Related papers: Grand canonically optimized grain boundary phases …
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…
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…
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…
Solute decoration at grain boundaries (GB) leads to a number of phenomenon such as changes in interface structure,mobility,cohesion etc.Recent experimental investigations on interfacial segregation in steels are based on microstructural…
Grain boundaries (GBs) can critically influence the microstructural evolution and various materials properties. However, a fundamental understanding of GBs in high-entropy alloys (HEAs) is lacking because of the complex couplings of the…
Grain boundaries (GB) profoundly influence the electrical properties of polycrystalline ionic solids. Yet, precise control of their transport characteristics has remained elusive, thereby limiting the performance of solid-state…
Correlations between fundamental microscopic properties computable from first principles, which we term canonical properties, and complex large-scale quantities of interest (QoIs) provide an avenue to predictive materials discovery. We…
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…
Machine learning interatomic potentials have become an indispensable tool for materials science, enabling the study of larger systems and longer timescales. State-of-the-art models are generally graph neural networks that employ message…
Recent experimental measurements of Ag impurity diffusion in the {\Sigma}5 (310) grain boundary (GB) in Cu revealed an unusual non-Arrhenius behavior suggestive of a possible structural transformation [Divinski et al., Phys. Rev. B 85,…
Understanding the nature of grain boundary (GB) characteristics in combination with creating low-energy GBs by modifying the processing conditions, so-called GB engineering, is of great importance for controlling and reducing the defect…
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…
Interfaces play critical roles in materials, and are usually both structurally and compositionally complex microstructural features. The precise characterization of their nature in three-dimensions at the atomic-scale is one of the grand…
Grain boundaries (GBs) are central defects for describing polycrystalline materials, and playing major role in a wide-range of physical properties of polycrystals. Control over GB kinetics provides effective means to tailor polycrystal…
Microscopic models of the interaction between grain boundaries (GBs) and both dislocations and cracks are of importance in understanding the role of microstructure in altering the mechanical properties of a material. A recently developed…
The characterization of nanostructued materials under reactive environments is challenging due to the complexity of the structural motifs involved and their chemical transformations. Global optimization approaches allow predicting stable…
Grain-boundary (GB) dynamics control the stability, mechanical, and functional response of nanocrystalline materials, but direct experimental access to their slow non-equilibrium motion has been limited. Here we establish X-ray photon…
Materials containing a high proportion of grain boundaries offer significant potential for the development of radiation-resistent structural materials. However, a proper understanding of the connection between the radiation-induced…
A systematics of grain boundary (GB) segregation transitions and critical phenomena has been derived to expand the classical GB segregation theory. Using twist GBs as an example, this study uncovers when GB layering vs. prewetting…
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…