Related papers: Argon difluoride stabilized at high pressure
We investigate the high-pressure behaviour of beryllium, magnesium and calcium difluorides using ab initio random structure searching and density functional theory (DFT) calculations, over the pressure range 0-70 GPa. Beryllium fluoride…
Light-element compounds hold great promise of high critical temperature superconductivity judging from the theoretical perspective. Hydrogen-rich material, benzene, is such a kind of candidate but also an organic compound. A series of…
The electron and phonon spectra, as well as the density of electron and phonon states of the stable orthorhombic structure of hydrogen sulfide (SH2) at pressures 100-180 GPa have been calculated. It is found that the set of parallel planes…
A class of iridium hydrides, IrH_x (x=0.5, 1-4, 6), is calculated at ab-initio level using the DFT. A number of hydrides are predicted to stabilize in the excess hydrogen environment and upon compression. The threshold pressure for…
We investigate the binary phase diagram of helium and iron using first-principles calculations. We find that helium, which is a noble gas and inert at ambient conditions, forms stable crystalline compounds with iron at terapascal pressures.…
Controllable gas adsorption is critical for both scientific and industrial fields, and high-capacity adsorption of gases on solid surfaces provides a significant promise due to its high-safety and low-energy consumption. However, the…
The possibility of unified description of hadron multiple production in heavy ion collisions over the wide energy interval, from few hundreds MeV/n at GSI/SIS through 11 GeV/n at BNL/AGS up to 160 GeV/n at CERN/SPS, has been emphasized…
In contrast to carbon, which forms long polymeric chains, all-nitrogen chains are very unstable. Here we found that nitrogen and hydrogen directly react at room temperature and pressures of about 35 GPa forming a mixture of nitrogen…
We use ab initio calculations to examine thermodynamic factors that could promote the formation of recently proposed unique oP10-FeB4 and oP12-FeB2 compounds. We demonstrate that these compact boron-rich phases are stabilized further under…
We use a statistical thermodynamic approach to determine the composition of clathrate hydrates which may form from a multiple compound gas whose composition is similar to that of Titan's atmosphere. Assuming that noble gases are initially…
A key challenge in materials discovery is to find high-temperature superconductors. Hydrogen and hydride materials have long been considered promising materials displaying conventional phonon-mediated superconductivity. However, the high…
The formation of boron carbide under high pressures and from elemental reactants has been studied and optimum parameters have been determined by varying the (P, T, reactants) conditions. To this end, stoichiometric mixtures of commercial…
We employed a machine-learning assisted approach to search for superconducting hydrides under ambient pressure within an extensive dataset comprising over 150 000 compounds. Our investigation yielded around 50 systems with transition…
Helium and rare gases (RG: Ne, Ar, Kr, Xe) are typically considered chemically inert, yet under the extreme pressures of planetary interiors they may form compounds with unexpected properties. Using crystal structure prediction and…
In materials science, selecting the right synthesis technique for specific compounds is one of the most important steps. High-pressure conditions have a significant effect on the crystal growth processes, leading to the creation of unique…
High-temperature conventional superconductivity in hydrogen-rich materials under high pressure has been reportedly found in twelve different compounds in recent years. However, the experimental evidence on which these claims are based has…
Based on first-principles calculations and ab initio molecular dynamics simulations, the polymerisation of the unsaturated cis dinitrogen-difluoride (cis-N2F2) molecular compound is investigated. The thermodynamic, dynamical and thermal…
The compression of arsenolite (cubic As2O3) has been studied from a joint experimental and theoretical point of view. Experimental X-ray diffraction and Raman scattering measurements of this molecular solid at high pressures with different…
Recently, it has been shown that under pressure, unexpected and counterintuitive chemical compounds become stable. Laser shock experiments (A. Rode, unpublished) on alumina (Al2O3) have shown non-equilibrium decomposition of alumina with…
Elements of group I in the Periodic table have valence electrons of s-type and are usually considered as simple metals. Crystal structures of these elements at ambient pressure are close-packed and high-symmetry of bcc and fcc types,…