相关论文: Decomposition of general grain boundaries

We have characterized the structure of 176 different single-layer graphene grain boundaries using $>$1000 experimental HRTEM images using a semi-automated structure processing routine. We introduce a new algorithm for generating grain…

Grain boundaries (GBs) are ubiquitous defects in crystalline materials. However, they remain less explored in block copolymer ordered phases. Here, we develop a self-consistent field theory framework to investigate GB structure and…

Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or predicted by simulations. We apply atomistic computer…

The grain boundary (GB) microstructure influences and is influenced by the development of residual stresses during synthesis of polycrystalline thin films. Recent studies have shown that the frustration between the preferred growth…

Grain Boundary (GB) deformation mechanisms such as Sliding (GBS) and Opening (GBO) are prevalent in alloys at high homologous temperatures but are hard to capture quantitatively. We propose an automated procedure to quantify 3D GB…

Large-area two-dimensional (2D) materials for technical applications can now be produced by chemical vapor deposition (CVD). Unfortunately, grain boundaries (GBs) are ubiquitously introduced as a result of the coalescence of grains with…

Grain boundaries can exist as different grain boundary phases (also called complexions) with individual atomic structures. The thermodynamics of these defect phases in high-angle grain boundaries were studied mostly with atomistic and phase…

Hydrogen atoms absorbed by metals in the hydrogen-containing environments can lead to the premature fracture of the metal components used in load-bearing conditions. Since metals used in practice are mostly polycrystalline, grain boundaries…

Grain boundaries with dangling bonds (DBGB) in graphene are studied by atomistic Monte Carlo and molecular dynamics simulations in combination with density functional (SIESTA) calculations. The most stable configurations are selected and…

In Part I of this work, we proposed a stochastic model describing solute interactions with stationary and moving grain boundaries (GBs) and applied it to planar GBs in 1D systems. The model reproduces nonlinear GB dynamics, solute…

Do high-entropy alloys and ceramics have their grain boundary (GB) counterparts? As the concept of high-entropy grain boundaries (HEGBs) was initially proposed in 2016, this article provides the first complete and rigorous discussion of the…

Twist grain boundary (TGB) phases represent liquid crystalline systems with a regular array of defects. In our research, we studied a compound with a stable TGBC phase and established its structure by various experimental techniques. We…

Predicting the shape of grain boundaries is essential to control results of the growth of large graphene crystals. A global energy minimum search predicting the most stable final structure contradicts experimental observations. Here we…

Phase transformations in metallic grain boundaries (GBs) present significant fundamental interest in the context of thermodynamics of low-dimensional physical systems. We report on atomistic computer simulations of the Cu-Ag system that…

A continuum grain boundary model is developed that uses experimentally measured grain boundary energy data as a function of misorientation to simulate idealized grain boundary evolution in a 1-D grain array. The model uses a continuum…

A numerical investigation of grain-boundary (GB) grooving by means of the Level Set (LS) method is carried out. GB grooving is emerging as a key element of electromigration drift in polycrystalline microelectronic interconnects, as…

Grain boundaries (GBs), an important constituent of polycrystalline materials, have a wide range of manifestion and significantly affect the properties of materials. Fully understanding the effects of GBs is stalemated due to lack of…

While it is known that alloy components can segregate to grain boundaries (GBs), and that the atomic mobility in GBs greatly exceeds the atomic mobility in the lattice, little is known about the effect of GB segregation on GB diffusion.…

Grain boundary (GB) energy is a fundamental property that affects the form of grain boundary and plays an important role to unveil the behavior of polycrystalline materials. With a better understanding of grain boundary energy distribution…

This work investigates how grain boundaries (GBs) modify magnetic exchange interactions in bcc iron, with particular focus on the effect of phosphorus segregation. Using density-functional theory combined with the…