相关论文: Atomistic Potentials for Palladium-Silver Hydrides
A series of electronic and structural transitions are predicted in molten lithium from first principles. A new phase with tetrahedral local order characteristic of $sp^3$ bonded materials and poor electrical conductivity is found at…
Stability conditions of magnetized plasma flows are obtained by exploiting the Hamiltonian structure of the magnetohydrodynamics (MHD) equations and, in particular, by using three kinds of energy principles. First, the Lagrangian variable…
In this study used is an approach based on measurements of the total energy distribution (TED) of field emitted electrons in order to examine the properties of Pd (133) from the aspect of both hydrogen adsorption and surface hydrides…
The pairing in a system of electrons and holes in two spatially separated parallel planes is studied in the case of electron-hole asymmetry caused by the difference in the carriers masses and their chemical potentials. It is found that the…
The hybrid form is a combination of the Rydberg potential and the London inverse-sixth-power energy. It is accurate at all relevant distance scales and simple enough for use in all-atom simulations of biomolecules. One may compute the…
This article presents a phenomenological dynamic phase transition theory -- modeling and analysis -- for liquid helium-3. We derived two new models, for liquid helium-3 with or without applied field, by introducing three wave functions and…
Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformations remains difficult. We present error metrics and…
Metal superhydrides, known for their high hydrogen content and polyhedral hydrogen cages, are promising candidates for high-temperature superconductivity. Recent research has emphasized "chemical pre-compression," enabling hydrogen…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
We calculate the thermodynamic potential of bubbles of hadrons embedded in quark-gluon plasma, and of droplets of quark-gluon plasma embedded in hadron phase. This is a generalization of our previous results to the case of non-zero chemical…
Intermetallic compounds are key materials for energy transition as they form reversible hydrides that can be used for solid state hydrogen storage or as anodes in batteries. ABy compounds (A = Rare Earth (RE); B = transition metal; 2 < y <…
With the motivation of discovering high-temperature superconductors, evolutionary algorithm is employed to search for all stable compounds in the Sn-H system. In addition to the traditional SnH$_4$, new hydrides SnH$_8$, SnH$_{12}$ and…
Gold-silica hybrids are appealing in different fields of applications like catalysis, sensors, drug delivery, and biotechnology. In most cases, the morphology and distribution of the hetero-units play significant roles in their functional…
Exploring high-temperature superconducting (high-$T_c$) material at ambient pressure holds immense significance for physics, chemistry, and materials science. In this study, we perform a high-throughput screening of strong electron-phonon…
We have studied the fundamental process of hydrogen binding at interstitial, vacancy and grain boundary (GB) in palladium crystals using Density-Functional Theory. It showed that hydrogen prefers to occupy the octahedral interstitial site…
It has been suggested that hydrogen may metallise at lower pressures if it is ``precompressed''. Here we introduce a search strategy for predicting high-pressure structures and apply it to silane using first-principles electronic structure…
The extension of the first-principles generalized pseudopotential theory (GPT) to transition-metal (TM) aluminides produces pair and many-body interactions that allow efficient calculations of total energies. In aluminum-rich systems…
Hybrid electrolyte materials comprising polymer-ionic salt matrixes embedded with garnet particles constitute a promising class of materials for the realization of all-solid-state batteries. In addition to providing solutions to the safety…
Controlling the formation and stoichiometric content of desired phases of materials has become a central interest for the study of a variety of fields, notably high temperature superconductivity under extreme pressures. The further…
Precipitation hardening, which relies on a high density of intermetallic precipitates, is a commonly utilized technique for strengthening structural alloys. Structural alloys are commonly strengthened through a high density of small size…