Related papers: A 3D phase field dislocation dynamics model for bo…
We develop and demonstrate the first general computational tool for finite deformation static and dynamic dislocation mechanics. A finite element formulation of finite deformation (Mesoscale) Field Dislocation Mechanics theory is presented.…
We use the phase-field-crystal (PFC) method to investigate the equilibrium premelting and nonequilibrium shearing behaviors of $[001]$ symmetric tilt grain boundaries (GBs) at high homologous temperature over the complete range of…
Theory predicts limiting gliding velocities that dislocations cannot overcome. Computational and recent experiments have shown that these limiting velocities are soft barriers and dislocations can reach transonic speeds in high rate plastic…
The interaction of dislocations with phase boundaries is a complex phenomenon, that is far from being fully understood. A 2D Peierls-Nabarro finite element (PN-FE) model for studying edge dislocation transmission across fully coherent and…
Discrete dislocation dynamics (DDD) is a widely employed computational method to study plasticity at the mesoscale that connects the motion of dislocation lines to the macroscopic response of crystalline materials. However, the…
To develop a dislocation-based statistical continuum theory of crystal plasticity is a major challenge of materials science.During the last two decades such a theory has been developed for the time evolution of a system of parallel edge…
Collapse modes in compressed simple cubic (SC) and body-centered cubic (BCC) periodic arrangements of elastic frictionless beads were studied numerically using the discrete element method. Under pure hydrostatic compression, the SC…
In this work, the projection-based embedded discrete fracture model (pEDFM) for corner-point grid (CPG) geometry is developed for simulation of flow and heat transfer in fractured porous media. Unlike classical embedded discrete fracture…
In this work, we present crack propagation experiments evaluated by digital image correlation (DIC) for a carbon black filled ethylene propylene diene monomer rubber (EPDM) and numerical modeling with the help of variational phase-field…
Modeling hydrogen diffusion and its absorption in traps is a fundamental first step towards the understanding and prediction of hydrogen embrittlement. In this study, a multiscale approach which includes DFT simulations, OkMC, and…
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…
The phase-field-crystal (PFC) modeling paradigm is rapidly emerging as the model of choice when investigating materials phenomena with atomistic scale effects over diffusive time scales. Recent variants of the PFC model, so-called…
This paper explores the time-domain equations of noble metals, in which Drude model is adopted to describe the dielectric constant, to implement three-dimensional particle-in-cell (PIC) simulations for the surface plasmon excitation with…
This paper proposes a phase field model (PFM) for describing hydraulic fracture propagation in transversely isotopic media. The coupling between the fluid flow and displacement fields is established according to the classical Biot…
We introduce a Phase Field Crystal (PFC) model for particles with n-fold rotational symmetry in two dimensions. Our approach is based on a free energy functional that depends on the reduced one-particle density, the strength of the…
Continuum models of plasticity fail to capture the richness of microstructural evolution because the continuum is a homogeneous construction. The present study shows that an alternative way is available at the mesoscale in the form of truly…
We study the strain relaxation mechanisms of Cu on Pd(111) up to the monolayer regime using two different computational methodologies, basin-hopping global optimization and energy minimization with a repulsive bias potential. Our numerical…
A three-dimensional continuum dislocation theory for single crystals containing curved dislocations is proposed. A set of governing equations and boundary conditions is derived for the true placement, plastic slips, and loop functions in…
In this study, we evaluate multi-configurational trial wave function protocols for phaseless auxiliary field quantum Monte Carlo (ph-AFQMC) on transition metal containing systems. First, we benchmark vertical ionization potentials for 22 3d…
Phase field crystal (PFC) theory, extensively used for modelling the structure of solids, can be derived from dynamical density functional theory (DDFT) via a sequence of approximations. Standard derivations neglect a term of form…