Related papers: Degenerate transition pathways for screw dislocati…
We conisder the brittle versus ductile behavior of aluminum in the framework of the Peierls-model analysis of dislocation emission from a crack tip. To this end, we perform first-principles quantum mechanical calculations for the unstable…
We calculate the widths, migration barriers, effective masses, and quantum tunneling rates of kinks and jogs in extended screw dislocations in copper, using an effective medium theory interatomic potential. The energy barriers and effective…
Isolated kinks on thermally fluctuating (1/2)<111> screw, <100> edge and (1/2)<111> edge dislocations in bcc iron are simulated under zero stress conditions using molecular dynamics (MD). Kinks are seen to perform stochastic motion in a…
During plastic deformation, metals change shape while continuously becoming stronger. The microscopic origin of these processes lies in the proliferation and movement of line defects, dislocations, and the subsequent self-organisation and…
In this letter, we introduce a geometric model to explain the origin of the observed shallow levels in semiconductors threaded by a dislocation density. We show that a uniform distribution of screw dislocations acts as an effective uniform…
Grain boundary migration governs microstructural evolution in crystalline materials, directly influencing mechanical properties such as strength and thermal stability. Disconnections, which are line defects formed at grain boundaries in…
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…
The speed-stress relation for gliding edge dislocations was experimentally measured for the first time. The experimental system used, a two-dimensional plasma crystal, allowed observation of individual dislocations at the "atomistic" level…
Nodal semimetals (e.g. Dirac, Weyl and nodal-line semimetals, graphene, etc.) and systems of pinned particles with power-law interactions (trapped ultracold ions, nitrogen defects in diamonds, spins in solids, etc.) are presently at the…
A discrete model describing defects in crystal lattices and having the standard linear anisotropic elasticity as its continuum limit is proposed. The main ingredients entering the model are the elastic stiffness constants of the material…
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…
The mechanism of the {\alpha}-{\epsilon} transition in iron is reconsidered. A path in the Burgers description of the bcc/hcp transition different from those previously considered is proposed. It relies on the assumption that shear and…
This paper reports a study of the influence of the step at a silicon surface under an uniaxial tensile stress, using an empirical potential. Our aim was to find conditions leading to nucleation of dislocations from the step. We obtained…
Rare transitions between long-lived stable states are often analyzed in terms of free energy landscapes computed as functions of a few collective variables. Here, using transitions between geometric phases as example, we demonstrate that…
Based on the atomistic studies presented in Part I we develop analytical yield criteria for single crystals that capture the effect of shear stresses other than the Schmid stress (non-glide stresses) on the shear stress needed for…
Dislocation assemblies exhibit a jamming or yielding transition at a critical external shear stress value $\sigma=\sigma_c$. Nevertheless the nature of this transition has not been ascertained. Here we study the heterogeneous and collective…
We investigate the dynamical pathways of a geometric phase transition in a two-dimensional active lattice gas undergoing motility-induced phase separation. The transition is between metastable morphologies of the liquid cluster: a…
In this paper we present the equations of motion of a moving screw dislocation in the framework of the translation gauge theory of dislocations. In the gauge field theoretical formulation, a dislocation is a massive gauge field. We…
The effect of slip transfer on the deformation mechanisms of Al bicrystals was explored using a rate-dependent dislocation-based crystal plasticity model. Three different types of grain boundaries (GBs) were included in the model by…
Under plastic flow, multi-element high/medium-entropy alloys (HEAs/MEAs) commonly exhibit complex intermittent and collective dislocation dynamics owing to inherent lattice distortion and atomic-level chemical complexities. Using atomistic…