Predicting yield strengths of noble metal high entropy alloys

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Halide perovskite nanocrystals are promising materials for optoelectronic applications. Metal doping provides an avenue to boost their performance further, e.g., by enhancing light emission, or to provide additional functionalities, such as nanoscale magne ...

We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard U and V parameters from first-principles. By leveraging density-functional perturbation theory, the computation of the Hubbard parameters is efficiently pa ...

Stimuli-responsive polymers offer unprecedented control over drug release in implantable delivery systems. Shape memory polymer fibers (SMPFs), with their large specific surface area and programmable properties, present promising alternatives for triggerab ...

High-entropy alloys (HEAs), containing several metallic elements in near-equimolar proportions, have long been of interest for their unique mechanical properties. More recently, they have emerged as a promising platform for the development of novel heterog ...

The spatially resolved identification of active sites on the heterogeneous catalyst surface is an essential step toward directly visualizing a catalytic reaction with atomic scale. To date, ferrous centers on platinum group metals have shown promising pote ...

Recent surging interest in strengthening of High Entropy Alloys (HEAs) with possible chemical ordering motivates the development of new theory. Here, an existing theory for random alloys that accounts for solute-dislocation and solute–solute interactions i ...

Materials that efficiently promote the thermodynamically uphill water-splitting reaction under solar illumination are essential for generating carbon-free ("green") hydrogen. Mapping out the combinatorial space of potential photocatalysts for this reaction ...

A pivotal challenge in quantum technologies lies in reconciling long coherence times with efficient manipulation of the quantum states of a system. Lanthanide atoms, with their well-localized 4f electrons, emerge as a promising solution to this dilemma if ...

Most codes of practice adopt a semi probabilistic design approach for the dimensioning and assessment of structures. Accordingly, structural safety is ensured by performing limit state verifications using design values determined with adequately calibrated ...

Ultra-high performance fiber reinforced cementitious composite (UHPFRC) is a modern class of cementitious building materials. Because of its superior mechanical properties and durability, it is increasingly used globally to rehabilitate, strengthen and mod ...

Bending-active elastica beam is a structural configuration that is based on the elastic deformation of an initially straight beam. This deformation occurs when horizontal displacements are applied to a sliding support, causing the beam to bend into an arch ...

Metal oxide (MexOy) nanomaterials are used as catalysts and/or sorbents in processes taking place in supercritical water (scH2O), which is the “green” solvent needed to obtain energy-relevant products. Their properties are significantly influenced by the s ...

Three-dimensional topological semimetals have emerged as strong candidates to probe new fundamental physical phenomena that could be exploited to develop next generation electronics. However, many aspects of their electronic properties remain unclear. Thi ...

Although Al-air batteries are expected to be the candidates for energy conversion systems in renewable energy market due to the higher energy density, richer reserves, and lighter mass of Al metal, the anode self-discharge is seen as a notorious issue that ...

Pseudo-ductile behavior in composite structural frames can be achieved by enabling their beam-column joints to exhibit nonlinear structural response due to progressive damage, by using pseudo-ductile adhesives. This study investigates the static behavior o ...

One of the main goals of organometallic chemistry in the last decades was the activation of small molecule in mild reaction conditions. Even though multiple examples of catalytic cycles able to produce fine chemicals from cheap and abundant sources using t ...

Tungsten oxide-based materials have unique and intriguing properties as photoanode materials for solar energy conversion. The first part of the thesis focuses on the use of WO3 photoanodes for the oxidation of 5-(hydroxymethyl)furfural (HMF). Chapter one l ...

Ambient pressure X-ray photoelectron spectroscopy (APXPS) is a powerful tool to characterize the surface structure of heterogeneous catalysts in situ. In order to improve the time resolution and the signal-to-noise (S/N) ratio of photoemission spectra, we ...

Wire-arc directed energy deposition (wire-arc DED), recognized for its ability to produce large-scale parts, has gained considerable attention. However, a critical issue with this method is the high prevalence of internal porosity defects found in the manu ...

Application of a single metal or alloy is often restricted by its properties from optimal combination of performance and cost. Therefore, there is a vast need of joining dissimilar metals for various applications in biomedical, aerospace, automobile and ma ...

Predicting yield strengths of noble metal high entropy alloys

Chattez avec Graph Search

Metal Doping of Strongly Confined Halide Perovskite Nanocrystals under Ambient Conditions

First-principles Hubbard parameters with automated and reproducible workflows

Multimaterial Shape Memory Polymer Fibers for Advanced Drug Release Applications

Surface segregation in high-entropy alloys from alchemical machine learning

Probing Catalytic Sites and Adsorbate Spillover on Ultrathin FeO2-x Film on Ir(111) during CO Oxidation

Solute-strengthening in metal alloys with short-range order

Data-Intensive Exploration of the Photoelectrochemical Responses of Main-Group Metal Sulfides

Electrically driven spin resonance of 4f electrons in a single atom on a surface

Influence of model uncertainty and long term deformations in action effects calculation in reinforced concrete structures

Influence of fiber orientation on the tensile behavior of UHPFRC and reinforced UHPFRC under static and fatigue loadings

Short-term behavior of glass fiber-polymer composite bending-active elastica beam under service load application

Continuous Supercritical Water Impregnation Method for the Preparation of Metal Oxide on Activated Carbon Composite Materials

Strain Gradients and Magnetoresistance in Microstructured 3D Topological Semi-metals

Zinc carboxylate optimization strategy for extending Al-air battery system's lifetime

Experimental investigation of rotational behavior of pseudo-ductile adhesive angle joints exhibiting variable strain rate

Tuning the reactivity of uranium towards small molecules in multimetallic complexes

Tungsten oxide-based photoanodes: biomass valorization and the effects of oxygen vacancies

Improving time-resolution and sensitivity of in situ X-ray photoelectron spectroscopy of a powder catalyst by modulated excitation

Simultaneous strength and ductility enhancement of wire-arc directed energy deposited Al-Cu alloy by interlayer laser shock peening

Control of intermetallics in the interface in directed energy deposition of titanium on stainless steel 316L