相关论文: High-$T_c$ ternary metal hydrides, YKH$_{12}$ and …

We designed and investigated a series of ternary hydride compounds MXH$_{12}$ crystallizing in the cubic $Pm\overline{3}m$ structure as potential rare-earth and alkaline-earth superconductors. First-principles calculations were performed on…

Ternary hydrides are considered as the ideal candidates with high critical temperature (Tc) stabilized at submegabar pressure, evidenced by the recent discoveries in LaBeH8 (110 K at 80 GPa) and LaB2H8 (106 K at 90 GPa). Here, we…

Hydrogen-rich materials are the most promising candidates for high-temperature conventional superconductors under ambient pressure. Multinary hydrides have abundant structural configurations and are more promising to find high-temperature…

We survey the landscape of binary hydrides across the entire periodic table from 10 to 500 GPa using a crystal structure prediction method. Building a critical temperature ($T_c$) model, with inputs arising from density of states…

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…

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…

In the last five years a large number of new high-temperature superconductors have been predicted and experimentally discovered among hydrogen-rich crystals, at pressures which are way too high to meet any practical application. In this…

The study of superconductivity in compressed hydrides is of great interest due to measurements of high critical temperatures (Tc) in the vicinity of room temperature, beginning with the observations of LaH10 at 170-190 GPa. However, the…

The recent high-pressure experimental discovery of superconductivity in (La,Y)H$_{10}$, (La,Ce)H$_{9}$, (La,Ce)H$_{10}$, (Y,Ce)H$_{9}$, and (La,Nd)H$_{10}$ shows that the ternary rare-earth clathrate hydride can be promising candidate for…

The 2014-2015 prediction, discovery, and confirmation of record high temperature superconductivity above 200K in H$_3$S, followed by the 2018 extension to superconductivity in the 250-280K range in lanthanum hydride, marks a new era in the…

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…

Motivated by the recent discovery of near-room temperature superconductivity in high-pressure superhydrides, we investigate from first-principles the high-pressure superconducting phase diagram of the ternary Ca-B-H system, using ab-initio…

Compressed hydrogen-rich compounds have received extensive attention as appealing contenders for superconductors, and further challenges are maintaining the stability and superconductivity of hydrides at lower pressures. In this work, we…

A high-throughput screening using density functional calculations is performed to search for stable boride superconductors from the existing materials database. The workflow employs the fast frozen phonon method as the descriptor to…

In 2006, a novel cobalt-based superalloy was discovered [1] with mechanical properties better than some conventional nickel-based superalloys. As with conventional superalloys, its high performance arises from the precipitate-hardening…

We report the computational investigation of a series of ternary X$_4$Y$_2$Z and X$_5$Y$_2$Z$_2$ compounds with X={Mg, Ca, Sr, Ba}, Y={P, As, Sb, Bi}, and Z={S, Se, Te}. The compositions for these materials were predicted through a search…

Superconductivity has been the focus of enormous research effort since its discovery more than a century ago. Yet, some features of this unique phenomenon remain poorly understood; prime among these is the connection between…

Predicting high temperature superconductors has long been a great challenge. A major difficulty is how to predict the transition temperature Tc of superconductors. Recently, progress in material informatics has led to a number of machine…

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…

Superconductor research has traditionally depended on experiments and theoretical approaches. However, the rapid advancement of data-driven methods and machine learning (ML) has opened avenues for accelerating superconductor discovery.…