Related papers: Atomistic Potentials for Palladium-Silver Hydrides
We develop a one-dimensional mathematical model for the loading process of hydrogen in a metal hydride tank. The model describes the evolution of the density and pressure of the hydrogen gas, the temperature of the tank, the averaged…
A few-degrees-of-freedom Hamiltonian model exhibiting one-directional long-term trends in energy exchange flows is introduced. The model includes a massive potential well - a container with one or few relatively light non-interacting…
In recent years, metal hydride research has become one of the driving forces of the high-pressure community, as it is believed to hold the key to superconductivity close to ambient temperature. While numerous novel metal hydride compounds…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
We present an ensemble machine-learning approach for composition-based, structure-agnostic screening of candidate superconductors among ternary hydrides under high pressure. Hydrogen-rich hydrides are known to exhibit high superconducting…
Hydrogen is a promising alternative energy carrier that can potentially facilitate the transition from fossil fuels to sources of clean energy because of its prominent advantages such as high energy density (142 MJ per kg), great variety of…
A multiphysics modeling approach for heat conduction in metal hydride powders is presented, including particle shape distribution, size distribution, granular packing structure, and effective thermal conductivity. A statistical geometric…
The review presents the results of theoretical and experimental studies of the structure, bonding between atoms, mechanical properties, thermal stability, and oxidation and corrosion resistance of films based on ternary transition metal…
The lanthanum-hydrogen system has attracted significant attention following the report of superconductivity in LaH10 at near-ambient temperatures and high pressures. Here, we present the results of our single-crystal X-ray diffraction…
Nanoscaling interstitial metal hydrides offers opportunities for hydrogenation applications by enhancing kinetics, increasing surface area, and allowing for tunable properties. The introduction of interfaces impacts hydrogen absorption…
Based on the many-body theory of metals in the third order of the perturbation expansion in electron-ion interaction pseudopotential, the potentials of pair and three-ion interactions are calculated in liquid lead, aluminium and beryllium…
Metal hydrogen exhibiting electron delocalization properties has been recognized as an important prospect for achieving controlled nuclear fusion, but the extreme pressure conditions required exceeding hundreds of GPa remain a daunting…
Fluid polyamorphism, the existence of multiple amorphous fluid states in a single-component system, has been observed or predicted in a variety of substances. A remarkable example of this phenomenon is the fluid-fluid phase transition in…
The enthalpy of mixing in the liquid phase is a thermodynamic property reflecting interactions between elements that is key to predict phase transformations. Widely used models exist to predict it, but they have never been systematically…
It is shown that electrostatic and diamagnetic forces can combine to give long lasting metastable bound dimers of macro and mesoscopically sized objects for a physically attainable material regime. This can be a large enough effect to…
The unusual structural stability of gold nanowires at large separations of gold atoms is explained from first-principles quantum mechanical calculations. We show that undetected light atoms, in particular hydrogen, stabilize the…
Future fusion nuclear reactors will produce sustainable energy form the fusion of deuterium and tritium. In order to do so, the reactors will need to produce their own tritium through the neutron bombardment of lithium. Such reaction will…
We replace the established aluminium gates for the formation of quantum dots in silicon with gates made from palladium. We study the morphology of both aluminium and palladium gates with transmission electron microscopy. The native…
By means of molecular dynamics simulations, we study the stationary points of the potential energy in a Lennard-Jones liquid, giving a purely geometric characterization of the energy landscape of the system. We find a linear relation…
The combination of nanodiamonds with plasmonic metal particles is being explored for synergic effects that can enhance biosensing and antibacterial treatments, energy harvesting, photocatalysis, and quantum centres. Here we systematically…