Related papers: First-Principles Study on the Mobility of Screw Di…
In this paper we develop a link between the atomic-level modeling of the glide of 1/2<111> screw dislocations at 0 K and the thermally activated motion of these dislocations via nucleation of pairs of kinks. For this purpose, we introduce…
In this paper, we proposed a novel method using the elementary number theory to investigate the discrete nature of the screw dislocations in crystal lattices, simple cubic (SC) lattice and body centered cubic (BCC) lattice, by developing…
We use first-principles density functional theory to study the generalized stacking fault energy surfaces for pyramidal-I and pyramidal-II slip systems in Mg. We demonstrate that the additional relaxation of atomic motions normal to the…
The problem of dynamic symmetric branching of an initial single brittle crack propagating at a given speed under plane loading conditions is studied within a continuum mechanics approach. Griffith's energy criterion and the principle of…
We use first-principles spin-polarized energy density method (EDM) to calculate the atomic energies in isolated $a_0[100](010)$ edge, $a_0[100](011)$ edge, $\frac{a_0}{2}[\bar1\bar11](1\bar10)$ edge and $\frac{a_0}{2}[111](1\bar10)$…
The energetically optimal position of lattice defects on intrinsically curved surfaces is a complex function of shape parameters. For open surfaces, a simple condition predicts the critical size for which a central disclination yields lower…
GBs evolve by the nucleation and glide of disconnections, which are dislocations with a step character. In this work, motivated by recent success in predicting GB properties such as the shear coupling factor and mobility from the intrinsic…
The stress-driven motion of dislocations in crystalline solids, and thus the ensuing plastic deformation process, is greatly influenced by the presence or absence of various point-like defects such as precipitates or solute atoms. These…
Helimagnets realize an effective lamellar ordering that supports disclination and dislocation defects. Here, we investigate the micromagnetic structure of screw dislocation lines in cubic chiral magnets using analytical and numerical…
The orientational dependence of charge carrier mobilities in organic semiconductor crystals and the correlation with the crystal structure are investigated by means of quantum chemical first principles calculations combined with a model…
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…
Dynamic nucleation of dislocations caused by a stress front ('shock') of amplitude $\sigma_{\rm a}$ moving with speed $V$ is investigated by solving numerically the Dynamic Peierls Equation with an efficient method. Speed $V$ and amplitude…
We focus on existence and rigidity problems of the vectorial Peierls-Nabarro (PN) model for dislocations. Under the assumption that the misfit potential on the slip plane only depends on the shear displacement along the Burgers vector, a…
The ability of a body-centered cubic metal to deform plastically is limited by the thermally activated glide motion of screw dislocations, which are line defects with a mobility exhibiting complex dependence on temperature, stress, and…
The interaction between carbon and screw dislocations in tungsten is investigated using ab initio calculations. The presence of carbon atoms in the vicinity of the dislocation induces a reconstruction, with the dislocation relaxing to a…
A model based on dislocation glide controlled by the nucleation and propagation of kink pairs in a high Peierls stress crystal is revisited and modified to account for changes in dislocation densities and segment lengths with temperature…
The interaction of screw dislocations with an applied stress is studied using atomistic simulations in conjunction with a continuum treatment of the role played by the far field boundary condition. A finite cell of atoms is used to consider…
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…
Ti exhibits complex plastic deformation controlled by active dislocation and twinning systems. Understandings on dislocation cores and twin interfaces are currently not complete or quantitative, despite extensive experimental and simulation…
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…