Related papers: Data-mining of dislocation microstructures: concep…
Structural and thermodynamic consistency of coarse-graining models across multiple length scales is essential for the predictive role of multi-scale modeling and molecular dynamic simulations that use mesoscale descriptions. Our approach is…
We study the dynamic process occurring when a granular assembly is displaced by a solid impactor. The momentum transfer from the impactor to the target is shown to occur through sporadic, normal collisions of high force carrying grains at…
Predicting the behaviour of complex systems is one of the main goals of science. An important example is plastic deformation of micron-scale crystals, a process mediated by collective dynamics of dislocations, manifested as broadly…
Continuum dislocation dynamics (CDD) represents the evolution of systems of curved and connected dislocation lines in terms of density-like field variables which include the volume density of loops (or 'curvature density') as an additional…
In this paper, we present a dislocation-density-based three-dimensional continuum model, where the dislocation substructures are represented by pairs of dislocation density potential functions (DDPFs), denoted by $\phi$ and $\psi$. The slip…
Deformation gradient tensor fields are reconstructed in three dimensions (mapping all 9 tensor components) using synthetic Dark-Field X-ray Microscopy data. Owing to the unique properties of the microscope, our results imply that the…
We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale \emph{ab-intio} simulations. The approach is based on MacroDFT, a coarse-grained…
Developing physics-based models for molecular simulation requires fitting many unknown parameters to diverse experimental datasets. Traditionally, this process is piecemeal and difficult to reproduce, leading to a fragmented landscape of…
A mesoscopic coarse-grain model for computationally-efficient simulations of biomembranes is presented. It combines molecular dynamics simulations for the lipids, modeled as elastic chains of beads, with multiparticle collision dynamics for…
The current work extends the well established approach of Kocks and Mecking by a more realistic description of strain-hardening using an original dislocation density law with a revisited physical understanding of dynamic recovery, without…
We propose an energy-consistent mathematical model for motion of dislocation curves in elastic materials using the idea of phase field model. This reveals a hidden gradient flow structure in the dislocation dynamics. The model is derived as…
Capturing and predicting the effective mechanical properties of highly porous cellular media still represents a significant challenge for the research community, due to their complex structural interdependencies and known size effects.…
The core structure of dislocations is critical to their mobility, cross slip, and other plastic behaviors. Atomistic simulation of the core structure is limited by the size of first-principles density functional theory (DFT) calculation and…
The dynamics of dislocation assemblies in deforming crystals indicate the emergence of collective phenomena, intermittent fluctuations and strain avalanches. In polycrystalline materials, the understanding of plastic deformation mechanisms…
As a complementary tool to laboratory experiments, discrete numerical simulation, applied to granular materials, provides valuable information on the grain and contact scale microstructure, thereby enabling one to better understand the…
Progress toward a first-principles theory of plasticity and work-hardening is currently impeded by an insufficient picture of dislocation kinetics (the dynamic effect of driving forces in a given dislocation theory). This is because present…
We present a real-space formulation for coarse-graining Kohn-Sham Density Functional Theory that significantly speeds up the analysis of material defects without appreciable loss of accuracy. The approximation scheme consists of two steps.…
The stress-driven motion of dislocations in crystalline solids, and thus the ensuing plastic deformation process, is greatly influenced by the presence or absence of various point-like defects such as precipitates or solute atoms. These…
It is important to accurately model materials' properties at lower length scales (micro-level) while translating the effects to the components and/or system level (macro-level) can significantly reduce the amount of experimentation required…
Simulation-based approaches to microstructure generation can suffer from a variety of limitations, such as high memory usage, long computational times, and difficulties in generating complex geometries. Generative machine learning models…