Related papers: Predicting co-segregation in multicomponent alloys…
Solute segregation along grain boundaries (GBs) profoundly affects their thermodynamic and kinetic behaviors in polycrystalline materials. Recently, the spectral approach has emerged as a powerful tool to predict GB segregation. However,…
The discovery of complex concentrated alloys has unveiled materials with diverse atomic environments, prompting the exploration of solute segregation beyond dilute alloys. Data-driven methods offer promising for modeling segregation in such…
Solute segregation at low-angle grain boundaries (LAGBs) critically affects the microstructure and mechanical properties of magnesium (Mg) alloys. In modern alloys containing multiple substitutional elements, understanding solute-solute…
Grain boundary (GB) segregation in magnesium (Mg) substantially influences its mechanical properties and performance. Atomic-scale modelling, typically using ab-initio or semi-empirical approaches, has mainly focused on GB segregation at…
Resorbable magnesium (Mg) alloys are promising candidates for temporary medical devices due to their biodegradability and favorable mechanical properties. To accelerate the design of diluted Mg alloys for implants, we developed a…
Compositionally complex alloys or concentrated solid solutions are the latest frontier in catalyst design, but mixing different elements in one catalyst may result in surface segregation. Atomistic simulations can predict segregation…
We present a novel deep learning (DL) approach to produce highly accurate predictions of macroscopic physical properties of solid solution binary alloys and magnetic systems. The major idea is to make use of the correlations between…
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…
The control of solute segregation at grain boundaries (GBs) is essential in engineering alloy properties, however the structure-activity relationship of the key parameter-the segregation energies-still remains elusive. Here we propose the…
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…
One of the most effective methods to enhance the strength of aluminum alloys involves modifying grain boundaries (GBs) through solute segregation. However, the fundamental mechanisms of solute segregation and their impacts on material…
Segregation to defects, in particular to grain boundaries (GBs), is an unavoidable phenomenon leading to changed material behavior over time. With the increase of available computational power, unbiased quantum-mechanical predictions of…
In magnesium alloys with multiple substitutional elements, solute segregation at grain boundaries (GBs) has a strong impact on many important material characteristics, such as GB energy and mobility, and therefore, texture. Although it is…
The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin film devices, coatings, and catalyst surfaces and plays an…
Solute segregation at grain boundaries (GBs) of polycrystals strongly impacts the mechanical properties of metals including strength, fracture, embrittlement, and corrosion. However, the complexity of GB structures and the large chemical…
Tailoring the nanoscale distribution of chemical species at grain boundaries is a powerful method to dramatically influence the properties of polycrystalline materials. However, classical approaches to the problem have tacitly assumed that…
Magnesium (Mg) alloys have shown great prospects as both structural and biomedical materials, while poor corrosion resistance limits their further application. In this work, to avoid the time-consuming and laborious experiment trial, a…
Segregation and dissolution behavior of Mg alloyed with Ca and Al are studied by performing density functional theory calculations considering an extensive set of surface structures and compositions. Combining ab initio surface science…
Accurate prediction of metal-oxide adhesion in high-entropy alloys (HEAs) is challenging because interfacial segregation, atomic environments, and macroscopic thermodynamic quantities are strongly correlated. Relying solely on…
Modeling solute segregation to grain boundaries at near first-principles accuracy is a daunting task, particularly at finite concentrations and temperatures that require accurate assessments of solute-solute interactions and excess…