Related papers: Grain Boundary Structures and Collective Dynamics …
We introduce a method to visualize dislocations along grain boundaries at the atomic level. It uses an atomic-level Nye tensor, representing the dislocation density. To calculate the Nye tensor at grain boundaries, we extend the…
The structure and energy of grain boundaries (GBs) are essential for predicting the properties of polycrystalline materials. In this work, we use high-throughput density functional theory calculations workflow to construct the Grain…
Second-order nonlinear optical response allows to detect different properties of the system associated with the inversion symmetry breaking. Here, we use a second harmonic generation effect to investigate the alignment of a…
Copper and aluminium sub-micron films are structured as columnar arrays of grains traversing the entire film, and hence are virtual two-dimensional polycrystalline solids. A closed-form solution for the two-dimensional plastic flow is…
Topological lattice defects, such as dislocations and grain boundaries (GBs), are ubiquitously present in the bulk of quantum materials and externally tunable in metamaterials. In terms of robust modes, localized near the defect cores, they…
Models of grain boundary energy are essential for predicting the behavior of polycrystalline materials. Typical models represent the minimum boundary energy as a function of macroscopic boundary parameters. An energy model may allow for…
Carbon is one of the most investigated materials and shows chaotic behavior in terms of evolving structure. Synthesizing carbon materials largely depend on the deposition technique, process parameters, condition of substrate surface and…
Atomic migration from metallic contacts, and subsequent filament formation, is recognised as a prevailing mechanism leading to resistive switching in memristors based on two-dimensional materials (2DMs). This study presents a detailed…
Understanding the emergent electronic structure in twisted atomically thin layers has led to the exciting field of twistronics. However, practical applications of such systems are challenging since the specific angular correlations between…
Engineering atomic-scale defects is crucial for realizing wafer-scale, single-crystalline transition metal dichalcogenide monolayers for electronic devices. However, connecting atomic-scale defects to larger morphologies poses a significant…
Segregation to grain boundaries affects their cohesion, corrosion and embrittlement and plays a critical role in heterogeneous nucleation. In order to quantitatively study segregation and phase separation at grain boundaries, we derive a…
A polycrystalline graphene consists of perfect domains tilted at angle {\alpha} to each other and separated by the grain boundaries (GB). These nearly one-dimensional regions consist in turn of elementary topological defects, 5-pentagons…
Identifying the regions responsible for plastic flow in amorphous solids remains an open problem, since structural disorder seems to prevent the direct application of concepts such as dislocations, topological defects that successfully…
Orientation effects on the resistivity of copper grain boundaries are studied systematically with two different atomistic tight binding methods. A methodology is developed to model the resistivity of grain boundaries using the Embedded Atom…
In light of the race towards macroscale superlubricity of graphitic contacts, the effect of grain boundaries on their frictional properties becomes of central importance. Here, we elucidate the unique frictional mechanisms characterizing…
The migration of grain boundaries leads to grain growth in polycrystals and is one mechanism of grain-boundary-mediated plasticity, especially in nanocrystalline metals. This migration is due to the movement of dislocation-like defects,…
The migration of grain boundaries leads to grain growth in polycrystals and is one mechanism of grain-boundary-mediated plasticity, especially in nanocrystalline metals. This migration is due to the movement of dislocation-like defects,…
We consider the roughening of small angle grain boundaries consisting of arrays of dislocations and found two transitions, corresponding to fluctuations of the dislocations along and perpendicular to the boundaries. The latter contributes…
Amorphous grain boundary complexions lack long-range crystalline order but are not featureless, as distinct gradients in structural short-range order have been reported through their thickness. In this work, we test the hypothesis that the…
Grain growth experiments on thin metallic films have shown the geometric and topological characteristics of the grain structure to be universal and independent of many experimental conditions. The universal size distribution, however, is…