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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…

Materials Science · Physics 2017-05-24 Sambit Das , Vikram Gavini

In this work, Stroh's formalism is endowed with causal properties on the basis of an analysis of the radiation condition in the Green tensor of the elastodynamic wave equation. The modified formalism is applied to dislocations moving…

Materials Science · Physics 2016-10-07 Yves-Patrick Pellegrini

The goal of this work is to show that, mathematically, screw dislocation loops with distinct topological properties can be introduced locally on a given smectic liquid crystal configuration. Concretely, given a configuration, we show that a…

Mathematical Physics · Physics 2025-09-08 Robert Cardona , Andreu Vega

This chapter reviews the different methodological aspects of the ab ini-tio modeling of dislocations. Such simulations are now frequently used to study the dislocation core, i.e. the region in the immediate vicinity of the line defect where…

Materials Science · Physics 2019-01-08 Emmanuel Clouet

We determine the effective behavior of a class of composites in finite-strain crystal plasticity, based on a variational model for materials made of fine parallel layers of two types. While one component is completely rigid in the sense…

Analysis of PDEs · Mathematics 2016-04-13 Fabian Christowiak , Carolin Kreisbeck

Crystal dislocations govern the plastic mechanical properties of materials but also affect the electrical and optical properties. However, a fundamental and quantitative quantum-mechanical theory of dislocation remains undiscovered for…

Materials Science · Physics 2017-01-27 Mingda Li , Wenping Cui , M. S. Dresselhaus , Gang Chen

We present a higher-order boundary condition for atomistic simulations of dislocations that address the slow convergence of standard supercell methods. The method is based on a multipole expansion of the equilibrium displacement, combining…

Numerical Analysis · Mathematics 2025-10-07 Xinyi Wei , Julian Braun , Yangshuai Wang , Lei Zhang

High entropy alloys gained significant scientific interest in recent years due to their enhanced mechanical properties including high yield strength combined with outstanding ductility. The strength of these materials originates from their…

Materials Science · Physics 2025-07-29 Dénes Berta , Péter Dusán Ispánovity

Relaxation processes of dislocation systems are studied by two-dimensional dynamical simulations. In order to capture generic features, three physically different scenarios were studied and power-law decays found for various physical…

We analyse the equilibrium pile-up configurations of infinite periodic walls of edge dislocations which are forced against an impenetrable obstacle by a constant applied shear stress. Numerically generated density distributions exhibit two…

Materials Science · Physics 2016-04-12 T. W. J. de Geus , R. H. J. Peerlings , C. B. Hirschberger

The mobility of dislocations is an important factor in understanding material strength. Dislocations experience a drag due to their interaction with the crystal structure, the dominating contribution at high stress and temperature being the…

Materials Science · Physics 2018-12-03 Daniel N. Blaschke

To accurately predict the mechanical response of materials, especially at high strain rates, it is important to account for dislocation velocities in these regimes. Under these extreme conditions, it has been hypothesized that dislocations…

Materials Science · Physics 2022-10-11 Khanh Dang , Daniel N. Blaschke , Saryu Fensin , Darby J. Luscher

This work introduces original explicit solutions for the elastic fields radiated by non-uniformly moving, straight, screw or edge dislocations in an isotropic medium, in the form of time-integral representations in which…

Classical Physics · Physics 2016-09-26 Markus Lazar , Yves-Patrick Pellegrini

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…

Soft Condensed Matter · Physics 2025-03-28 Lucas Myers , Carter Swift , Jonas Ronning , Luiza Angheluta , Jorge Vinals

We show that certain mixed displacement/traction problems (including live pressure tractions) of nonlinear elastostatics that are solved by a homogeneous deformation, admit no other classical equilibrium solution under suitable constitutive…

Analysis of PDEs · Mathematics 2025-04-15 Phoebus Rosakis

Plasticity in hexagonal close-packed zirconium is controlled by screw dislocations which easily glide in the prismatic planes where they are dissociated. At high enough temperatures, these dislocations can deviate out of the prism planes to…

Materials Science · Physics 2021-12-09 Émile Maras , Emmanuel Clouet

Dislocations are line defects in crystalline solids and often exert a significant influence on the mechanical properties of metals. Recently, there has been a growing interest in using dislocations in ceramics to enhance materials…

Materials Science · Physics 2025-10-28 Haoxuan Wang , Yifan Wang , Xu Liang , Wenshan Yu , Xufei Fang , Shengping Shen

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…

A translational gauge approach of the Einstein type is proposed for obtaining the stresses that are due to non-singular screw dislocation. The stress distribution of second order around the screw dislocation is classically known for the…

Materials Science · Physics 2008-11-26 C. Malyshev

Under compressive creep, visco-plastic solids experiencing internal mass transfer processes have been recently proposed to accommodate singular cnoidal wave solutions, as material instabilities at the stationary wave limit. These…

Computational Physics · Physics 2020-08-05 Roberto J. Cier , Thomas Poulet , Sergio Rojas , Victor M. Calo , Manolis Veveakis