相关论文: Lithium Subhydrides Under Pressure and their Super…
We report measurements of the electrical conductivity of a liquid alkali metal - lithium - at pressures up to 1.8 Mbar and fourfold compression, achieved through shock compression experiments. We find that the results are consistent with a…
The synthesis of the high temperature superconductor LaH$_{10}$ requires pressures in excess of 100 GPa, wherein it adopts a face-centered cubic structure. Upon decompression, this structure undergoes a distortion which still supports…
Jellium model achieved great success in predicting stable clusters with closed electronic shells and zero spin. In order to explain the stability of open shell clusters, it is necessary to consider the case of non-degenerate energy levels.…
Silicon anodes offer high energy densities for next-generation lithium-ion batteries; however, their application is limited by severe volume expansion during cycling. Making silicon porous or nanostructured mitigates this expansion but…
Climate change motivates the search for non-carbon-emitting energy generation and storage solutions. Metal hydrides show promising characteristics for this purpose. They can be further stabilized by tailoring the negative pressure of…
First-principles density-functional-theory calculations show that compression of alkali metals stabilizes open structures with localized interstitial electrons which may exhibit a Stoner-type instability towards ferromagnetism. We find…
The recent discovery of H3S and LaH10 superconductors with record high superconducting transition temperatures, Tc, at high pressure, has fueled the search for room-temperature superconductivity in the compressed superhydrides. Here we…
The dependence of the superconducting transition temperature T_{c} on nearly hydrostatic pressure has been determined to 67 GPa in an ac susceptibility measurement for a Li sample embedded in helium pressure medium. With increasing…
Atomic and electronic structures of Cu2H and CuH have been investigated by high pressure NMR spectroscopy, X-ray diffraction and ab-initio calculations. Metallic Cu2H was synthesized at a pressure of 40 GPa, and semi-metallic CuH at 90 GPa,…
Recently a big number of works devoted to search for new hydrides with record high-temperature superconductivity and at the same time the successful synthesis of potential high-TC superconducting FeH5 was reported. We present a systematic…
Helium (He) is the most inert noble gas at ambient conditions. It adopts a hexagonal close packed structure (P63/mmc) and remains in the insulating phase up to 32 TPa. In contrast, lithium (Li) is one of the most reactive metals at zero…
The use of high pressure to realize superconductivity in the vicinity of room temperature has a long history, much of it focused on achieving this in hydrogen rich materials. This paper provides a brief overview of the work presented at…
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…
The electron and phonon spectra, as well as the density of electron and phonon states of the stable orthorhombic structure of hydrogen sulfide (SH2) at pressures 100-180 GPa have been calculated. It is found that the set of parallel planes…
The stability of MgH$_2$ has been studied up to 20~GPa using density-functional total-energy calculations. At ambient pressure $\alpha$-MgH${_2}$ takes a TiO$_2$-rutile-type structure. $\alpha$-MgH$_2$ is predicted to transform into…
New stable thorium decahydride $Fm\bar{3}m$-$ThH_{10}$, a record high-temperature superconductor with $T_C$ up to 241 K ($-32^{\circ}C$), critical field $H_C$ up to 71T and superconducting gap ${\Delta_0}$ = 52 meV at 80-100 GPa was…
We report the synthesis and characterization of (La0.9Y0.1)H10 superhydrides exhibiting coexisting cubic Fm-3m and hexagonal P63/mmc clathrate phases observed over the pressure range from 168 GPa down to 136 GPa. Using synchrotron-based…
We have mapped the molecular-atomic transition in liquid hydrogen using first principles molecular dynamics. We predict that a molecular phase with short-range orientational order exists at pressures above 100 GPa. The presence of this…
The flourishing rare earth superhydrides are a class of recently discovered materials that possess near-room-temperature superconductivity at high pressures, opening a new era of superconductivity research at high pressures. Among these…
We theoretically give an infinite number of metastable crystal structures for the superconducting sulfur hydride H$_{x}$S under pressure. It has been thought that theoretically predicted structures of H$_{2}$S and H$_{3}$S exhibit low and…