Related papers: Ab initio study of compressed Ar(H2)2: structural …
Understanding the crystallization pathways of water-rich ammonia-water (NH3-H2O) solutions and the stability of ammonia hydrates is key to unraveling the behavior of complex hydrogen-bonding networks as well as for planetary interior…
Gas hydrates are considered fundamental building blocks of giant icy planets like Neptune and similar exoplanets. The existence of these materials in the interiors of giant icy planets, which are subject to high pressures and temperatures,…
The exploration of superconductivity dominated by structural units is of great interest in condense matter physics. MgB2, consisting of graphene-like B, becomes a typical representative of traditional superconductors. Phosphorus…
We investigate the pressure and temperature dependence of the lattice dynamics of the underdoped, stoichiometric, high temperature superconductor YBa2Cu4O8 by means of Raman spectroscopy and ab initio calculations. This system undergoes a…
Dissociation of gas hydrates below 240 K leads to the formation of a metastable form of water ice, so called cubic ice (Ic). Through its defective nature and small particle size the surface film composed of such material is incapable of…
X-ray diffraction experiments under pressure in a diamond anvil cell have been performed to gauge any response of the crystalline lattice of URu2Si2 to the "hidden order" or antiferromagnetic transitions, the latter of which is accessible…
Applying pressure around megabar is indispensable in the synthesis of high-temperature superconducting hydrides, such as SH$_3$ and LaH$_{10}$. Stabilizing the high-pressure phase of hydride around ambient condition is a severe challenge.…
Lattice stability and metastability, as well as melting, are important features of the physics and chemistry of dense hydrogen. Using ab initio molecular dynamics (AIMD), the classical superheating limit and melting line of metallic…
The paper presents results of a comprehensive study from first principles into the properties of Ni, Pd, Rh, and Ir crystals under pressure. We calculated elastic constants, phonon spectra, isotherms, Hugoniots, sound velocities, relative…
We present a NIR analysis of a sample of H2 outflows from young embedded sources to compare the physical properties and cooling mechanisms of the different flows. The sample comprises 23 outflows driven by Class 0 and I sources having…
First-principle calculations were performed within the framework of the density functional theory (DFT) using FP-LAPW method as implemented in WIEN2k code to determine the structural stability, electronic and magnetic properties of…
Electronic states under pressure exhibit unconventional spin and charge dynamics that provide a powerful route to uncover exotic phases in quantum materials. Here, we present the structural, magnetic, and electronic evolution of…
The nature of the CH2Cl2 neutral/acidic hydrolysis reaction from ambient to supercritical conditions (25 C to 600 C at 246 bar) is explored. Of primary interest is the effect of the changing dielectric behavior of the water solvent over…
The first-principle method of mathematical modeling was used to calculate the structural, electronic, phonon, and other characteristics of the normal metallic phase of hydrogen at a pressure of 500 GPa. It has been shown that metal hydrogen…
The stability of high-pressure phases of hydrogen remains a central question in condensed matter physics, where both experimental observations and theoretical predictions are highly sensitive to methodological choices. Here, we revisit the…
Realistic models of amorphous ZrO2 are generated in a ``melt-and-quench'' fashion using ab-initio molecular dynamics in a plane-wave pseudopotential formulation of density-functional theory. The structural properties of the resulting…
Stabilizing nitrogen-rich compound crystals under conventional conditions is a key issue in the development and application of high-energy density materials (HEDMs). Herein, a two-dimensional double-layer interlocked Li4(N5)2 nitrogen-rich…
Differential thermal analysis has been conducted for the Al-Cu-Co alloys with the composition range of 15 at.% Co and 10 to 30 at.% Cu, and 25 at.% Co and 2.5 to 20 at.% Co. The features of the formation of solid phases have been studied…
High pressure behaviour of liquid GeO2 is investigated by means of molecular dynamics simulations in the pressure range 0-20 GPa and at various temperatures. In agreement with the recent experiments (PRL, 92, 155506, 2004), Ge-O…
The energy differences between the face-centered cubic (FCC) and hexagonal closed packed (HCP) structures of the argon (Ar) crystal are studied using the first-principles electronic-structure approach at the level of random phase…