Related papers: Core Energies in Isolated Edge and Mixed Dislocati…
We use DFT to compute core structures of $a_0[100](010)$ edge, $a_0[100](011)$ edge, $a_0/2[\bar{1}\bar{1}1](1\bar{1}0)$ edge, and $a_0/2[111](1\bar{1}0)$ $71^{\circ}$ mixed dislocations in bcc Fe. The calculations use flexible boundary…
We have employed the semidiscrete variational generalized Peierls-Nabarro model to study the dislocation core properties of aluminum. The generalized stacking fault energy surfaces entering the model are calculated by using first-principles…
Ab initio calculations in bcc iron show that a <111> screw dislocation induces a short-range dilatation field in addition to the Volterra elastic field. This core field is modeled in anisotropic elastic theory using force dipoles. The…
The dislocation core is an important region as it controls many important properties of materials. Elasticity breaks down in the core and the stress, force, and energy diverge at the dislocation line. We consider three commonest methods…
We derive an expression of the core traction contribution to the dislocation elastic energy within linear anisotropic elasticity theory using the sextic formalism. With this contribution, the elastic energy is a state variable consistent…
We have employed the improved Peierls-Nabarro (P-N) equation to study the properties of 1/2<110> edge dislocation in {111} plane in FCC metals Al, Cu, Ir, Pd, and Pt. The generalized-stacking-fault energy (GSFE) surface entering the…
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…
We use a real-space formulation of orbital-free DFT to study the core energetics and core structure of an isolated screw dislocation in Aluminum. Using a direct energetics based approach, we estimate the core size of a perfect screw…
We present a unified framework for the calculation of defect energies for those defects that can be represented as a superposition of isolated dislocations, and obtain both self and interaction energies of combinations of grain boundaries…
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…
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 energy density method is generalized to include spin polarization with the full formalism derived based on spin-density functional theory, which aims at decomposing the total energy into well-defined atomic energies. The method involves…
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…
We study alchemical atomic energy partitioning as a method to estimate atomisation energies from atomic contributions which are defined in physically rigorous and general ways through use of the uniform electron gas as a joint reference. We…
In this work, molecular dynamics (MD) simulations were used to investigate elementary dislocation properties in a Co-free high entropy (HEA) model alloy ($Cr_{15}Fe_{46}Mn_{17}Ni_{22}$ at. %) in comparison with a model alloy representative…
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…
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…
An exact expression is derived for the time-averaged electromagnetic energy within a magneto-dielectric coated sphere, which is irradiated by a plane and time-harmonic electromagnetic wave. Both the spherical shell and core are considered…
We propose nonlinear semi-discrete and discrete models for the elastic energy induced by a finite systems of edge dislocations in two dimensions. Within the dilute regime, we analyze the asymptotic behavior of the nonlinear elastic energy,…
A possible mechanism for the formation of a 90{\deg} misfit dislocation at the Ge/Si(001) interface through homogeneous nucleation is identified from atomic scale calculations where a minimum energy path connecting the coherent epitaxial…