相关论文: Helium-iron compounds at terapascal pressures
Most of the molecules detected thus far in exoplanet atmospheres, such as water and CO, are present for a large range of pressures and temperatures. In contrast, metal hydrides exist in much more specific regimes of parameter space, and so…
White dwarf stars composed of carbon, oxygen or heavier elements are expected to crystallize as they cool down below certain temperatures. Yet, simple arguments suggest that the helium white dwarf cores may not solidify, mostly because of…
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.…
This article provides an overview of how models of giant planet interiors are constructed. We review measurements from past space missions that provide constraints for the interior structure of Jupiter. We discuss typical three-layer…
The phase diagram of ice is studied by a quasi-harmonic approximation. The free energy of all experimentally known ice phases has been calculated with the flexible q-TIP4P/F model of water. The only exception is the high pressure ice X, in…
Gas hydrates are considered fundamental building blocks of giant icy planets like Neptune and similar exoplanets. The existence of these materials in the interiors of giant icy planets, which are subject to high pressures and temperatures,…
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…
We study the question about existence i.e. stability with respect to dissociation of the spin-quartet, permutation- and reflection-symmetric ${}^4(-3)^+_g$ ($S_z=-3/2, M=-3$) state of the $(\alpha\alpha e e e)$ Coulomb system: the ${\rm…
Hydrogen-rich hydrides attract great attention due to recent theoretical (1) and then experimental discovery of record high-temperature superconductivity in H3S (Tc = 203 K at 155 GPa (2)). Here we search for stable uranium hydrides at…
Thermal conductivity of the most abundant element in the planetary core, Iron (Fe) is measured up to Earth's outer core pressure $\sim 120$ GPa. The measurements are carried out using the laser heated diamond anvil cell facility, where the…
Recent observations and theoretical investigations of neutron stars indicate that their atmospheres consist not of hydrogen or iron but possibly other elements such as helium. We calculate the ionization and dissociation equilibrium of…
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…
Tellurium (Te) is one of the p-orbital chalcogens, which shows attractive physical properties at ambient pressure. Here, we systematically investigate both structural and electronic evolution of Te single crystal under high pressure up to…
We study the phase equilibrium between liquid water and ice Ih modeled by the TIP4P/Ice interatomic potential using enhanced sampling molecular dynamics simulations. Our approach is based on the calculation of ice Ih-liquid free energy…
In explaining the relative metal abundances observed in galaxy groups and clusters, it is generally assumed that all metals created by supernovae are present either in visible stars or the hot gas. We discuss here the possibility that some…
We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…
The addition of alloying elements plays an essential role in helium (He) behaviours produced by transmutation in metal alloys. Effects of solutes (Ni, Cr, Ti, P, Si, C) on the behaviours of He and He-He pair in face-centred cube (fcc) iron…
It is shown that the non-relativistic ground state energy of helium-like and lithium-like ions with static nuclei can be interpolated in full physics range of nuclear charges $Z$ with accuracy of not less than 6 decimal digits (d.d.) or 7-8…
It has been suggested that hydrogen may metallise at lower pressures if it is ``precompressed''. Here we introduce a search strategy for predicting high-pressure structures and apply it to silane using first-principles electronic structure…
High-pressure polyhydrides are leading contenders for room temperature superconductivity. The next frontier lies in stabilizing them at ambient pressure, which would allow their practical applications. In this first-principles computational…