Related papers: Molecular static simulation of edge dislocation co…
We analyze the dislocation content of grain boundary (GB) phase junctions, i.e., line defects separating two different GB phases coexisting on the same GB plane. While regular GB disconnections have been characterized for a variety of…
Atomistic simulations of the molecular dynamics/statics kind are regularly used to study small scale plasticity. Contemporary simulations are performed with tens to hundreds of millions of atoms, with snapshots of these configurations…
A multiscale approach based on molecular dynamics (MD) and kinetic Monte Carlo (kMC) methods is developed to simulate the dynamics of an $\langle \mathbf{a} \rangle$ screw dislocation in $\alpha$-Ti. The free energy barriers for the core…
In this contribution, the use of discrete simulations to formulate an anisotropic damage model is investigated. It is proposed to use a beam-particle model to perform numerical characterization tests. Indeed, this discrete model explicitly…
Disclination configurations of a nematic liquid crystal are studied within a self-consistent molecular field theory. The theory is based on a tensor order parameter, and can accommodate anisotropic elastic energies without the known…
Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Although the elastic limits of systems with surface defects remain…
The increasing number of protein-based metamaterials demands reliable and efficient theoretical and computational methods to study the physicochemical properties they may display. In this regard, we develop a simulation strategy based on…
Damage nucleation from repeated dislocation absorption at a grain boundary is simulated with molecular dynamics. At the grain boundary-dislocation intersection site, atomic shuffling events determine how the free volume brought by the…
The deformation behaviour of the intermetallic Al$_{2}$Cu-phase was investigated using atomistic simulations and micropillar compression, where slip on the unexpected {211} and {022} slip planes was revealed. Additionally, all possible slip…
We report results of large-scale molecular-dynamics (MD) simulations of dynamic deformation under biaxial tensile strain of pre-strained single-crystalline nanometer-scale-thick face-centered cubic (fcc) copper films. Our results show that…
A consistent, small scale description of plastic motion in a crystalline solid is presented based on a phase field description. By allowing for independent mass motion given by the phase field, and lattice distortion, the solid can remain…
Dislocation jogs have strong effects on dislocation motion that governs the strain-hardening behavior of crystalline solids, but how to properly account for their effect in mesoscale models remains poorly understood. We develop a mobility…
We propose to model the uppermost inner core as an aggregate of randomly oriented anisotropic ``patches''. A patch is defined as an assemblage of a possibly large number of crystals with identically oriented crystallographic axes. This…
A singular potential method in the Q tensor order parameter representation of a nematic liquid crystal is used to study the equilibrium configuration of a disclination dipole. Unlike the well studied isotropic limit (the so called one…
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…
In this study, the influence of pure dislocation and hydrogen-dislocation interactions on anelastic response or internal friction relaxation peaks in bcc-iron was investigated. These relaxations are primarily governed by thermally activated…
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.…
This work presents a finite element method for simulating dynamic processes that involve the coupled evolution of dislocation motion and crack propagation. The method numerically solves the Concurrent Atomistic-Continuum (CAC) formulation…
Over the past decades, discrete dislocation dynamics simulations have been shown to reliably predict the evolution of dislocation microstructures for micrometer-sized metallic samples. Such simulations provide insight into the governing…
Isolated kinks on thermally fluctuating (1/2)<111> screw, <100> edge and (1/2)<111> edge dislocations in bcc iron are simulated under zero stress conditions using molecular dynamics (MD). Kinks are seen to perform stochastic motion in a…