相关论文: Helium-iron compounds at terapascal pressures

The formation of the giant planets in our solar system, and likely a majority of giant exoplanets, is commonly explained by the accretion of nebular hydrogen and helium onto a large core of terrestrial-like composition. The fate of this…

We study the thermodynamics of helium at densities relevant for white dwarf physics. We find evidence that, as the temperature is increased, there is first a first order transition between two superconducting phases followed by a second…

Evolutionary algorithms and the particle swarm optimization method have been used to predict stable and metastable high hydrides of iron between 150-300 GPa that have not been discussed in previous studies. Cmca FeH5, Pmma FeH6 and P2/c…

A concentration-saturated helium mixture at the melting pressure consists of two liquid phases and one or two solid phases. The equilibrium system is univariant, whose properties depend uniquely on temperature. Four coexisting phases can…

Evolutionary searches were employed to predict the most stable structures of perovskites with helium atoms on their A-sites up to pressures of 10 GPa. The thermodynamics associated with helium intercalation into [CaZr]F6, structure that…

The crystal structure of iron in the Earth's inner core remains debated. Most recent experiments suggest a hexagonal-close-packed (hcp) phase. In simulations, it has been generally agreed that the hcp-Fe is stable at inner core pressures…

The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…

We investigate the pressure-temperature ($p$-$T$) phase diagram of elemental lithium (Li) up to multiterapascal (TPa) pressures using ab-initio random structure search (AIRSS) and density functional theory (DFT). At zero temperature, beyond…

We investigate the ionization and the opacity of warm, dense helium under conditions found in the atmospheres of cool white dwarf stars. Our particular interest is in densities up to $\rm 3 g/cm^{3}$ and temperatures from 1000K to 10000K.…

Extreme pressures and temperatures are known to drastically affect the chemistry of iron oxides resulting in numerous compounds forming homologous series $n$FeO$\cdot m$Fe$_2$O$_3$ and the appearance of FeO$_2$. Here, based on the results…

We present Gibbs free-energy phase diagrams for compressed iron within a pressure range of 20 to 300 GPa and electronic temperature up to 3 eV obtained using finite-temperature density functional and density functional perturbation…

The properties of hydrogen-helium mixtures at high pressure are crucial to address important questions about the interior of Giant planets e.g. whether Jupiter has a rocky core and did it emerge via core accretion? Using path integral Monte…

High entropy alloys (HEAs) are multicomponent compounds whose high configurational entropy allows them to solidify into a single phase, with a simple crystal lattice structure. Some HEA's exhibit desirable properties, such as high specific…

Mg$_2$IrH$_6$ is a metastable complex metal hydride with a predicted superconducting transition temperature as high as 170 K at ambient pressure. Following the synthesis of isomorphic, insulating Mg$_2$IrH$_5$ at low pressure,…

Iron represents the principal constituent of the Earth's core, but its high-pressure melting diagram remains ambiguous. Here we present a simple analytical approach to predict the melting properties of iron under deep-Earth conditions. In…

Noble gases are accreted to the giant planets as part of the gas component of the planet-forming disk. While heavier noble gases can separate from the evolution of the hydrogen-rich gas, helium is thought to remain at the protosolar H/He…

Solidification as a first order phase transition is described in the Landau theory by the same equation as tricritical phenomena. Here, the solidification or melting temperature against pressure curve is modelled to end at a tricritical…

There has been a long debate on the stable phase of iron under the Earth's inner core conditions. Because of the solid-liquid coexistence at the inner core boundary, the thermodynamic stability of solid phases directly relates to their…

Using first-principles variable-composition evolutionary methodology, we explored the high-pressure structures of beryllium hydrides between 0 and 400 GPa. We found that BeH$_2$ remains the only stable compound in this pressure range. The…

Aims. A model of heliosheath density and energy spectra of alpha-particles and He+ ions carried by the solar wind is developed. Neutralization of heliosheath He+ ions, mainly by charge exchange (CX) with neutral interstellar H and He atoms,…