相关论文: Elucidating the initial steps in {\alpha}-uranium …
The results of DFT supercell calculations of oxygen behavior upon the UN (001) and (110) surfaces as well as at the tilt grain boundary are presented. Oxygen adsorption, migration, incorporation into the surface N vacancies on (001) and…
The phase diagram of hydrogen is one of the most important challenges in high-pressure physics and astrophysics. Especially, the melting of dense hydrogen is complicated by dimer dissociation, metallization and nuclear quantum effect of…
We present a new mechanistic, phase field-based formulation for predicting hydrogen embrittlement. The multi-physics model developed incorporates, for the first time, a Taylor-based dislocation model to resolve the mechanics of crack tip…
In recent years, metal hydride research has become one of the driving forces of the high-pressure community, as it is believed to hold the key to superconductivity close to ambient temperature. While numerous novel metal hydride compounds…
The lanthanum-hydrogen system has attracted significant attention following the report of superconductivity in LaH10 at near-ambient temperatures and high pressures. Here, we present the results of our single-crystal X-ray diffraction…
Although the principal physical behaviour of a material is inherently connected to its fundamental crystal structure, the behaviours observed in the real-world are often driven by the microstructure, which for many polycrystalline…
There is a need for numerical models capable of predicting local accumulation of hydrogen near stress concentrators and crack tips to prevent and mitigate hydrogen assisted fracture in steels. The experimental characterisation of trapping…
In the context of nuclear fuel recycling and environmental issues, the understanding of the properties of radio-elements with various approaches remains a challenge regarding their dangerousness. Moreover, experimentally, it is imperative…
We investigate the atomic hydrogen adsorption on Mg(0001) by using density-functional theory within the generalized gradient approximation and a supercell approach. The coverage dependence of the adsorption structures and energetics is…
Computational models are used here for simulating diffusion-controlled redistribution of hydrogen that is picked up by zirconium-base nuclear fuel cladding during light water reactor operation. Axial localization of hydrogen, leading to…
Uranium mononitride, UN, is considered a potential accident tolerant fuel due to its high uranium density, high thermal conductivity, and high melting point. Compared with the relatively inert UO2, UN has a high reactivity in water,…
We use a unique combination of electrochemical techniques to elucidate the dependency of hydrogen evolution reaction (HER) and absorption on pH and overpotential for iron and nickel. Impedance spectroscopy shows the dominance of the…
Controlling the formation and stoichiometric content of desired phases of materials has become a central interest for the study of a variety of fields, notably high temperature superconductivity under extreme pressures. The further…
Noble metals adopt close-packed structures at ambient pressure and rarely undergo structural transformation at high pressures. Platinum (Pt), in particular, is normally considered to be unreactive and is therefore not expected to form…
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…
The interaction of atomic hydrogen with a single layer of hexagonal boron nitride on rhodium leads to a removal of the h-BN surface corrugation. The process is reversible as the hydrogen may be expelled by annealing to about 500 K whereupon…
Collisions of atoms and molecules with metal surfaces create electronic excitations in the metal, leading to nonadiabatic energy dissipation, inelastic scattering, and sticking. Mixed quantum-classical molecular dynamics simulation methods,…
First-principles density-functional theory has been used to investigate equilibrium geometries, total energies, and diffusion barriers for H as an interstitial impurity absorbed in $\alpha$-Fe. Internal strains/stresses upon hydrogen…
We investigate the possibility of ultracold neutron (UCN) storage in quantum states defined by the combined potentials of the Earth's gravity and the neutron optical repulsion by a horizontal surface of liquid helium. We analyse the…
This article gives an overview of recent theoretical and experimental findings concerning the hydrodynamic interaction between liquid-embedded particles in various confined geometries. A simple unifying description emerges, which accounts…