Related papers: Superionic State Discovered in Ternary Hypervalent…
Over the past decade, a combination of crystal structure prediction techniques and experimental synthetic work has thoroughly explored the phase diagrams of binary hydrides under pressure. The fruitfulness of this dual approach is…
Earth's inner core (IC) serves as a reservoir for volatile elements, which significantly affects its behavior and properties. Recent studies suggest that superionicity can be observed in ice and iron hydrides under high-pressure and…
A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identified three new thermodynamically stable materials…
We employed a machine-learning assisted approach to search for superconducting hydrides under ambient pressure within an extensive dataset comprising over 150 000 compounds. Our investigation yielded around 50 systems with transition…
Recently, electrides have received increasing attention due to their multifunctional properties as superconducting, catalytic, insulating, and electrode materials, with potential to offer other performance and possess novel physical states.…
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…
Silane (SiH4) is found to (partially) decompose at pressures above 50 GPa at room temperature into pure Si and H2. The released hydrogen reacts with surrounding metals in the diamond anvil cell to form metal hydrides. A formation of rhenium…
The properties and stability of hydrous phases are key to unraveling the mysteries of the water cycle in Earth's interior. Under the deep lower mantle conditions, hydrous phases transition into a superionic state. However, the influence of…
Helium is the second most abundant element in the universe, and together with silica, they are major components of giant planets. Exploring the reactivity and state of helium and silica under high pressure is of fundamental importance for…
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…
The chemical behavior of water under extreme pressures and temperatures lies at the heart of processes shaping planetary interiors, influences the deep carbon cycle, and underpins innovative high-temperature, high-pressure synthesis of…
The superionic state is a phase of matter in which liquid-like ionic mobility coexists with a solid crystalline lattice. Recently identified in Earth's inner core (IC), this state has attracted considerable attention for its unique kinetic…
Binary hydrides formed by the pnictogens of phosphorus, arsenic and antimony are studied at high pressures using first principles methods. Stable structures are predicted and their electronic, vibrational and superconducting properties are…
Superionic ice, where water molecules dissociate into a lattice of oxygen ions and a rapidly diffusing 'gas' of protons, represents an exotic state of matter with broad implications for planetary interiors and energy applications. Recently,…
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…
High pressure structures, phase diagram and superconductivity of polonium hydrides have been systematically investigated through the first-principles calculations based on the density functional theory. With the increasing pressure, several…
The discoveries of high-temperature superconductivity in H3S and LaH10 have excited the search for superconductivity in compressed hydrides. In contrast to rapidly expanding theoretical studies, high-pressure experiments on hydride…
Water and hydrogen at high pressure make up a substantial fraction of the interiors of giant planets. Using ab initio random structure search methods we investigate the ground-state crystal structures of water, hydrogen, and hydrogen-oxygen…
Ternary or more complex hydrogen-rich hydrides are the main hope of reaching room-temperature superconductivity at high pressures. Their chemical space is vast and its exploration is challenging. Here we report the investigation of the…
Studies on polyhydrides are attracting growing attentions recently due to their potential high temperature superconductivity (SC). We here report the discovery of SC in hafnium polyhydrides at high pressures. The hafnium superhydrides are…