraint energy minimizing generalized multiscale finite element method (CEM-GMsFEM) for convection-diffusion equations with inhomogeneous Dirichlet, Neumann and Robin boundary conditions, along with…
Solids with spatial variations in the crystalline axes naturally evolve into cells or grains separated by sharp walls. Such variations are mathematically described using the Nye dislocation density tensor. At high temperatures,…
Atomic diffusion affects the properties of various engineering materials, which predominantly occur in the polycrystalline state. A rigorous description of polycrystalline diffusion must therefore account for crystallographic defects,…
Coarse-graining or model reduction is a term describing a range of approaches used to extend the time-scale of molecular simulations by reducing the number of degrees of freedom. In the context of molecular simulation, standard…
Emergent grain boundaries at free surface control material properties such as nanomaterial strength, catalysis, and corrosion. Recently the restructuring of emergent boundaries on copper (111) surfaces was discovered experimentally and…
A method for solving three dimensional discrete dislocation plasticity boundary-value problems using a monopole representation of the dislocations is presented. At each time step, the displacement, strain and stress fields in a finite body…
The properties of the processes of deformation of a packing of rigid grains are analysed when the exact distribution of the normal forces at contacts is known. Importance of grain rotation and of counter-rotation of adjacent grains is…
We study segregation of granular mixtures in the continuous avalanche regime (for frequencies above ~ 1 rpm) in thin rotating drums using a continuum theory for surface flows of grains. The theory predicts profiles in agreement with…
Dust grains play a major role in many astrophysical contexts. They affect the chemical, magnetic, dynamical, and optical properties of their environment, from galaxies down to the interstellar medium, star-forming regions, and…
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…
We present a high-fidelity three dimensional computational framework for simulating the bulk mechanical behavior of granular aggregates composed of deformable brittle grains. Departing from classical discrete element methods (DEM), our…
In this paper we derive a line tension model for dislocations in 3d starting from a geometrically nonlinear elastic energy with quadratic growth. In the asymptotic analysis, as the amplitude of the Burgers vectors (proportional to the…
We present a higher-order boundary condition for atomistic simulations of dislocations that address the slow convergence of standard supercell methods. The method is based on a multipole expansion of the equilibrium displacement, combining…
In classical elasticity theory the stress-field of a dislocation is characterized by a $1/r$-type singularity. When such a dislocation is considered together with an Allen-Cahn-type phase-field description for microstructure evolution this…
Twist grain boundaries are widely observed in lamellar phases of block copolymers. A mesoscopic model of the copolymer is used to obtain stationary configurations that include a twist grain boundary, and to analyze their stability against…
Depending on their sizes, dust grains store more or less charges, catalyse more or less chemical reactions, intercept more or less photons and stick more or less efficiently to form embryos of planets. Hence the need for an accurate…
We study by means of numerical simulations the model of dissipative particle dynamics with energy conservation for the simple case of thermal conduction. It is shown that the model displays correct equilibrium fluctuations and reproduces…