Related papers: Grain Boundary Segregation Spectra from a Generali…
Axial segregation of a binary mixture of grains in a rotating drum is studied using Molecular Dynamics (MD) simulations. A force scheme leading to a constant restitution coefficient is used and shows that axial segregation is possible…
We present data-driven simulations for gold nanostructures, and develop a model that links total energy to geometrical features of the particle, with the ultimate goal of deriving reliable edge energies of gold. Assuming that the total…
At very fine grain sizes, grain boundary segregation can deviate from conventional behavior due to triple junction effects. While this issue has been addressed in prior work for substitutional alloys, here we develop a framework that…
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…
Multi-principal element alloys open large composition spaces for alloy development. The large compositional space necessitates rapid synthesis and characterization to identify promising materials, as well as predictive strategies for alloy…
Correlated analysis of (sub)grains and particles in alloys is important to understand transformation processes and control material properties. A multimodal data fusion workflow directly combining subgrain data from electron backscatter…
The growing need for structural materials with strength, mechanical stability, and durability in extreme environments is driving the development of high entropy alloys. These are materials with near equiatomic mixing of five or more…
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…
Temperature fluctuations significantly affect microorganism growth and pest activities in grain pile, precise monitoring and forecasting temperature of stored grain are essential for maintaining the quality and safety of grain storage. This…
In polycrystalline materials, grain boundaries are sites of enhanced atomic motion, but the complexity of the atomic structures within a grain boundary network makes it difficult to link the structure and atomic dynamics. Here we use a…
The study of defect phases is important for designing nanostructured metals and alloys. Grain boundaries (GBs) form one class of defects that directly influence materials properties, such as deformability and strength. At the same time,…
Mastering the challenge of predicting properties of unknown materials with multiple principal elements (high entropy alloys/compositionally complex solid solutions) is crucial for the speedup in materials discovery. We show and discuss…
Additively manufactured (AM) alloys have heterogeneous microstructures with broad grain size distributions and highly anisotropic and/or non-convex grain shapes. AM components can have complex geometries and porosity which may affect the…
Combining first-principles accuracy and empirical-potential efficiency for the description of the potential energy surface (PES) is the philosopher's stone for unraveling the nature of matter via atomistic simulation. This has been…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
Fundamental models, trained on large-scale datasets and adapted to new data using innovative learning methods, have revolutionized various fields. In materials science, microstructure image segmentation plays a pivotal role in understanding…
Artificial intelligence (AI) has become a buzz word since Google's AlphaGo beat a world champion in 2017. In the past five years, machine learning as a subset of the broader category of AI has obtained considerable attention in the research…
Grain Boundaries govern many properties of polycrystalline materials, including the vast majority of engineering materials. Evolutionary algorithm can be applied to predict the grain boundary structures in different systems. However, the…
The embrittlement of metallic alloys by liquid metals leads to catastrophic material failure and severely impacts their structural integrity. The weakening of grain boundaries by the ingress of liquid metal and preceding segregation in the…
For its potential as a catalyst, nanoporous gold (NPG) prepared through dealloying of bulk Ag-Au alloys has been extensively investigated. NPG thin films can offer ease of handling, better tunability of the chemistry and microstructure of…