Related papers: Atomistic Potentials for Palladium-Silver Hydrides
Atomistic calculations were carried out to investigate the mechanical properties of Pd crystals as a combined function of structural defects, hydrogen concentration and high temperature. These factors are found to individually induce…
Metallic hydrogen, existing in remarkably extreme environments, was predicted to exhibit long-sought room-temperature superconductivity. Although the superconductivity of metallic hydrogen has not been confirmed experimentally,…
Atomistic simulations of liquid alloys face the challenge of correctly modeling basic thermodynamic properties. In this work we present an interatomic potential for the Li-Pb system, as well as a study of physical properties of Li-Pb…
Solute-intercalation-induced phase separation creates spatial heterogeneities in host materials, a phenomenon ubiquitous in batteries, hydrogen storage, and other energy devices. Despite many efforts, probing intercalation processes at the…
Lanthanum, yttrium, and cerium hydrides are the three most well-known superconducting binary hydrides (La-H, Y-H, and Ce-H systems), which have gained great attention in both theoretical and experimental studies. Recent studies have shown…
Motivated by recent chemical attempts at assembling halogen-bridged transition-metal complexes within a nanotube, we model and characterize a platinum-halide triangular prism in terms of a Peierls-Hubbard Hamiltonian. Based on a…
The theoretical exploration of the phase diagrams of binary hydrides under pressure using \emph{ab initio} crystal structure prediction techniques coupled with first-principles calculations has led to the \emph{in silico} discovery of…
"Fluid polyamorphism" is the existence of different condensed amorphous states in a single-component fluid. It is either found or predicted, usually at extreme conditions, for a broad group of very different substances, including helium,…
We exhaustively search quaternary metal hydrides based on the (13-2-1) and (13-3-1) structures that are the two of the putative densest ternary sphere packings in cubic systems [R. Koshoji \textit{et al.}, Phys. Rev. E \textbf{104}, 024101…
Noble metals adopt close-packed structures at ambient pressure and rarely undergo structural transformation at high pressures. Platinum (Pt), in particular, is normally considered to be unreactive and is therefore not expected to form…
We present a second-nearest-neighbor Modified Embedded Atom Method (2NN--MEAM) potential for Scandium (Sc) and Aluminum-Scandium (Al--Sc) alloys that unifies cohesive, thermodynamic, and solidification behavior within a single transferable…
The only known compound of sodium and hydrogen is archetypal ionic NaH. Application of high pressure is known to promote states with higher atomic coordination, but extensive searches for polyhydrides with unusual stoichiometry remain…
The current energy transition imposes a rapid implementation of energy storage systems with high energy density and eminent regeneration and cycling efficiency. Metal hydrides are potential candidates for generalized energy storage, when…
Hydrogen in metals is a significant research area with far-reaching implications, encompassing diverse fields such as hydrogen storage, metal-insulator transitions, and the recently emerging phenomenon of room-temperature ($\textit{$T_C$}$)…
We report a comprehensive study of aqueous halide adsorption on nanoparticles of gold and palladium that addresses several limitations hampering the use of atomistic modeling as a tool for understanding and improving wet-chemical synthesis…
The search for high-temperature superconductors in hydrides under high pressure has always been a research hotspot. Hydrogen-based superconductors offer an avenue to achieve the long-sought goal of superconductivity at room temperature. We…
The pair- and three-proton interaction potentials for metal-phase hydrogen are calculated. Irreducible three-proton interactions are shown to be essential in the development of the metal hydrogen structure. Possible manifestations of the…
Electrochemistry experiments have established that the capacitance of electrode-electrolyte interfaces is much larger for good metals such as gold and platinum than for carbon-based materials. Despite the development of elaborate electrode…
Equilibrium properties of hydrogen-helium mixtures under thermodynamic conditions found in the interior of giant gas planets are studied by means of density functional theory molecular dynamics simulations. Special emphasis is placed on the…
Binary uranium hydrides, UHx (x = 1, 2, 3, 5, 6, 7, 8), with different crystal symmetries are potentially interesting compounds for high-Tc superconductivity and as hydrogen storage systems. In this work we have explored the structural,…