Related papers: Dislocation core field. II. Screw dislocation in i…
Dislocation core properties of tin (\beta-Sn) were investigated using the semi-discrete variational Peierls-Nabarro model (SVPN). The SVPN model, which connects the continuum elasticity treatment of the long-range strain field around a…
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…
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…
We simulate the dislocation core structure in bcc iron using the modified Molecular Static method. A feature of this method is the application of an iterative procedure in which the atomic structure in the vicinity of the defect and the…
The interaction of C atoms with a screw and an edge dislocation is modelled at an atomic scale using an empirical Fe-C interatomic potential based on the Embedded Atom Method (EAM) and molecular statics simulations. Results of atomic…
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…
Volterra's definition of dislocations in crystals distinguishes edge and screw defects geometrically, according to whether the Burgers vector is perpendicular or parallel to the defect. Here, we demonstrate a distinction between screw and…
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…
The stress fields of dislocations predicted by classical elasticity are known to be unrealistically large approaching the dislocation core, due to the singular nature of the theory. While in many cases this is remedied with the…
Slip transmission across $\alpha-\beta$ interfaces is of great significance in understanding the strength of $\alpha-\beta$ Ti alloys for aerospace applications. Molecular statics (MS) and molecular dynamics (MD) simulations were conducted…
Phonon resistance from dislocation scattering is often divided into short-range core interactions and long-range strain field interactions. Using electron energy-loss spectroscopy on a GaN dislocation, we report observations of vibrational…
To understand how dislocations form ordered structures during the deformation of metals, we perform computer simulation studies of the dynamics and patterning of screw dislocations in two dimensions. The simulation is carried out using an…
The existence of stress singularities and reliance on linear approximations pose significant challenges in comprehending the stress field generation mechanism around dislocations. This study employs differential geometry and calculus of…
We investigate the nonuniform motion of a straight screw dislocation in infinite media in the framework of the translational gauge theory of dislocations. The equations of motion are derived for an arbitrary moving screw dislocation. The…
Molecular static simulations have been performed to study the interaction between a single dislocation and a substitutional Al solute atom in a pure crystal of Ni. When the Al solute is situated at intermediate distance from the slip plane,…
Dislocation core chemistry in oxides critically influences mechanical behavior and functionality; yet the evolution of core chemistry during the dislocation motion in them has not been directly observed. Here, using SrTiO3 as a model…
We precisely and rigorously characterise the decay of elastic fields generated by dislocations in crystalline materials, focusing specifically on the role of multilattices. Concretely, we establish that the elastic field generated by a…
The interaction of screw dislocations with an applied stress is studied using atomistic simulations in conjunction with a continuum treatment of the role played by the far field boundary condition. A finite cell of atoms is used to consider…
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…
Body-centred cubic (BCC) transition metals tend to be brittle at low temperatures, posing significant challenges in processing and major concerns for damage tolerance. The brittleness is largely dictated by the screw dislocation core; the…