相关论文: Bulk Aluminum at High Pressure: A First-Principles…
The objective of this work is to define the parameters of the three-term equation of state for uranium and plutonium, appropriate for conditions in which these materials are subjected to strong shock compressions, as in cylindrical and…
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…
Re-entrant melting (in which a substance's melting point starts to decrease beyond a certain pressure) is believed to be an unusual phenomenon. Among the elements, it has so far only been observed in a very limited number of species, e.g.,…
The interplay between electron correlation and nuclear quantum effects makes our understanding of elemental hydrogen a formidable challenge. Here, we present the phase diagram of hydrogen and deuterium at low temperatures and high-pressure…
An overview of the behavior of materials at high pressure is presented, starting from the effects on single atoms driving electronic transitions and changes in periodic trends. A range of high-pressure-induced phenomena in the solid state…
The work describes the properties of the high-pressure superconducting state in phosphor: $p\in\{20, 30, 40, 70\}$ GPa. The calculations were performed in the framework of the Eliashberg formalism, which is the natural generalization of the…
We investigate via quantum molecular-dynamics simulations the thermophysical properties of shocked liquid ammonia up to the pressure 1.3 TPa and temperature 120000 K. The principal Hugoniot is predicted from wide-range equation of state,…
In studying solidification process by simulations on the atomic scale, the modeling of crystal nucleation or amorphisation requires the construction of interatomic interactions that are able to reproduce the properties of both the solid and…
Recent experiments [Schaeffer 2015] have shown that lithium presents an extremely anomalous isotope effect in the 15-25 GPa pressure range. In this article we have calculated the anharmonic phonon dispersion of $\mathrm{^7Li}$ and…
A study of high pressure solid Te was carried out at room temperature using Raman spectroscopy and Density Functional Theory (DFT) calculations. The analysis of the P-dependence of the experi- mental phonon spectrum reveals the occurrence…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
High pressure electrical resistivity and x-ray diffraction experiments have been performed on Fe single crystals. The crystallographic investigation provides direct evidence that in the martensitic $bcc \rightarrow hcp$ transition at 14 GPa…
Using density functional theory molecular dynamics simulations, we predict shock Hugoniot curves of precompressed methane up to 75000 K for initial densities ranging from 0.35 to 0.70 g/cc. At 4000 K, we observe the transformation into a…
The high-pressure melting diagram of iron is a vital ingredient for the geodynamic modeling of planetary interiors. Nonetheless, available data for molten iron show an alarming discrepancy. Herein, we propose an efficient one-phase approach…
The paper determines the thermodynamic parameters of the superconducting state in the metallic atomic hydrogen under the pressure at $1$ TPa, $1.5$ TPa, and $2.5$ TPa. The calculations were conducted in the framework of the Eliashberg…
First-principles simulations have been performed to investigate the phase stability of tantalum metal under high pressure and high temperature (HPHT). We searched its low-energy structures globally using our developed multi-algorithm…
We present a first-principles study of pre-equilibrium stopping power and projectile charge capture in thin aluminum sheets irradiated by 6 - 60 keV protons. Our time-dependent density functional theory calculations reveal enhanced stopping…
We use first principles molecular dynamics simulations coupled to the thermodynamic integration method to study the hcp-bcc transition and melting of beryllium up to a pressure of 1600~GPa. We derive the melting line by equating solid and…
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…
In an experiment in a diamond anvil cell utilizing helium pressure medium, yttrium metal displays a superconducting transition temperature which increases monotonically from Tc ? 3.5 K at 30 GPa to 17 K at 89.3 GPa, one of the highest…