Related papers: Thermodynamics-Inspired High-Entropy Oxide Synthes…
We employ molecular dynamic simulations to study the reduction process of graphene-oxide (GO) in a chemically active environment enriched with hydrogen. We examine the concentration and pressure of hydrogen gas as a function of temperature…
In this degree work, a theoretical computational study on high entropy alloys (HEAs) was carried out. Two specific alloys were chosen for study, AlCoCrFeNi and TiVZrNbHf. The study was based on the parameters deduced from the Hume-Rothery…
The ability of high-entropy alloys (HEAs) for hydrogen storage is a rather new topic in the hydrogen community. HEAs with the C14 Laves phase have shown a high potential to reversibly store hydrogen at room temperature, but most of these…
We report the study of the cocktail effect on superconductivity in high-entropy alloys (HEAs),using hexagonal close-packed HEAs as a prototype system. Compared with the compositional averages of the constituent elements, the superconducting…
High-entropy alloys (HEAs) have potential for storing hydrogen reversibly at room temperature due to their tunable thermodynamics; however, they usually suffer from the issue of difficult activation. This study shows that while interphase…
Molybdenum carbide (Mo2C) nanoparticles and thin films are particularly suitable catalysts for catalytic fast pyrolysis (CFP) as they are effective for deoxygenation and can catalyze certain reactions that typically occur on noble metals.…
We construct a hybrid equation of state (EoS) by smoothly interpolating the EoS in the hadron resonance gas at low temperatures to that in the ideal parton gas at high temperatures, and employ it to study the properties of the quantum…
Solar thermochemical hydrogen generation (STCH) is a promising approach for eco-friendly H2 production, but conventional STCH redox compounds often suffer from thermodynamic and kinetic limitations with limited tunability. Expanding from…
High-entropy alloys (HEAs), and even medium-entropy alloys (MEAs), are an intriguing class of materials in that structure and property relations can be controlled via alloying and chemical disorder over wide ranges in the composition space.…
The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…
A mesoscale study of a single crystal nickel-base superalloy subjected to an industrially relevant process simulation has revealed the complex interplay between microstructural development and the micromechanical behaviour. As sample gauge…
Under rocket-relevant conditions, real-gas effects and thermodynamic non-idealities are prominent features of the flow field. Experimental investigations indicate that phase separation can occur depending on the operating conditions and on…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…
Hydrogen is key in reducing greenhouse gas emissions in materials production. At the same time, it significantly affects mechanical properties, often causing unwanted embrittlement. However, rather than solely addressing these…
A series of dual-phase high-entropy ultrahigh temperature ceramics (DPHE-UHTCs) are fabricated starting from N binary borides and (5-N) binary carbides powders. >~99% relative densities have been achieved with virtually no native oxides.…
Hydrogen-based direct reduction offers a sustainable pathway to decarbonize the metal production industry. However, stable metal oxides, like Cr$_2$O$_3$, are notoriously difficult to reduce, requiring extremely high temperatures (above…
High-entropy alloys (HEAs) such as CrMnFeCoNi exhibit unconventional mechanical properties due to their compositional disorder. However, it remains a formidable challenge to estimate the local chemical-environment and magnetic effects of…
The structural tunability and compositional diversity of multicomponent perovskite oxides have enabled their various applications, including catalysis and electronics. The cation ordering in these oxides, ranging from disordered (i.e.,…
The co-reduction of metal oxide mixtures using hydrogen as a reductant in conjunction with compaction and sintering of the evolving metallic blends offers a promising alternative toward sustainable alloy production through a single,…
High-$\kappa$ metal oxides are a class of materials playing an increasingly important role in modern device physics and technology. Here we report theoretical investigations of the properties of structural and lattice dielectric constants…