Related papers: Segregation-induced phase transformations in grain…
We present a novel phase-field approach for investigating solute segregation in a moving grain boundary. In our model, the correct choice of various parameters can control the solute-grain boundary interaction potential, resulting in…
Grain boundary (GB) segregation of solute atoms plays an important role in the microstructure and macroscopic mechanical properties of materials. The study of GB segregation of solute atoms using computational simulation has become one of…
The phase behavior of grain boundaries can have a strong influence on interfacial properties. Little is known about the emergence of grain boundary phases in elemental metal systems and how they transform. Here, we observe the nanoscale…
Phase transformations and crystallographic defects are two essential tools to drive innovations in materials. Bulk materials design via tuning chemical compositions has been systematized using phase diagrams. We show here that the same…
Previous research focused on two different mechanisms of microstructure stabilization in alloys: thermodynamic stabilization by reducing the grain boundary (GB) free energy and kinetic stabilization by suppressing the GB mobility by solute…
Grain boundary segregations were investigated by Atom Probe Tomography in an Al-Mg alloy, a carbon steel and Armco\trademark Fe processed by severe plastic deformation (SPD). In the non-deformed state, the GBs of the aluminium alloy are Mg…
Microalloying elements tend to segregate to the matrix-precipitate phase boundaries to reduce the interfacial energy. The segregation mechanism is emerging as a novel design strategy for developing precipitation-hardened alloys with…
Grain boundaries (GBs) and interfaces in polycrystalline materials are significant research subjects in the field of materials science. Despite a more than 50-year history of their study, there are still many open questions. The main…
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…
Grain boundaries facet due to anisotropic grain boundary energies: While the faceted boundary has a larger area than the corresponding straight boundary, a significantly lower energy of the facets compared to a straight segment can drive…
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…
The macroscopic behavior of polycrystalline materials is influenced by the local variation of properties caused by the presence of impurities and defects. The effect of these impurities at the atomic scale can either embrittle or strengthen…
The grain boundary (GB) mobility relates GB velocity to the thermodynamic driving forces and is central to our understanding of microstructure evolution in polycrystals. Recent molecular dynamics (MD) and experimental studies have shown…
Grain boundary structural transitions can lead to significant changes in the properties and performance of materials. In multi-principal element alloys, understanding these transitions becomes complex due to phenomena such as local chemical…
Electric fields and currents, which are used in innovative materials processing and electrochemical energy conversion, can often alter microstructures in unexpected ways. However, little is known about the underlying mechanisms. Using…
Interaction of vacancies with grain boundaries (GBs) is involved in many processes occurring in materials, including radiation damage healing, diffusional creep, and solid-state sintering. We analyze a model describing a set of processes…
Hydrogen embrittlement remains a critical challenge in structural and electronic applications of copper (Cu) but its mechanism is still not fully understood. In this study, we combine density functional theory (DFT) and bond-order potential…
Grain boundaries often exhibit ordered atomic structures. Increasing amounts of evidence have been provided by transmission electron microscopy and atomistic computer simulations that different stable and metastable grain boundary…
Understanding the composition evolution of grain boundaries and grain boundary precipitation at near-atomic scale in aluminum alloys is crucial to tailor mechanical properties and to increase resistance to corrosion and stress corrosion…
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…