Related papers: Hydrogen solubility in zirconium intermetallic sec…

Computational searches for stable and metastable structures of water ice and other H:O compositions at TPa pressures have led us to predict that H$_2$O decomposes into H$_2$O$_2$ and a hydrogen-rich phase at pressures of a little over 5…

Within 4 different crystal structures, 2280 ternary intermetallic configurations have been investigated via high-throughput density functional theory calculations in order to discover new semiconducting materials. The screening is…

Zinc-based batteries offer good volumetric energy densities and are compatible with environmentally friendly aqueous electrolytes. Zinc-ion batteries (ZIBs) rely on a lithium-ion-like Zn$^{2+}$-shuttle, which enables higher roundtrip…

Substitutions of the zirconium and tin ions along with the indium-niobium and iron-niobium complexes for titanium in the barium modified NBT solid solutions impact the formation of phases in the process of the solid state synthesis and the…

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…

The research on hydrogen-rich ternary compounds attract tremendous attention for it paves new route to room-temperature superconductivity at lower pressures. Here, we study the crystal structures, electronic structures, and superconducting…

The present study aims to detect helium-3 in nickel-based metal nano-composites doped with zirconia, which exhibited anomalous heat generation when exposed to hydrogen gas at approximately 450{\deg}C. Two complementary analytical techniques…

Coordination engineering was employed to optimize the coordination environment of the Zr atom anchored on the porphyrins (PP). Five promising ZrPP-A candidates as electrocatalysts for nitrogen reduction reaction (NRR) were identified…

The 4d-transition-metals carbides (ZrC, NbC) and nitrides (ZrN, NbN) in the rocksalt structure, as well as their ternary alloys, have been recently studied by means of a first-principles full potential linearized augmented plane waves…

We present a stability analysis of the 2D t-t' Hubbard model on a square lattice for various values of the next-nearest-neighbor hopping t' and electron concentration. Using the free energy expression, derived by means of the flow equations…

The paper presents the first-principle calculation of the electron-phonon coupling and the temperature dependence of the intrinsic electrical resistivity of the zirconium-hydrogen system with various hydrogen concentrations. The nature of…

High resolution spectra of 34 halo population dwarf and subgiant stars have been obtained with VLT/UVES and used to derive sulphur abundances from the 8694.0, 8694.6 A and 9212.9, 9237.5 A SI lines. In addition, iron abundances have been…

Using the accurate first-principle method within density-functional theory, we systematically study CrSb in the zincblende (zb) structure. The zb CrSb is predicted of robust half-metallic ferromagnetism (HMFM) with a magnetic moment of…

While lean Mg-Zn-Ca alloys are promising materials for temporary implants, questions remain on the impact of Zn and Ca. In this context, the precipitation in Mg-1.5Zn-0.25Ca (ZX20, in wt.%) was investigated upon linear heating from about…

In this study, abundances of the neutron-capture elements Rb, Sr, and Zr are derived, for the first time, in a sample of nearby M dwarfs. We focus on stars in the metallicity range -0.5<[Fe/H]<+0.3, an interval poorly explored for Rb…

High-entropy oxides (HEOs) offer a unique platform for exploring the thermodynamic interaction between configurational entropy and enthalpy in stabilizing complex solid solutions. In this study, a series of rock-salt structured oxides with…

TiFe intermetallic compound has been extensively studied, owing to its low cost, good volumetric hydrogen density, and easy tailoring of hydrogenation thermodynamics by elemental substitution. All these positive aspects make this material…

We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…

The intermetallic compound ZrCo and its hydrides are important materials for their use in hydrogen isotope storage. The dynamical, thermodynamic and elastic properties of ZrCo and its hydrides ZrCoX3 (X= H, D and T) are reported. While the…

Polycrystalline samples of Sr2Mn2CuAs2O2, Sr2Mn3As2O2, and Sr2Zn2MnAs2O2 were synthesized. Their temperature- and applied magnetic field-dependent structural, transport, thermal, and magnetic properties were characterized by means of x-ray…