Related papers: High-Entropy Grain Boundaries
Hydrogen embrittlement (HE) poses a significant challenge in the mechanical integrity of iron and its alloys. This study explores the influence of hydrogen atoms on two distinct grain boundaries (GBs), $\Sigma37$ and $\Sigma3$, in…
Systematic microstructure design requires reliable thermodynamic descriptions of each and all microstructure elements. While such descriptions are well established for most bulk phases, thermodynamic assessment of crystal defects is…
Grain boundaries play a major role for electron transport in graphene sheets grown by chemical vapor deposition. Here we investigate the electronic structure and transport properties of idealized graphene grain boundaries (GBs) in…
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…
We consider the stability of precipitates formed at grain boundaries (GBs) by radiation-induced segregation in dilute alloys subjected to irradiation. The effects of grain size and misorientation of symmetric-tilt GBs are quantified using…
The ability of high-entropy alloys (HEAs) for hydrogen storage is a rather new topic in the hydrogen community. HEAs with the C14 Laves phase have shown a high potential to reversibly store hydrogen at room temperature, but most of these…
Grain boundary (GB) migration accompanied by Cr depletion is widely observed in Alloy 690 and is closely linked to intergranular degradation and stress corrosion cracking. However, the fundamental driving force for GB migration and its link…
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…
High-entropy intermetallic compounds (HEICs) were fabricated by mechanical alloying and spark plasma sintering to fill a knowledge gap between the traditional high-entropy alloys (HEAs) and emerging high-entropy ceramics (HECs). Notably,…
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…
A novel thermodynamic integration (TI) scheme is presented that allows computing the free energy of grain boundaries (GBs) in crystals from atomistic computer simulation. Unlike previous approaches, the method can be applied at arbitrary…
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 chemistry plays a critical role for the properties of metals and alloys, yet there is a lack of consistent datasets for alloy design and development. With the advent of artificial intelligence and machine learning in…
In alloys, solute segregation at grain boundaries is classically attributed to three driving forces: a high solution enthalpy, a high size mismatch, and a high difference in interfacial energy. These effects are generally cast into a single…
The formation of helium cavities in coarse-grained materials produces hardening proportional to the number density and size of the cavities and due to the interaction of dislocations with intragranular helium defects. In nanostructured…
A strategy to overcome sluggish hydrogenation/dehydrogenation of magnesium is demonstrated by creating magnesium-graphene interphase boundaries via high-pressure torsion (HPT). HPT reduces the grain size of pure magnesium from 1 mm to 850…
Grain growth competition during directional solidification of a polycrystal with hexagonal (hcp) symmetry (Mg-1wt%Gd alloy) is studied by phase-field modeling, exploring the effect of the temperature gradient G on the resulting grain…
We report on the discovery of a high-entropy alloy with a hexagonal crystal structure. Equiatomic samples in the alloy system Ho-Dy-Y-Gd-Tb were found to solidify as homogeneous single-phase high-entropy alloys. The results of our electron…
A recent paper by Juntao Huo et al [Chin. Phys. Lett. 39 (2022) 0464011] reported a correlation between the entropy of mixing (and the corresponding energy state) and the thermal stability and mechanical parameters, for three Zr-Ti-Cu-Ni-Be…
Grain boundaries (GBs) are frequently implicated as key defect structures facilitating metal hydride formation, yet their specific role remains poorly understood due to their structural complexity. Here, we investigate hydrogen insertion in…