Related papers: First-Principles Study on the Mobility of Screw Di…
Grain boundary (GB) migration plays a crucial role in the thermal and mechanical responses of polycrystalline materials, particularly in ultrafine-grained and nano-grained materials exhibiting grain size-dependent properties. This study…
Plastic deformation, at all strain rates, is accommodated by the collective motion of crystalline defects known as dislocations. Here, we extend an analysis for the energetic stability of a straight dislocation, the so-called line tension…
Theory predicts limiting gliding velocities that dislocations cannot overcome. Computational and recent experiments have shown that these limiting velocities are soft barriers and dislocations can reach transonic speeds in high rate plastic…
Grain boundaries play a major role for electron transport in graphene sheets grown by chemical vapor deposition. Here we investigate the electronic structure and transport properties of idealized graphene grain boundaries (GBs) in…
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 present a continuum model to determine the dislocation structure and energy of low angle grain boundaries in three dimensions. The equilibrium dislocation structure is obtained by minimizing the grain boundary energy that is associated…
We study the Grain Boundary (GB) migration based on the underlying disconnection structure and mechanism. Disconnections are line defects that lie solely within a GB and are characterized by both a Burgers vector and a step height, as set…
Large twist-angle grain boundaries in layered structures are often described by Scherk's first surface whereas small twist-angle grain boundaries are usually described in terms of an array of screw dislocations. We show that there is no…
In the first-principles bulk-layer model the superlattice structure and polarization are determined by first-principles computation of the bulk responses of the constituents to the electrical and mechanical boundary conditions in an…
It is well known that grain boundaries (GBs) have a strong influence on mechanical properties of polycrystalline materials. Not as well-known is how different GBs interact with dislocations to influence dislocation movement. This work…
Membrane proteins move in heterogeneous environments with spatially (sometimes temporally) varying friction and with biochemical interactions with various partners. It is important to reliably distinguish different modes of motion to…
We consider a variational anti-plane lattice model and demonstrate that at zero temperature, there exist locally stable states containing screw dislocations, given conditions on the distance between the dislocations, and on the distance…
In this paper, we present a continuum model to compute the energy of low angle grain boundaries for any given degrees of freedom (arbitrary rotation axis, rotation angle and boundary plane orientation) based on a continuum dislocation…
We elucidated the core structure of screw dislocations in ordered B2 FeCo using a recent magnetic bond-order potential (BOP) [Egorov et al., Phys. Rev. Mater. 7, 044403 (2023)]. We corroborated that dislocations in B2 FeCo exist in pairs…
In this paper we analyse the behaviour of a pile-up of vertically periodic walls of edge dislocations at an obstacle, represented by a locked dislocation wall. Starting from a continuum non-local energy $E_\gamma$ modelling the…
We use the phase-field-crystal (PFC) method to investigate the equilibrium premelting and nonequilibrium shearing behaviors of $[001]$ symmetric tilt grain boundaries (GBs) at high homologous temperature over the complete range of…
The plastic events occurring during the process of intergranular fracture in metals is still not well understood due to the complexity of grain boundary (GB) structures and their interactions with crack-tip dislocation plasticity. By…
Ab initio simulations of dislocations are essential to build quantitative models of material strength, but the required system sizes are often at or beyond the limit of existing methods. Many important structures are thus missing in the…
Modeling the transport of deformable capsules under different flow regimens is crucial in a variety of fields, including oil rheology, blood flow and the dispersion of pollutants. The aim of this study is twofold. Firstly, a combined…
The role played by interfaces in metallic multilayers is not only to change the momenta of incident electrons; their symmetry lowering also results in an enhancement of the effects of spin-orbit coupling, in particular the flipping of the…