Related papers: Hydrogen localization under thermal gradients in h…
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…
It is shown that experimentally obtained isotherms of adsorption on solid substrates may be completely reconciled with Lifshitz theory when thermal fluctuations are taken into account. This is achieved within the framework of a…
Interaction between hydrogen (H) and metals is central to many materials problems of scientific and technological importance. Chief among them is the development of H storage and H-resistant materials. H segregation or trapping at lattice…
Thermal motions in the 2D Lennard-Jones liquid near solidification are studied at equilibrium and under shear flow conditions. At the temperatures of the study, the liquid is significantly aggregated. On times of few to few tens of…
The structural, electronic, and spectroscopic properties of a high-pressure phase of methane hydrate (MH-III) are studied by first principles electronic structure calculations. A detailed analysis of the atomic positions suggests that {\it…
A multiphysics modeling approach for heat conduction in metal hydride powders is presented, including particle shape distribution, size distribution, granular packing structure, and effective thermal conductivity. A statistical geometric…
The effect of solute hydrogen on the stability of vacancy clusters in hexagonal closed packed zirconium is investigated with an ab initio approach, including contributions of H vibrations. Atomistic simulations within the density functional…
The ionization potential distributions of hydrated hydroxide and hydronium are computed with many-body approach for electron excitations with configurations generated by {\it ab initio} molecular dynamics. The experimental features are well…
The study of the formation of molecular hydrogen on low temperature surfaces is of interest both because it allows to explore elementary steps in the heterogeneous catalysis of a simple molecule and because of the applications in…
Hydrogen point defects in silicon still hold unsolved problems, whose disclosure is fundamental for future advances in Si technologies. Among the open issues is the mechanism for the condensation of atomic hydrogen into molecules in Si…
Proton transfer via hydronium and hydroxide ions in water is ubiquitous. It underlies acid-base chemistry, certain enzyme reactions, and even infection by the flu. Despite two-centuries of investigation, the mechanism underlying why…
Hydrogen embrittlement in Zr alloy fuel cladding is a primary safety concern for water based nuclear reactors. Here we investigated the stabilisation of planar defects within the forming hydrides by Sn, the primary alloying element of…
Hydrogen at high temperature and pressure undergoes a phase transition from a liquid molecular phase to a conductive atomic state, or liquid metallic hydrogen, sometimes referred to as the plasma phase transition (PPT). The PPT phase line…
Equilibrium properties of hydrogen-helium mixtures under conditions similar to the interior of giant gas planets are studied by means of first principle density functional molecular dynamics simulations. We investigate the molecular and…
Intermetallic compounds such as {A$_{2}$B$_{7}$} alloys are promising candidates for mobile hydrogen storage applications due to their high and reversible hydrogen absorption capacity. We compute the absorption isotherm of…
The shapes of invariant differential cross section for charged particle production as function of transverse momentum measured in heavy-ion collisions are analyzed. The data measured at RHIC and LHC are treated as function of energy density…
Large-scale electrical and thermal currents in ordinary metals are well approximated by effective medium theory: global transport properties are governed by the solution to homogenized coupled diffusion equations. In some metals, including…
Hydrogen embrittlement in zirconium alloys is one of current challenges of nuclear reactor containment and can lead to a rapid decrease in mechanical properties of materials. Although many previous studies investigated the mechanism of…
The paper presents the first-principle calculation of the electron-phonon coupling and the temperature dependence of the intrinsic electrical resistivity of the zirconium-hydrogen system with various hydrogen concentrations. The nature of…
Neutron Compton Scattering measurements presented here of the momentum distribution of hydrogen in $KH_2PO_4$ (KDP) just above and well below the ferroelectric transition temperature show clearly that the proton is coherent over both sites…