相关论文: Understanding Magnesium Dissolution through Machin…
Intermetallic compounds such as {A$_{2}$B$_{7}$} alloys are promising candidates for mobile hydrogen storage applications due to their high and reversible hydrogen absorption capacity. We compute the absorption isotherm of…
Safe and high-density storage of hydrogen, for a clean-fuel economy, can be realized by hydride-forming materials, but these materials should be able to store hydrogen at room temperature. Some high-entropy alloys (HEAs) have recently been…
Machine learning has been effective at detecting patterns and predicting the response of systems that behave free of natural laws. Examples include learning crowd dynamics, recommender systems and autonomous mobility. There also have been…
Titanium alloys are widely used in aerospace, biomedical, and energy applications owing to their high specific strength, corrosion resistance, and biocompatibility. Among them, $\alpha$-titanium alloys with a hexagonal close-packed (hcp)…
The thermal stability of MgB2 has been studied experimentally to determine the role of thermodynamic and kinetic barriers in the decomposition process. The MgB2 decomposition rate approaches one monolayer per second at 650 C and has an…
If metal surfaces are exposed to sufficiently oxygen-rich environments, oxides start to form. Important steps in this process are the dissociative adsorption of oxygen at the surface, the incorporation of O atoms into the surface, the…
Magnesium is the lightest structural alloy, yet its practical use is limited by its low ductility. Recent studies suggest ductility enhancement in dilute Mg alloys may stem from favorable solute modification of <c+a> pyramidal I/II screw…
Granular dynamics driven by fluid flow is ubiquitous in many industrial and natural processes, such as fluvial and coastal sediment transport. Yet, their complex multiphysics nature challenges the accuracy and efficiency of numerical…
We developed new modified embedded-atom method (MEAM) interatomic potentials for the Mg-Al alloy system using a first-principles method based on density functional theory (DFT). The materials parameters, such as the cohesive energy,…
This work unravels the atomic details of the interaction of solute atoms with nanoscale crystalline defects. The complexity of this phenomenon is elucidated through detailed atom probe tomographic investigations on epitaxially-strained,…
Carbon mitigation is one challenging issue that the world is facing. To tackle deleterious impacts of CO2, processes emerged, including chemisorption from amine based solvents, and more recently physisorption in porous solids. While CO2…
In the use of hydrogen as large-scale energy vector, metal hydrides based on intermetallic compounds play a key role, thanks to mild temperatures and pressures required for the storage. It is increasingly necessary to develop hydrogen-based…
Dataset distillation compresses large training sets into compact synthetic datasets while preserving downstream performance. As modern systems increasingly operate on paired vision-language inputs, multimodal distillation must preserve…
Metal-organic frameworks (MOFs) incorporating open metal sites (OMS) have been identified as promising sorbents for many societally relevant-adsorption applications including CO$_2$ capture, natural gas purification and H$_2$ storage. It is…
The formation of highly reactive oxygen species (ROS) on metal oxide surfaces have attracted considerable interest due to their diverse applications. In this work, we have performed densi-ty-functional theory calculations to investigate the…
Understanding hydrogen diffusion is critical for improving the reliability and performance of oxide thin-film transistors (TFTs), where hydrogen plays a key role in carrier modulation and bias instability. In this work, we investigate…
Hydrogen may be incorporated into nominally anhydrous minerals including bridgmanite and post-perovskite as defects, making the Earth's deep mantle a potentially significant water reservoir. The diffusion of hydrogen and its contribution to…
The growth mechanisms of MgB2 films obtained by different methods on various substrates are compared via a detailed cross-sectional scanning electron microscopy (SEM) study. The analyzed films include (a) samples obtained by an ex-situ…
Being a lithophile element at ambient pressure, magnesium is long believed to be immiscible with iron. A recent study by Gao et al. [1] showed that pressure turns magnesium into a siderophile element and can produce unconventional Fe-Mg…
In this study, a machine learning-based technique is developed to reduce the computational cost required to explore large design spaces of substitutional alloys. The first advancement is based on a neural network approach to predict the…