Related papers: Nitrogen oxides under pressure stability, ionizati…
The isothermal compression of a dilute nucleonic gas invoking cluster degrees of freedom is studied in an equilibrium statistical model; this clusterized system is found to be more stable than the pure nucleonic system. The equation of…
Recently, Pei et al. (arXiv2105.13250) reported that ambient pressure ${\beta}$-MoB$_2$ exhibits a phase transition to ${\alpha}$-MoB$_2$ (space group: $P6/mmm$) at pressure P~70 GPa and this high-pressure phase is a high-temperature…
The recent report of near-ambient superconductivity in nitrogen-doped lutetium hydrides (Lu-N-H) has generated a great interest. However, conflicting results have raised doubts regarding superconductivity. Here, we combine high-throughput…
High-pressure polyhydrides are leading contenders for room temperature superconductivity. The next frontier lies in stabilizing them at ambient pressure, which would allow their practical applications. In this first-principles computational…
The kinetics of the reactions of nitrogen dioxide, NO$_2$, with atomic oxygen and atomic carbon in their ground triplet states ($^3$P) have been studied at room temperature and below using a supersonic flow (Laval nozzle) reactor. O($^3$P)…
Solid hydrogen sulfide is well known as a typical molecular crystal but its stability under pressure is still under debate. Particularly, Eremets et al. found the high pressure superconductivity with $T_{c}\approx$ 190 K in a H$_{2}$S…
We report the temperature and time dependence of electrical resistivity on high temperature, high oxygen pressure prepared polycrystalline samples of NdNiO_3. NdNiO_3 is metallic above 195 K and below that temperature it undergoes a…
We have performed a combined experimental and theoretical study of ethane and methane at high pressures up to 120 GPa at 300 K using x-ray diffraction and Raman spectroscopy and the USPEX ab-initio evolutionary structural search algorithm,…
Metastable nanostructures are kinetically trapped in local energy minima featuring intriguing surface and material properties. To unleash their potential, there is a need for non-equilibrium processes capable of stabilizing a large range of…
Commercially available gases contain residual impurities leading to a background oxygen partial pressure of typically several 10^{-6} bar, independent of temperature. This oxygen partial pressure is inappropriate for the growth of some…
Motivated by advances in hydrogen-rich superconductors in the past decades, we conducted variable-composition structural searches in Mo-H binary system at high pressure. A new composition-pressure phase diagram of thermodynamically stable…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
Here we report the observation of extraordinary superconductivity in a pressurized commercial niobium-titanium alloy. We find that its zero-resistance superconductivity persists from ambient pressure to the pressure as high as 261.7 GPa, a…
The possible importance of oxide formation for the catalytic activity of transition metals in heterogenous oxidation catalysis has evoked a lively discussion over the recent years. On the more noble transition metals (like Pd, Pt or Ag) the…
In the search for MgB2-like phonon-mediated superconductors we have carried out a systematic density functional theory study of the Ca-B system, isoelectronic to Mg-B, at ambient and gigapascal pressures. A remarkable variety of candidate…
Hf and Zr nitrides are promising compounds for many technologically important areas, including high temperature structural applications, quantum computing and solar/optical applications. This article reports on a comprehensive…
A simple model of the molecular crystal of $N$ atoms as a statistical mixture in real space of $NX$ atoms in excited and $N(1-X)$ atoms in well localized ground state is considered. The phase coherence of the atomic wave functions is…
Hydrogen-rich hydrides attract great attention due to recent theoretical (1) and then experimental discovery of record high-temperature superconductivity in H3S (Tc = 203 K at 155 GPa (2)). Here we search for stable uranium hydrides at…
A recent work has demonstrated that MoB$_2$, transforming to the same structure as MgB$_2$ ($P6/mmm$), superconducts at temperatures above 30 K near 100 GPa [C. Pei $et$ $al$. Natl. Sci. Rev., nwad034 (2023)], and Nb-substitution in MoB$_2$…
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…