相关论文: Structure Factor and Electronic Structure of Compr…

The elastic, thermodynamic, and electronic properties of fluorite RuO_2 under high pressure are investigated by plane-wave pseudopotential density functional theory. The optimized lattice parameters, elastic constants, bulk modulus, and…

Closed analytical expressions for scattering intensity and other global structure factors are derived for a new solvable model of polydisperse sticky hard spheres. The starting point is the exact solution of the ``mean spherical…

Using projector augmented wave approach within the generalized gradient approximation, we have studied the structural property and electronic structure of ZrB12. The calculated lattice constants and bulk modulus are in good agreement with…

We present a systematic study of the high-pressure FeSe phase performed by means of the first-principle electronic structure calculations. Basing on available experimental information about the unit cell geometry we calculate the band…

We study the structural evolution of Sr$_3$Ir$_2$O$_7$ as a function of pressure using x-ray diffraction. At a pressure of 54 GPa at room temperature, we observe a first-order structural phase transition, associated with a change from…

First-principles calculations through a FLAPW-GGA method for six possible polymorphs of ruthenium mononitride RuN with various atomic coordination numbers CNs: cubic zinc blende (ZB) and cooperite PtS-like structures with CNs = 4; cubic…

Density functional methods have been used to calculate the electronic properties of aligned smalldiameter single-walled carbon nanotubes under hydrostatic pressures. Abrupt pressure induced semiconductor-metal and metal-semiconductor…

The water impact of an inclined flat plate and at high horizontal velocity is experimentally investigated with focus on the fluid-structure interaction aspects. Several test conditions have been examined by varying the vertical to…

Theoretical predictions for the dynamic structure factor of a harmonically trapped Fermi superfluid near the BEC-BCS crossover are compared with recent Bragg spectroscopy measurements at large transferred momenta. The calculations are based…

In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of four different embedded-atom type potential models of iron is compared. The calculations were done by the nested…

We report experimental observations of turbulent flow with spherical particles in a square duct. Three particle sizes namely: $2H/d_{p}$ = 40, 16 and 9 ($2H$ being the duct full height and $d_{p}$ being the particle diameter) are…

Density-functional calculations are presented for high-pressure structural phases of S and Se. The structural phase diagrams, phonon spectra, electron-phonon coupling, and superconducting properties of the isovalent elements are compared.…

We hypothesize that in a non-metallic crystalline structure under extreme pressures, atomic wavefunctions deform to adopt a reduced rotational symmetry consistent with minimizing interstitial space in the crystal. We exemplify with a simple…

High pressure behaviour of superhydrous phase B(HT) of Mg10Si3O14(OH)4 (Shy B) is investigated with the help of density functional theory based first principles calculations. In addition to the lattice parameters and equation of state, we…

We use liquid state theory and computer simulations to gain insights into the shape of the structure factor for fluids of particles interacting via a combination of short-range attractions and long-range repulsions. Such systems can…

We theoretically investigate the dynamic structure factor of a strongly interacting Fermi gas at the crossover from Bardeen-Cooper-Schrieffer superfluids to Bose-Einstein condensates, by developing an improved random phase approximation…

The supercritical state is currently viewed as uniform on the pressure-temperature phase diagram. Supercritical fluids have the dynamic motions of a gas but are able to dissolve materials like a liquid. They have started to be deployed in…

Understand the nature of liquid structure and its evolution under different conditions is a major challenge in condensed physics and materials science. Here, we report a pressure-induced structure change spanning a wide pressure range in…

We report an {\it ab initio} simulation study of changes in structural and dynamic properties of liquid Si at 7 pressures ranging from 10.2 GPa to 24.3 GPa along the isothermal line 1150~K, which is above the minimum of the melting line.…

The location of the Frenkel line (FL) of a Lennard-Jones fluid which demarcates two distinct physical states, liquidlike and gaslike within the supercritical regime, has been established through molecular dynamics (MD) simulations of the…