Related papers: Krypton oxides under pressure
The crystal structure and magnetic properties of YCo$_5$ compound have been studied by neutron diffraction, in the pressure range $0 \le p \le 7.2 \ GPa$. The experimental data are analyzed together with results from the combined Density…
Crystal growth experiments (micro-pulling down or Czochralski methods, respectively) and DTA/TG measurements with Fe2+ containing olivines (fayalite--forsterite solid solution) and with FeO (wustite) are performed. For both substances the…
The occurrence of high stress concentrations in reactor components is a still intractable phenomenon encountered in fusion reactor design. We observe and quantitatively model a non-linear high-dose radiation mediated microstructure…
We report the results of the X-ray diffraction study of B2O3 glass in the pressure interval up to 10 GPa in the 300-700 K temperature range, the results of in-situ volumetric measurements of the glass at pressures up to 9 GPa at room…
High pressure behavior of potassium chlorate (KClO$_3$) has been investigated from 0-10 GPa by means of first principles density functional theory (DFT) calculations. The calculated ground state parameters, transition pressure and phonon…
Nitrogen hydrides, including ammonia (NH3), hydrazine (N2H4), hydrazoic acid (HN3) and etc, are compounds of great fundamental and applied importance. Their high-pressure behavior is important because of their abundance in giant planets and…
This work reports on the synthesis of chromium (III, IV) oxides films by KrF laser-assisted CVD. Films were deposited onto sapphire substrates at room temperature by photodissociation of Cr(CO)6 in dynamic atmospheres containing oxygen and…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
The structures of compressed rubidium polyhydrides, RbHn with n>1, and their evolution under pressure are studied using density functional theory calculations. These phases, which start to stabilize at only P=2 GPa, consist of Rb+ cations…
Krypton-85 is an anthropogenic beta-decaying isotope which produces low energy backgrounds in dark matter and neutrino experiments, especially those based upon liquid xenon. Several technologies have been developed to reduce the Kr…
Boron is an element of fascinating chemical complexity. Controversies have shrouded this element since its discovery was announced in 1808: the new 'element' turned out to be a compound containing less than 60-70 percent of boron, and it…
Metal sulfate formation is one of the major challenges to the emissions aftertreatment catalysts. Unlike the incredibly sulfation prone nature of Pd to form PdSO$_4$, no experimental evidence exits for the PtSO$_4$ formation. Given the…
First-principles crystal structure search is performed to predict novel rubidium poly-nitrogen materials at high pressure by varying the stoichiometry, i. e. relative quantities of the constituent rubidium and nitrogen atoms. Three…
The oxidation of the Pd(100) surface at oxygen pressures in the 10^-6 to 10^3 mbar range and temperatures up to 1000 K has been studied in-situ by surface x-ray diffraction (SXRD). The results provide direct structural information on the…
Adsorption of para-Hydrogen on the surface of graphite pre-plated with a single layer of atomic krypton is studied thoretically by means of Path Integral Ground State Monte Carlo simulations. We compute energetics and density profiles of…
Evolutionary algorithms and the particle swarm optimization method have been used to predict stable and metastable high hydrides of iron between 150-300 GPa that have not been discussed in previous studies. Cmca FeH5, Pmma FeH6 and P2/c…
It is well known that pressure causes profound changes in the properties of atoms and chemical bonding, leading to the formation of many unusual materials. Here we systematically explore all stable calcium carbides at pressures from ambient…
The possible formation of oxides or thin oxide films (surface oxides) on late transition metal surfaces is recently being recognized as an essential ingredient when aiming to understand catalytic oxidation reactions under technologically…
Water and hydrogen at high pressure make up a substantial fraction of the interiors of giant planets. Using ab initio random structure search methods we investigate the ground-state crystal structures of water, hydrogen, and hydrogen-oxygen…
Below the melting temperature $T_m$ crystals are the stable phase of typical elemental or molecular systems. However, cooling down a liquid below $T_m$, crystallization is anything but inevitable. The liquid can be supercooled, eventually…