相关论文: Superionic hydrogen in Earth's deep interior
Hydrogen in its metallic form is the most common material in our solar system, found under the extreme pressure and temperature conditions found in giant planets. Such conditions are inaccessible to experiment and consequently, theoretical…
The internal structures of Uranus and Neptune remain unknown. In addition, sub-Neptunes are now thought to be the most common type of exoplanets. Understanding the physical processes that govern the interiors of such planets is therefore…
Earth's water, intrinsic oxidation state, and metal core density are fundamental chemical features of our planet. Studies of exoplanets provide a useful context for elucidating the source of these chemical traits. Planet formation and…
Recent claims of biosignature gases in sub-Neptune atmospheres have renewed interest in water-rich sub-Neptunes with surface oceans, often referred to as Hycean planets. These planets are hypothesized to form beyond the snow line, accreting…
Supersolid is a mysterious and puzzling state of matter whose possible existence has stirred a vigorous debate among physicists for over 60 years. Its elusive nature stems from the coexistence of two seemingly contradicting properties,…
Recently, the hydrogen adsorption and diffusion on the CeO2 (111) surface have been a vividly discussed topic because of its outstanding catalytic activity and selectivity in hydrogenation reactions. However, for the strongly reduced CeO2…
Hydrogen incorporation in native surface oxides of metal alloys often controls the onset of metal hydriding, with implications for materials corrosion and hydrogen storage. A key representative example is titania, which forms as a…
Oxyhydroxide minerals like FeOOH have been a research focus in geology for studying the Earth interior, and also in chemistry for studying oxygen electrocatalysis activity. In this paper we provide first-principles evidence of a new class…
High-pressure metal superhydrides have attracted intense scientific interest due to their remarkable superconducting properties. While superconductivity is known to be sensitive to material composition, compositional variability is often…
We consider the superstructures, which can be formed in spinels containing on B-sites the transition-metal ions with partially filled t2g levels. We show that, when such systems are close to itinerant state (e.g. have an insulator-metal…
The computational and experimental exploration of the phase diagrams of binary hydrides under high pressure has uncovered phases with novel stoichiometries and structures, some which are superconducting at quite high temperatures. Herein we…
Understanding the planetary envelope composition of sub-Neptune-type exoplanets is challenging due to the inherent degeneracy in their interior composition scenarios. Particularly, the planetary envelope's H2O/H2 ratio, which can also be…
Many planets in the solar system and across the galaxy have hydrogen-rich atmospheres overlying more heavy element-rich interiors with which they interact for billions of years. Atmosphere-interior interactions are thus crucial to…
Following long-standing predictions associated with hydrogen, high-temperature superconductivity has recently been observed in several hydride-based materials. Nevertheless, these high-$T_c$ phases only exist at extremely high pressures,…
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…
Water is the main component of interstellar ice mantles, is abundant in the solar system and is a crucial ingredient for life. The formation of this molecule in the interstellar medium cannot be explained by gas-phase chemistry only and its…
Hydrogen sulfide (H2S) is a prototype molecular system and a sister molecule of water. The phase diagram of solid H2S at high pressures remains largely unexplored arising from the challenges in dealing with the looser S-H bond and larger…
Exotic states of topological materials are challenging or impossible to create under ambient conditions.1-4 Moreover, it is unclear whether topological superconductivity, as a critical element for topological quantum computing, exists in…
Helium and rare gases (RG: Ne, Ar, Kr, Xe) are typically considered chemically inert, yet under the extreme pressures of planetary interiors they may form compounds with unexpected properties. Using crystal structure prediction and…
Room temperature superconductivity is a dream that mankind has been chasing for a century. In recent years, the synthesis of H3S, LaH10 and C-S-H system has gradually made this dream a reality. But the extreme pressures required for the…