Related papers: Dislocation Core Energies and Core Fields from Fir…
We present a methodology for the investigation of dislocation energetics in segregated alloys based on Monte Carlo simulations which equilibrate the topology and composition of the dislocation core and its surroundings. An…
Strain and rotation fields of dislocations in monolayer graphene have been mapped in a recent experiment. These fields are finite everywhere and differ from those given by linear elasticity which does not consider rotation explicitly and…
The interaction between carbon and screw dislocations in tungsten is investigated using ab initio calculations. The presence of carbon atoms in the vicinity of the dislocation induces a reconstruction, with the dislocation relaxing to a…
The current interest in compositionally complex alloys including so called high entropy alloys has caused renewed interest in the general problem of solute hardening. It has been suggested that this problem can be addressed by treating the…
We present a variational theory for lattice defects of rotational and translational type. We focus on finite systems of planar wedge disclinations, disclination dipoles, and edge dislocations, which we model as the solutions to minimum…
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…
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 effect of interstitial hydrogen on the elastic properties of $\alpha$-iron is investigated using \textit{ab initio} density functional theory. We find that while the overall strength properties are reduced by H, the effects are mainly…
In this paper we show the emergence of polycrystalline structures as a result of elastic energy minimisation. For this purpose, we introduce a variational model for two-dimensional systems of edge dislocations, within the so-called core…
This study delves into bcc HfNbTaTiZr refractory high entropy alloys, focusing on the $\frac{1}{2}\langle111\rangle$ screw dislocation core structures. While traditional observations in pure elements often revealed compact dislocation…
The interplay of screw dislocations with carbon atoms is investigated in tungsten at high temperature using in situ straining experiments in a transmission electron microscope (TEM) and through ab initio calculations. When the temperature…
In recent years, the behavior of dislocations in random solid solutions has received renewed interest, and several models have been discussed where random alloys are treated as effective media containing random distributions of dilatation…
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…
The interaction of two screw dislocations in smectic-A liquid crystals is treated using an anharmonic correction to the elastic energy density. In the present contribution the elastic energy and the force between two screw dislocations is…
A new approach for characterizing the dislocation microstructure obtained from atomistic simulations is introduced, which relies on converting properties of discrete lines to continuous data. This data is represented by a number of density…
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…
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 influence of hydrogen on dislocation junctions was analysed by incorporating a hydrogen dependent core force into nodal based discrete dislocation dynamics. Hydrogen reduces the core energy of dislocations, which reduces the magnitude…
In body-centered cubic (bcc) metals such as molybdenum, screw dislocations often exhibit non-Schmid behavior, moving in directions unpredicted by the Schmid law. The mobility of these dislocations is notably influenced by the presence of…
The electric field applied perpendicularly to smectic layers breaks the rotational symmetry of the system. Consequently, the elastic energy associated with distortions induced by an edge dislocation diverges logarithmically with the size of…