相关论文: Prediction of A15 Tilt Grain Boundary Structures

This study proposes algorithms for building tilt grain boundary (GB) models with a boundary plane-oriented approach that does not rely on existence of a coincidence site lattice (CSL). As conventional GB model generation uses the CSL of…

A model based on the continuous atomic density function (ADF) approach is applied to predict the atomic structure of grain boundaries (GBs) in iron. Symmetrical [100] and [110] tilt GBs in bcc iron are modeled with the ADF method and…

Engineering structure of grain boundaries (GBs) by solute segregation is a promising strategy to tailor the properties of polycrystalline materials. Theoretically it has been suggested that solute segregation can trigger phase transitions…

We report new ground-state structures and phase transitions in $\Sigma$5[001] tilt grain boundaries (GBs) in body-centered cubic (BCC) refractory metals Nb, Ta, Mo, and W. $\Sigma$5 tilt GBs have been extensively investigated over the past…

Computing the grain boundary (GB) counterparts to bulk phase diagrams represents an emerging research direction. Using a classical embrittlement model system Ga-doped Al alloy, this study demonstrates the feasibility of computing…

Grain boundaries (GBs) in metals usually increase electrical resistivity due to their distinct atomic arrangement compared to the grain interior. While the GB structure has a crucial influence on the electrical properties, its relationship…

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…

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…

The atomistic structure and energetics of the Sigma 13 (10-14)[1-210] symmetrical tilt grain boundary in alpha-Al2O3 are studied by first-principles calculations based on the local-density-functional theory with a mixed-basis…

Accurate interatomic potentials are in high demand for large-scale atomistic simulations of materials that are prohibitively expensive by density functional theory (DFT) calculation. In this study, we apply machine learning potentials in a…

Grain boundaries (GBs) are planar lattice defects that govern the properties of many types of polycrystalline materials. Hence, their structures have been investigated in great detail. However, much less is known about their chemical…

In order to control the grain structure of multi-crystalline (mc) silicon during directional solidification, the development process of grain boundaries (GBs) with respect to the temperature gradient should be understood. A phase-field…

One of the major challenges towards understanding and further utilizing the properties and functional behaviors of grain boundaries (GB) is the complexity of general GBs with mixed tilt and twist characters. Here, we report the correlations…

The theoretical study of grain boundaries (GBs) in polycrystalline semiconductors is currently stalemated by their complicated nature, which is difficult to extract from any direct experimental characterization. Usually,…

Two finite element level-set (FE-LS) formulations are compared for the modeling of grain growth of 316L stainless steel in terms of grain size, mean values and histograms. Two kinds of microstructures are considered, some are generated…

Previous simulation and experimental studies have shown that some grain boundaries (GBs) can couple to applied shear stresses and be moved by them, producing shear deformation of the lattice traversed by their motion. While this coupling…

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…

Defects such as grain boundaries (GBs) are almost inevitable during the synthesis process of 2D materials. To take advantage of the fascinating properties of 2D materials, understanding the nature and impact of various GB structures on the…

We present the results of atomistic and ab initio simulation of several different tilt grain boundaries (GB) in silicon. The boundary structures obtained with genetic algorithm turned out to have no coordination defects, i.e. all silicon…

Coincidence Site Lattice (CSL) grain boundaries (GBs) are believed to be low-energy, resistant to intergranular fracture, as well as to hydrogen embrittlement. Nevertheless, the behavior of CSL-GBs are generally confused with their angular…