相关论文: Atomistic Potentials for Palladium-Silver Hydrides
We designed and investigated a series of ternary hydride compounds MXH$_{12}$ crystallizing in the cubic $Pm\overline{3}m$ structure as potential rare-earth and alkaline-earth superconductors. First-principles calculations were performed on…
In bilayer systems electron-hole (e-h) pairs with spatially separated components (i.e., with electrons in one layer and holes in the other) can be condensed to a superfluid state when the temperature is lowered. This article deals with the…
8K superconductivity was observed in the metal rich Li-Pd-B ternary system. Structural, microstructural, electrical and magnetic investigations for various compositions proved that Li2Pd3B compound, which has a cubic structure composed of…
Beginning from the semiclassical Hamiltonian, the Fermi pressure and Bohm potential for the quantum hydrodynamics application (QHD) at finite temperature are consistently derived in the framework of the local density approximation with the…
A generalization of scalar electrodynamics called fluid electrodynamics is presented. In this theory a fluid replaces the Higgs scalar field. Fluid electrodynamics might have application to the theory of low temperature Helium superfluids,…
In this paper we derive an equation of state for liquid cesium based on a suggested potential function in accord to the characteristics large attraction and soft repulsion at the asymptotes of interaction potentials. By considering the…
We examine the molecular-atomic transition in liquid hydrogen as it relates to metallization. Pair potentials are obtained from first principles molecular dynamics and compared with potentials derived from quadratic response. The results…
Despite high interest in compact and safe storage of hydrogen in the solid-state hydride form, the design of alloys that can reversibly and quickly store hydrogen at room temperature under pressures close to atmospheric pressure is a…
The static and dynamic properties of the alkaline-earth atoms in their metastable state are computed in a configuration interaction approach with a semi-empirical model potential for the core. Among the properties determined are the scalar…
Silane (SiH4) is found to (partially) decompose at pressures above 50 GPa at room temperature into pure Si and H2. The released hydrogen reacts with surrounding metals in the diamond anvil cell to form metal hydrides. A formation of rhenium…
We combine energy-stable and port-Hamiltonian (pH) systems to obtain energy-stable port-Hamiltonian (espH) systems. The idea is to extend the known energy-stable systems with an input-output port, which results in a pH formulation. One…
The integrity of irradiated zirconium based nuclear fuel cladding is related to the precipitation of hydrides which is closely connected with the solubility of hydrogen. A review on the development of measurement technologies is given and…
In this paper, using a standard quantum chemistry approach based on pseudopotentials for atomic core representation, Gaussian basis sets, and effective core polarization potentials, we investigate the electronic properties of the MgH$^+$…
We develop a new approach to determining LJ-EAM potentials for alloys and use these to determine the solid-liquid phase diagrams for binary metallic alloys using Kofke's Gibbs-Duhem integration technique combined with semigrand canonical…
Motivated by recent discovery of yttrium-based high-temperature ternary superconducting hydrides (e.g., CaYH$_{12}$, LaYH$_{12}$, and ScYH$_{6}$), we have employed evolutionary algorithm and first-principles calculations to comprehensively…
Topological insulators are states of matter distinguished by the presence of symmetry protected metallic boundary states. These edge modes have been characterised in terms of transport and spectroscopic measurements, but a thermodynamic…
In the last five years a large number of new high-temperature superconductors have been predicted and experimentally discovered among hydrogen-rich crystals, at pressures which are way too high to meet any practical application. In this…
A recent area of interest in thermal applications has been nanofluids, with extensive research conducted in the field, and numerous publications expounding on new results coming to the fore. The properties of such fluids depend on their…
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…
Hydrogen is key in reducing greenhouse gas emissions in materials production. At the same time, it significantly affects mechanical properties, often causing unwanted embrittlement. However, rather than solely addressing these…