相关论文: Effect of edge dislocations on structural and elec…

We employed a real-space formulation of orbital-free density functional theory using finite-element basis to study the defect-core and energetics of an edge dislocation in Aluminum. Our study shows that the core-size of a perfect edge…

4H Silicon Carbide (4H-SiC) combines many attractive properties such as a high carrier mobility, a wide bandgap, and a high thermal conductivity, making it an ideal candidate for high-power electronic devices. However, a primary challenge…

We report on the first direct nanoscale imaging of elementary edge dislocations in a thermotropic chiral smectic C liquid crystal with the Burgers vector equal to one smectic layer spacing d. We find two different types of dislocation…

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…

A quantitative study was performed to investigate the impact of crystallographic dislocation defects, 21 including screw dislocation, basal plane dislocation, and threading edge dislocation, and their locations in 22 active and JTE region,…

Incomplete stacking dislocations are predicted to form at edges of the shorter upper layer in two-dimensional hexagonal bilayers upon stretching the longer bottom layer. A concept of the edge Burgers vector is introduced to describe such…

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…

Dislocations in crystalline materials are widely exploited to tailor the thermal conductivity of semiconductors and thermoelectrics, yet a critical gap persists: direct measurement of local thermal resistance at individual buried…

Dislocations in perovskite oxides have important impacts on their physical and chemical properties, which are determined by their unique atomic environments. In the present study, the structure of dislocations in a 10{\deg} low-angle grain…

By using the state-of-the-art microscopy and spectroscopy in aberration-corrected scanning transmission electron microscopes, we determine the atomic arrangements, occupancy, elemental distribution, and the electronic structures of…

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…

We investigate the structure and mobility of dislocations in hcp 4He crystals. In addition to fully characterizing the five elastic constants of this system, we obtain direct insight into dislocation core structures on the basal plane,…

Charge transfer in concentrated alloys governs their structural stability and functional response, and can be strongly perturbed by lattice defects. In high-entropy alloys, the interaction between edge dislocations and volume misfit plays a…

We simulate the dislocation core structure in bcc iron using the modified Molecular Static method. A feature of this method is the application of an iterative procedure in which the atomic structure in the vicinity of the defect and the…

We investigate the physics of the core reconstruction and associated structural excitations (reconstruction defects and kinks) of dislocations in silicon, using a linear-scaling density-matrix technique. The two predominant dislocations…

We study the kinetics of the redistribution of impurity atoms in the elastic fields of dislocations by computer simulation methods. A work consists of several stages. The first is the simulation of a dislocation core structure with a…

Dislocations, line defects in crystalline materials, play an essential role in the mechanical[1,2], electrical[3], optical[4], thermal[5], and phase transition[6] properties of these materials. Dislocation motion, an important mechanism…

Theoretical calculations of the structure, formation and migration of kinks on a non-dissociated screw dislocation in silicon have been carried out using density functional theory calculations as well as calculations based on interatomic…

Dislocations are a central concept in materials science, which dictate the plastic deformation and damage evolution in materials. Layered materials such as graphite admit two general types of interlayer dislocations: basal and prismatic…

Plastic deformation of crystals is a physical phenomenon, which has immensely driven the development of human civilisation since the onset of the Chalcolithic period. This process is primarily governed by the motion of line defects, called…