相关论文: A Rule of Solute Segregation at Grain Boundaries
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 grain boundary (GB) microchemistry and precipitation behaviour in high-strength Al-Zn-Mg-Cu alloys has an important influence on their mechanical and electrochemical properties. Simulation of the GB segregation, precipitation, and…
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…
Recent advances in the numerical representation of materials opened the way for successful machine learning of grain boundary (GB) energies and the classification of GB mobility and shear coupling. Two representations were needed for these…
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 slip behavior of dislocations and grain boundaries critically governs recrystallization and plastic deformation in Mg alloys and can be strongly influenced by solutes. However, the quantitative effects of solute distribution on defect…
The segregation of solutes to grain boundaries can significantly influence material behavior. Most previous computational studies have concentrated on substitutional solute segregation, neglecting interstitial segregation due to its…
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…
Doping is the most common strategy employed in the development of new and improved materials. However, predicting the effects of doping on the atomic-scale structure of a material is often difficult or limited to high-end experimental…
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…
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…
Granular segregation is an important mechanism for industrial processes aiming at mixing grains. Additionally, it plays a pivotal role in determining the kinematics of geophysical flows. Because of segregation, the grainsize distribution…
Segregation to grain boundaries affects their cohesion, corrosion and embrittlement and plays a critical role in heterogeneous nucleation. In order to quantitatively study segregation and phase separation at grain boundaries, we derive a…
We report on atomic-scale analyses of grain boundary (GB) structures and segregation in Nb3Sn coatings on Nb, prepared by the vapor-diffusion process, for superconducting radiofrequency (SRF) cavity applications, utilizing atom-probe…
The interfacial structure of a silicon grain boundary (Si-GB) plays a decisive role on its chemical functionalization and has implications in diverse physical-chemical properties of the material. Therefore, GB interface is particularly…
This study advances our understanding of how chemical binding and solute distribution impact grain boundary segregation behavior and subsequent annealing texture modification in lean Mg-X-Zn alloys (X = RE or Ca). Notably, differences in Ca…
The interaction between boron and hydrogen at grain boundaries has been investigated experimentally and numerically in boron-doped and boron-free martensitic steels using thermal desorption spectrometry (TDS) and ab initio calculations. 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…
Atomic-scale simulations are performed to study the effect of solute segregation on the shear-induced motion of select grain boundaries in the classical $\alpha$-Fe/C system. At shear rates larger than the solute diffusion rate, we observe…
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…