Related papers: Hydrogen-Mediated Control of Phase Formation and M…
Band alignment, namely the prediction of band-edge positions of semiconductors and insulators in aqueous solutions, is an important problem in physics and chemistry. Such a prediction is especially challenging for structurally and…
High-entropy alloys (HEAs) have attracted extensive interest due to their exceptional mechanical properties and the vast compositional space for new HEAs. However, understanding their novel physical mechanisms and then using these…
Hydrogen can be stored in containers or in materials. In materials it can exist in molecular or atomic forms. The atomic form can further exist as multiple phases. Molecular hydrogen can be adsorbed on the surface or can be present inside…
The relation between collective properties and performance of antiagglomerants (AAs) used in hydrate management is handled using molecular dynamics simulations and enhanced sampling techniques. A thin film of AAs adsorbed at the interface…
The stability of mixed halide perovskites against phase separation is crucial for their optoelectronic applications, yet difficult to rationalize due to the interplay of enthalpic, configurational, and dynamical effects. Here we present a…
Laterally nanostructured surfaces give rise to a new dimension of understanding and improving electrochemical reactions. In this study, we present a peculiar mechanism appearing at a metal/insulator interface, which can significantly…
Growing concerns regarding environmental health have highlighted the aviation industry's impact and potential mitigation strategies. Previous research has indicated hydrogen's significant potential for reducing the industry's environmental…
An ideal material for on-board hydrogen storage must release hydrogen at practical temperature and pressure and also regenerate efficiently under similarly gentle conditions. Therefore, thermodynamically, the hydride material must lie…
Predicting the structural response of advanced multiphase alloys and understanding the underlying microscopic mechanisms that are responsible for it are two critically important roles modeling plays in alloy development. An alloys…
The past few years have witnessed the rapid development of liquid metal dealloying to fabricate nano-/meso-scale porous and composite structures with ultra-high interfacial area for diverse materials applications. However, this method…
Compressed hydrogen passes through a series of layered structures in which the layers can be viewed as distorted graphene sheets. The electronic structures of these layered structures can be understood by studying simple model systems- an…
Metallic hydrogen is capable of showing room temperature superconductivity, but its experimental syntheses are extremely hard. Therefore, it is desirable to reduce the synthesis pressure of metallic hydrogen by adding other chemical…
Metallic hydrogen is expected to exhibit remarkable physics. Examples include high-temperature superconductivity and possible novel types of quantum fluids. These could have revolutionary practical applications. The pressures required to…
Hydrogen diffusion in metals and alloys plays an important role in the discovery of new materials for fuel cell and energy storage technology. While analytic models use hand-selected features that have clear physical ties to hydrogen…
Electrification of sectors such as land transport and building heating is a cost-effective pathway to deep decarbonization. However, some sectors still require energy-dense fuels -- including aviation, shipping and backup power -- or…
Hydrogen is a crucial source of green energy and has been extensively studied for its potential usage in fuel cells. The advent of two-dimensional crystals (2DCs) has taken hydrogen research to new heights, enabling it to tunnel through…
Hydrogen uptake in complex multicomponent alloys, including high-entropy alloys (HEAs), governs both hydrogen storage capacity and resistance to hydrogen-induced degradation. We combine high-pressure experiments, density-functional theory…
The phase field fracture method has emerged as a promising computational tool for modelling a variety of problems including, since recently, hydrogen embrittlement and stress corrosion cracking. In this work, we demonstrate the potential of…
Hydrogen bonding plays a role in the microphase separation behavior of many block copolymers, such as those used in lithography, where the stronger interactions due to H-bonding can lead to a smaller period for the self-assembled…
A new phase V of hydrogen was recently claimed in experiments above 325 GPa and 300 K. Due to the extremely small sample size at such record pressures the measurements were limited to Raman spectroscopy. The experimental data on increase of…