相关论文: The structure in warm dense carbon
Data from recent laser-shock experiments, density-functional theory (DFT) with molecular-dynamics (MD), and path-integral Monte Carlo (PIMC) simulations on carbon are compared with predictions from the neutral-pseudo-atom (NPA)+…
Room temperature angle-dispersive x-ray diffraction measurements on zircon-type EuVO4, LuVO4, and ScVO4 were performed up to 27 GPa. In the three compounds we found evidence of a pressure-induced structural phase transformation from zircon…
We model monolayer graphene-like materials with BC$_6$N stoichiometry where the bonding between the B and the N atoms plays an important role for their physical and chemical properties. Two types of BC$_6$N are found based on the BN bonds:…
Measuring the thermal conductivity ($\kappa$) of water at extreme conditions is a challenging task and few experimental data are available. We predict $\kappa$ for temperatures and pressures relevant to the conditions of the Earth mantle,…
Understanding the covalent clathrate formation is a crucial point for the design of new superhard materials with intrinsic coupling of superhardness and metallic conductivity. Silicon clathrates have the archetype structures that can serve…
The equation of state, structural behavior and phase stability of {\alpha}-uranium have been investigated up to 1.3 TPa using density functional theory, adopting a simple description of electronic structure that neglects the spin-orbit…
The core-core structure factor of dense star polymer solutions in a good solvent is shown theoretically to exhibit an unusual behaviour above the overlap concentration. Unlike usual liquids, these solutions display a structure factor whose…
Phase structure and phase transitions in dense QCD are studied using the Cornwall-Jackiw-Tomboulis (CJT) potential in the improved ladder approximation. The gap function, the condensation energy and the structure of Cooper pairs are…
We report a joint experimental and theoretical study of the structural, vibrational, and electronic properties of layered monoclinic arsenic sulfide (alpha-As2S3), aka mineral orpiment, under compression. X-ray diffraction and Raman…
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…
The structural, electronic, and spectroscopic properties of a high-pressure phase of methane hydrate (MH-III) are studied by first principles electronic structure calculations. A detailed analysis of the atomic positions suggests that {\it…
Optical conductivity [$\sigma(\omega)$] of YbS has been measured under pressure up to 20 GPa. Below 8 GPa, $\sigma(\omega)$ is low since YbS is an insulator with an energy gap between fully occupied 4$f$ state and unoccupied conduction…
We have systematically investigated the effect of oxidation on the structural and electronic properties of graphene based on first-principles calculations. Energetically favorable atomic configurations and building blocks are identified,…
In this work the high pressure region of the phase diagram of water has been studied by computer simulation by using the TIP4P/2005 model of water. Free energy calculations were performed for ices VII and VIII and for the fluid phase to…
Hydrogen is the most abundant element in the universe, and its properties under conditions of high temperature and pressure are crucial to understand the interior of of large gaseous planets and other astrophysical bodies. At ultra high…
Gas hydrates are systems of prime importance. In particular, hydrogen hydrates are potential materials of icy satellites and comets, and may be used for hydrogen storage. We explore the H2O-H2 system at pressures in the range 0-100 GPa with…
We study the dynamics of water confined between hydrophobic flat surfaces at low temperature. At different pressures, we observe different behaviors that we understand in terms of the hydrogen bonds dynamics. At high pressure, the formation…
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 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…
The mechanism of electron pairing in high-temperature superconductors is still the subject of intense debate. Here, we provide direct evidence of the role of structural dynamics, with selective atomic motions (buckling of copper-oxygen…