Related papers: Boundary Plane-Oriented Grain Boundary Model Gener…
An algorithm implemented in an open-source python library was developed for building periodic coincidence site lattice (CSL) grain boundary models in a universal fashion. The software framework aims to generate tilt and twist grain…
In this work, we present a theoretical method to predict all coincidence site lattice (CSL) tilt grain boundaries (GBs) in A15, especially high-$\Sigma$ CSL GBs. This method includes a modified Farey diagram (MFD) and a computational…
Grain boundary (GB) segregation is a powerful approach for optimizing the thermal and mechanical properties of metal alloys. In this study, we report significant GB interstitial segregation in a representative substitutional binary alloy…
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…
Grain boundary plane distributions are widely used to infer the mechanisms governing grain boundary formation in polycrystalline materials. We show that such interpretations are inherently ambiguous. Using a unified eight-parameter boundary…
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…
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…
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…
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,…
The control of solute segregation at grain boundaries (GBs) is essential in engineering alloy properties, however the structure-activity relationship of the key parameter-the segregation energies-still remains elusive. Here we propose the…
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…
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…
Abnormal grain growth (AGG) influences the properties of polycrystalline materials; however, the underlying mechanisms, particularly the role of solute segregation at the grain boundary (GB), are difficult to quantify precisely. This study…
Grain boundaries (GBs) govern critical properties of polycrystals. Although significant advancements have been made in characterizing minimum energy GBs, real GBs are seldom found in such states, making it challenging to establish…
Efficient and robust data clustering remains a challenging task in the field of data analysis. Recent efforts have explored the integration of granular-ball (GB) computing with clustering algorithms to address this challenge, yielding…
Grain boundaries (GBs) often control the processing and properties of polycrystalline materials. Here, a potentially transformative research is represented by constructing GB property diagrams as functions of temperature and bulk…
Generative models, such as Generative Adversarial Networks (GANs), have been used for unsupervised anomaly detection. While performance keeps improving, several limitations exist particularly attributed to difficulties at capturing…
We present a method for obtaining qualitatively accurate grain boundary plane distributions (GBPD) for textured microstructures using a stereological calculation applied to two-dimensional electron backscatter diffraction (EBSD) orientation…
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…
Interfaces formed by correlated oxides offer a critical avenue for discovering emergent phenomena and quantum states. However, the fabrication of oxide interfaces with variable crystallographic orientations and strain states integrated…