相关论文: Elucidating the initial steps in {\alpha}-uranium …

When hydrogen atoms occupy interstitial sites in metal lattices, they form metal hydrides (MHx), whose structural and electronic properties can differ significantly from the host metals. Owing to the small size of hydrogen atom and its…

This paper offers a study of oxygen dissolution into a solid, and its consequences on the mechanical behaviour of the material. In fact, mechanical strains strongly influence the oxidation processes and may be, in some materials,…

This review explores particle resuspension from surfaces due to fluid flows. The objective of this review is to provide a general framework and terminology for particle resuspension while highlighting the future developments needed to…

Catalyzing capping layers on top of metal hydrides are often employed to enhance the hydrogenation kinetics of metal-hydride based systems such as hydrogen sensors. Here, we experimentally study the hydrogenation kinetics of capping layers…

We analyze the displacements of the particles of a glass-forming molecular liquid perpendicular to a confining solid surface, using extensive molecular dynamics simulations with atomistic models. In the vicinity of an attractive surface,…

The atomic orbitals, hybridization and chemical bonding of the most common hydrides of boron, carbon, nitrogen and oxygen are described. This can be very instructive for beginning students in chemistry and chemical physics.

Low energy nuclear reactions in the neighborhood of metallic hydride surfaces may be induced by ultra-low momentum neutrons. Heavy electrons are absorbed by protons or deuterons producing ultra low momentum neutrons and neutrinos. The…

We created a computational workflow to analyze the potential energy surface (PES) of materials using machine-learned interatomic potentials in conjunction with the minima hopping algorithm. We demonstrate this method by producing a…

The formation and decomposition of methane hydrates, particularly in porous media such as subsea sediments, have attracted significant research interest due to their implications for energy production, storage, and safety in deep-sea…

Hydrogen exhibits unusual behaviors at megabar pressures, with consequences for planetary science, condensed matter physics and materials science. Experiments at such extreme conditions are challenging, often resulting in hard-to-interpret…

We report first-principles calculations which demonstrate that vacancies can combine with hydrogen impurities in bulk aluminum and play a crucial role in the embrittlement of this prototypical ductile solid. Our studies of hydrogen-induced…

Unraveling the adsorption mechanism and thermodynamics of O$_2$ and H$_2$O on uranium dioxide surfaces is critical for the nuclear fuel storage and uranium corrosion. Based on the first-principles DFT+U-D3 calculations, we carefully test…

Photochromic oxygen-containing yttrium hydride has been synthesized using a two step process. The process consists of an initial sputter deposition of oxygen-free yttrium hydride YH$_\mathrm{x}$, followed by a controlled reaction with air…

Under hydrostatic pressure, alpha-quartz undergoes solid-state mechanical amorphization wherein the interpenetration of SiO4 tetrahedra occurs and the material loses crystallinity. This phase transformation requires a high hydrostatic…

Wetting transitions have been predicted and observed to occur for various combinations of fluids and surfaces. This paper describes the origin of such transitions, for liquid films on solid surfaces, in terms of the gas-surface interaction…

This work describes a methodology for producing high quality metallic surfaces from uranium primarily for characterisation and investigations involving electron backscatter diffraction. Electrochemical measurements have been conducted to…

Hydrogen-rich hydrides attract great attention due to recent theoretical (1) and then experimental discovery of record high-temperature superconductivity in H3S (Tc = 203 K at 155 GPa (2)). Here we search for stable uranium hydrides at…

Hydrogen threatens the structural integrity of metals and thus predicting hydrogen-material interactions is key to unlocking the role of hydrogen in the energy transition. Quantifying the interplay between material deformation and hydrogen…

It has been suggested that hydrogen may metallise at lower pressures if it is ``precompressed''. Here we introduce a search strategy for predicting high-pressure structures and apply it to silane using first-principles electronic structure…

We present the first measurements of inter-subband absorption of microwaves in surface electrons on liquid helium subjected to perpendicular magnetic field B. In quantizing B, the power absorption shows intermittent regions of enhanced and…