Related papers: Hydrogen in $\alpha$-iron: stress and diffusion
In this study used is an approach based on measurements of the total energy distribution (TED) of field emitted electrons in order to examine the properties of Pd (133) from the aspect of both hydrogen adsorption and surface hydrides…
The adsorption of hydrogen at nonpolar GaN(1-100) surfaces and its impact on the electronic and vibrational properties is investigated using surface electron spectroscopy in combination with density functional theory (DFT) calculations. For…
The segregation behavior of Cr in dilute Fe-Cr alloys is known to be anomalous since the main barrier for surface segregation of Cr in these alloys arises not from the topmost surface layer but from the subsurface layer where the solution…
One of the key challenges to realize controlled fusion energy is tritium self-sufficiency. The application of hydrogen permeation barrier (HPB) is considered to be necessary for tritium self-sufficiency. {\alpha}-Al2O3 is currently a…
We employ dispersion-corrected density-functional theory to study the adsorption of tetrapyrrole 2H-porphine (2H-P) at Cu(111) and Ag(111). Various contributions to adsorbate-substrate and adsorbate-adsorbate interactions are systematically…
A simple model for elastic diffractive hadron scattering, reproducing the dip-bump structure is used to analyze PP and $\bar PP$ scattering. The main emphasis is on the delicate and non-trivial dynamics in the dip-bump region, near t=-1…
We examine a model for the variable free-free and neutral hydrogen absorption inferred towards the cores of some compact radio galaxies in which a spatially fluctuating medium drifts in front of the source. We relate the absorption-induced…
The diffusional dynamics and vibrational spectroscopy of molecular hydrogen (H$_2$) in myoglobin (Mb) is characterized. Hydrogen has been implicated in a number of physiologically relevant processes, including cellular aging or…
We use microscopic density functional theory to study filling transitions in systems with long-ranged wall-fluid and short-ranged fluid-fluid forces occurring in a right-angle wedge. By changing the strength of the wall-fluid interaction we…
We perform molecular dynamics simulations using the extended simple point charge SPC/E water model in order to investigate the dynamical behavior of supercooled-stretched water. We focus on the behavior of the translational diffusion…
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…
An in-situ neutron diffraction investigation of the annealing and healing of dislocations in the bulk Pd-D2 system was carried out. Lattice misfit between the alpha and beta hydride phases produces dislocations during the phase transition…
We employ {\it{ab-initio}} calculations to investigate the charge density waves in single-layer NbSe$_2$, and we explore how they are affected by transition metal atoms. Our calculations reproduce the observed orthorhombic phase in…
Hydrogen-vacancy interactions play an important role in governing hydrogen transport and embrittlement in body-centered cubic (BCC) metals. In this study, a multiscale approach combining density functional theory (DFT) and kinetic Monte…
Green hydrogen is likely to play a major role in decarbonising the aviation industry. It is crucial to understand the effects of microstructure on hydrogen redistribution, which may be implicated in the embrittlement of candidate fuel…
Fast proton conduction mechanism is of key importance for achieving high performance in fuel cell membranes, batteries, supercapacitors, and electrochromic materials. Enhanced proton diffusion is often observed in hydrated materials where…
We study lower and upper bounds for the density of a diffusion process in ${\mathbb{R}}^n$ in a small (but not asymptotic) time, say $\delta$. We assume that the diffusion coefficients $\sigma_1,\ldots,\sigma_d$ may degenerate at the…
We study the propogation and diffusion of electric charge fluctuations in high energy heavy ion collisions using the Cattaneo form for the dissipative part of the electric current. As opposed to the ordinary diffusion equation this form…
We study the transport properties of a system of active particles moving at constant speed in an heterogeneous two-dimensional space. The spatial heterogeneity is modeled by a random distribution of obstacles, which the active particles…
Crystalline structures, zone-center phonon modes, and the related dielectric response of the three low-pressure phases of HfO2 have been investigated in density-functional theory using ultrasoft pseudopotentials and a plane-wave basis. The…