Related papers: First-principles study of $\langle c+a \rangle$ di…
This study undertakes the mathematical modelling and numerical analysis of dislocations within the framework of differential geometry. The fundamental configurations, i.e. reference, intermediate and current configurations, are expressed as…
The mechanical behaviour of Mg-Al alloys can be largely improved by the formation of an intermetallic Laves phase skeleton, in particular the creep strength. Recent nanomechanical studies revealed plasticity by dislocation glide in the…
Background: Recent experiments on beta-delayed fission in the mercury-lead region and the discovery of asym- metric fission in 180 Hg [1] have stimulated theoretical interest in the mechanism of fission in heavy nuclei. Purpose: We study…
In this work electron backscattered diffraction (EBSD)-assisted slip trace analysis and transmission electron microscopy have been utilized to investigate the interaction of basal dislocations with precipitates in the Mg alloys…
Several transition metals were examined to evaluate their potential for improving the ductility of tungsten. The dislocation core structure and Peierls stress and barrier of $1/2<111>$ screw dislocations in binary tungsten-transition metal…
Magnesium (Mg) alloys have emerged as promising materials due to their low density and high strength-to-weight ratio, offering a wide range of applications across multiple industries. Nevertheless, the inherent brittleness of Mg alloys…
The fundamental problem of non-singular dislocations in the framework of the theory of gradient elasticity is presented in this work. Gradient elasticity of Helmholtz type and bi-Helmholtz type are used. A general theory of non-singular…
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…
We present results of self-consistent, full-potential electronic structure calculations for slabs of hexagonal graphite with stacking faults and for slabs with one displaced surface layer. There are two types of stacking faults, which…
We investigate the effect of a crystal edge dislocation on the metallic surface of a Topological Insulator. The edge dislocation gives rise to torsion which the electrons experience as a spin connection. As a result the electrons propagate…
First-principles alloy theory is used to establish the $\gamma$-surface of Fe-Cr-Ni alloys as function of chemical composition and temperature. The theoretical stacking fault energy (SFE) versus chemistry and temperature trends agree well…
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…
Understanding the evolution of dislocation structures during plastic deformation is critical for predicting the mechanical performance of metallic materials. In this work, we applied in situ scanning electron microscopy/electron backscatter…
In seeking to understand at a microscopic level the response of dislocations to stress we have undertaken to study as completely as possible the simplest case: a single dislocation in a two dimensional crystal. The intention is that results…
We formulate the chiral decomposition rules that govern the electronic structure of a broad family of twisted $N+M$ multilayer graphene configurations that combine arbitrary stacking order and a mutual twist. We show that at the magic angle…
The properties of perfect screw dislocations have been investigated for several zinc-blende materials such as diamond, Si, $\beta$-SiC, Ge and GaAs, by performing first principles calculations. For almost all elements, a core configuration…
We report the first ab initio density-functional study of <111> screw dislocations cores in the bcc transition metals Mo and Ta. Our results suggest a new picture of bcc plasticity with symmetric and compact dislocation cores, contrary to…
The static stress needed to depin a 2D edge dislocation, the lower dynamic stress needed to keep it moving, its velocity and displacement vector profile are calculated from first principles. We use a simplified discrete model whose far…
In crystal plasticity finite element (CPFE) simulations, accurately quantifying geometrically necessary dislocations (GNDs) is critical for capturing strain gradients in polycrystals. We compare different methods for quantifying GNDs, all…
Mn enrichment at dislocations in Fe-Mn alloys due to segregation and spinodal decomposition along the dislocation line is studied via modeling and experimental characterization. To model these phenomena, both finite-deformation microscopic…