Related papers: Releasing H2 molecules with a partial pressure dif…
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…
A three-stage metal hydride hydrogen compressor (MHHC) system based in AB2-type alloys has been set-up. Every stage can be considered as a Sieverts-type apparatus. The MHHC system can work in the pressure and temperature ranges comprised…
The dependence of Tc for MgB2 on purely hydrostatic or nearly hydrostatic pressure has been determined to 23 GPa for single-crystalline and to 32 GPa for polycrystalline samples, and found to be in good agreement. Tc decreases from 39 K at…
The effect of annealing in high pressure oxygen atmosphere on superconducting transition temperatures for ceramic samples of magnetic superconductor europium based 1222 ruthenocuprate was studied. It was shown that the properties of the…
Theoretical cross sections for the pressure broadening by hydrogen of rotational transitions of water are compared to the latest available measurements in the temperature range 65-220 K. A high accuracy interaction potential is employed in…
We propose a simple and reliable method to study the translational relaxation of 'hot' H atoms following their production by chemical mechanisms. The problem is relevant to PDR's, shocks, photospheres, atmospheric entry problems. We show…
The hydrogen dimer, (H2)2, is among the most weakly bound van der Waals complexes and a prototype species for first principles ab initio studies. The detection of the (H2)2 infrared absorption spectrum was reported more than thirty years…
Transition of molecular hydrogen to atomic ionized state with increase of temperature and pressure poses still unresolved problems for experimental methods and theory. Here we analyze the dynamics of this transition and show its…
We have used a combination of density functional theory (DFT) and kinetic Monte Carlo (KMC) simulations to calculate the reaction rates for the selective oxidation of ammonia on RuO2(110). We find that the overall energy barrier for NH3 + O…
The structural analogue of iron-based superconductors the BaMn$_2$P$_2$ and BaMn$_2$As$_2$ compounds under hydrostatic pressure upto 140 GPa were studied within the framework of DFT+U. The transition from an antiferromagnetic (AFM)…
The desorption of molecular species from ice mantles back into the gas phase in molecular clouds results from a variety of very poorly understood processes. We have investigated three mechanisms; desorption resulting from H_2 formation on…
Internal energies, enthalpies, phonon dispersion curves, and superconductivity of atomic metallic hydrogen are calculated. The (standard) use pseudopotentials in density-functional theory are compared with full (Coulomb)-potential…
In recent decades, significant attention has been dedicated to analytical and observational studies of the atomic hydrogen (HI) to molecular hydrogen (H2) transition in the interstellar medium. We focussed on the Draco diffuse cloud to gain…
The model of hydrogen migration and of the reactions of hydrogen atoms with electrically active impurity, developed earlier, has been applied to simulate hydrogen diffusion and passivation process during plasma deuteration of silicon…
We report a combined experimental and theoretical study of collision-induced dipolar relaxation in a cold spin-polarized gas of atomic nitrogen (N). We use buffer gas cooling to create trapped samples of 14N and 15N atoms with densities…
Adsorption of para-hydrogen films on Alkali metals substrates at low temperature is studied theoretically by means of Path Integral Monte Carlo simulations. Realistic potentials are utilized to model the interaction between two…
The solvation process of an alkali ion (Na$^+$, K$^+$, Rb$^+$, Cs$^+$) inside a superfluid $^4$He$_{2000}$ nanodroplet is investigated theoretically using liquid $^4$He time-dependent density functional theory at zero temperature. We…
First-principles calculations based on density functional theory and the pseudopotential method have been used to investigate the energetics of H$_2$O adsorption on the (110) surface of TiO$_2$ and SnO$_2$. Full relaxation of all atomic…
In the present work, HfO2 thin film (100nm) has been deposited by sputtering technique and annealed at various temperatures ranging from 400 to 1000\degree (in step of 200 \degree) in O2 ambient for 10 min. The samples have been…
The primary purpose of this paper is to stimulate theoretical predictions of how to retain metastably hydrogenous materials made at high pressure P on release to ambient. Ultracondensed metallic hydrogen has been made at 140 GPa at finite…