相关论文: Tunable Hydrogen Storage in Magnesium - Transition…
A novel aluminium rich alloy for hydrogen storage has been discovered, ScAl0.8Mg0.2, which has superior properties regarding hydrogen storage capacity, kinetics and stability towards air oxidation in comparison to hydrogen absorption in…
Thermodynamics and kinetics of Li, Na, and Mg storage in Ge is studied ab initio. The most stable configurations can consist of tetrahedral, substitutional, or a combination of the two types of sites. In the dilute limit, Li, Na prefer…
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…
Hydrogen-rich compounds have been extensively studied both theoretically and experimentally in the quest for novel high-temperature superconductors. Reports on sulfur-hydride attaining metallicity under pressure and exhibiting…
The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure…
The primary purpose of this paper is to stimulate theoretical predictions of how to retain metastably hydrogenous materials made at high pressure P on release to ambient. Ultracondensed metallic hydrogen has been made at 140 GPa at finite…
Growth of carbon substituted magnesium diboride Mg(B1-xCx)2 single crystals with 0<x<0.15 is reported and the structural, transport, and magnetization data are presented. The superconducting transition temperature decreases monotonically…
Hf substitution stabilizes the metastable body-centered cubic (bcc) $\alpha$-UH$3$ phase in uranium hydrides, enabling systematic measurements of its magnetic, thermodynamic, and transport properties. (UH$3$)${1-x}$Hf$x$ hydrides ($x =…
Here, we present a systematic first-principles study of hydrogen adsorption on pristine and Janus MX2 and MSSe monolayers (M = Ni, Pd, Pt; X = S, Se), combining density-functional theory (DFT) calculations with finite-temperature ab initio…
A new class of materials is developed that is a liquid with both high conductivity and magnetic susceptibility for magnetohydrodynamic (MHD) applications. We develop a general method for making such suspensions and demonstrate that various…
As titanium is a highly utilized metal for structural light-weighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Impurities, pressure, and temperature control the…
We proposed a new method for synthesis of metal polyhydrides via high-pressure thermal decomposition of corresponding amidoboranes in diamond anvil cells. Within this approach, we synthesized molecular semiconducting cesium ($\textit…
Transition metal dichalcogenides (TMDs) exist in various crystal structures with semiconducting, semi-metallic, and metallic properties. The dynamic control of these phases is of immediate interest for next generation electronics such as…
We report on structural, magnetic and transport properties of a new set of the high-pressuresynthesized compounds Mn$_{1-x}$Rh$x$Ge ($0 \leq x \leq 1$) with the chiral magnetic ordering. The magnetic and transport properties depend…
Hydrogen has been the essential element in the development of atomic and molecular physics1). Moving to the properties of dense hydrogen has appeared a good deal more complex than originally thought by Wigner and Hungtinton in their seminal…
Sorbent materials, such as graphene-based systems coated with Cr, are being investigated as potential hydrogen storage materials. Graphene, a 2D material with a high surface-to-volume ratio, has been employed. A comparison is conducted…
In this work, global search for crystal structures of ternary Mg-Sc-H hydrides (Mg$_x$Sc$_y$H$_z$) under high pressure ($100 \le P \le 200$ GPa) were performed using the evolutionary algorithm and first-principles calculations. Based on…
Ni-Mn-In magnetic shape-memory Heusler alloys exhibit generally a large thermal hysteresis at their first-order martensitic phase transition which hinder a technological application in magnetic refrigeration. By optimizing the Cu content in…
The appropriateness of including Hg among the transition metals has been debated for a long time. Although the synthesis of HgF$_{4}$ molecules in gas phase was reported before, the molecules show strong instabilities and dissociate.…
The study of materials behavior under extreme conditions is fundamental to science and modern technology. Fast ramp compression is a unique method for exploring materials behavior and phase transformations under extreme conditions. One…