Related papers: Decomposition of general grain boundaries
Emergent grain boundaries at free surface control material properties such as nanomaterial strength, catalysis, and corrosion. Recently the restructuring of emergent boundaries on copper (111) surfaces was discovered experimentally and…
The dynamics of dislocation assemblies in deforming crystals indicate the emergence of collective phenomena, intermittent fluctuations and strain avalanches. In polycrystalline materials, the understanding of plastic deformation mechanisms…
This work analyzes the solution trajectory of gradient-based algorithms via a novel basis function decomposition. We show that, although solution trajectories of gradient-based algorithms may vary depending on the learning task, they behave…
A new dislocation structure-square-octagon pair (4|8) is discovered in two-dimensional boron nitride (h-BN), via first-principles calculations. It has lower energy than corresponding pentagon-heptagon pairs (5|7), which contain unfavorable…
High energy x-ray diffraction microscopy was used to image the microstructure of $\alpha$-Fe before and after a 600 $^\circ$C anneal. These data were used to determine the areas, curvatures, energies, and velocities of approximately 40,000…
We report a computational discovery of novel grain boundary structures and multiple grain boundary phases in elemental bcc tungsten. While grain boundary structures created by the \gamma-surface method as a union of two perfect half…
Solute segregation along grain boundaries (GBs) profoundly affects their thermodynamic and kinetic behaviors in polycrystalline materials. Recently, the spectral approach has emerged as a powerful tool to predict GB segregation. However,…
We use atomistic simulations to investigate grain boundary (GB) phase transitions in el- emental body-centered cubic (bcc) metal tungsten. Motivated by recent modeling study of grain boundary phase transitions in [100] symmetric tilt…
Damage nucleation from repeated dislocation absorption at a grain boundary is simulated with molecular dynamics. At the grain boundary-dislocation intersection site, atomic shuffling events determine how the free volume brought by the…
Grain boundary (GB) migration exhibits intriguing anti-thermal behavior (or non-Arrhenius behavior), with the temperature and driving force playing crucial roles. Through atomistic simulations on nickel bicrystals, we investigate the change…
Grain boundaries (GBs) and interfaces in polycrystalline materials are significant research subjects in the field of materials science. Despite a more than 50-year history of their study, there are still many open questions. The main…
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…
As undesirable defects, grain boundaries (GBs) are widespread in epitaxial graphene using existing growth methods on metal substrates. Employing density functional theory calculations, we first identify that the misorientations of carbon…
We present the bulk-boundary decomposition as a new framework for understanding the training dynamics of deep neural networks. Starting from the stochastic gradient descent formulation, we show that the Lagrangian can be reorganized into a…
Grain boundaries (GBs) are ubiquitous in large-scale graphene samples, playing a crucial role in their overall performance. Due to their complexity, they are usually investigated as model structures, under the assumption of a fully relaxed…
Soft-solid molecular crystals consist of crystalline grains and fluid grain boundaries (GB) that enhance grain binding and transport of Li+ ions between the grains. The total ionic conductivity consists of ion migration in both the grains…
By analyzing the interface defect loop nucleation and the interface disconnection expansion in dynamic simulations, the elementary migration process of coherent twin boundary of magnesium is identified to be independent unit cell…
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…
Mg alloys are promising lightweight structural materials due to their low density and excellent mechanical properties. However, their limited formability and ductility necessitate improvements in these properties, specifically through…
Recent experiments, atomistic simulations, and theoretical predictions have identified various new types of grain boundary motions that are controlled by the dynamics of underlying microstructure of line defects (dislocations or…