相关论文: High-pressure behaviour of GeO2: a simulation stud…

We investigate the response of a system of hard spheres to two classes of perturbations over a range of densities spanning the fluid, crystalline, and glassy regimes within a molecular dynamics framework. Firstly, we consider the relaxation…

This paper is the fifth in a series exploring the physical consequences of the solidity of glass-forming liquids. Paper IV proposed a model where the density field is described by a time-dependent Ginzburg-Landau equation of the…

Tetrahedral interactions describe the behaviour of the most abundant and technologically important materials on Earth, such as water, silicon, carbon, germanium, and countless others. Despite their differences, these materials share unique…

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.…

We employ molecular dynamic simulations to study the reduction process of graphene-oxide (GO) in a chemically active environment enriched with hydrogen. We examine the concentration and pressure of hydrogen gas as a function of temperature…

One dramatic feature of network liquids is the emergence at low temperatures and high pressures of polyamorphism, where multiple distinct liquid phases are accessed in a single material. Polyamorphism can arise from the competition between…

The first-principles periodic linear combination of atomic orbitals method within the framework of density functional theory implemented in the CRYSTAL06 code has been applied to explore effect of pressure on the Compton profiles and…

A molecular dynamics simulation of water confined in a silica pore is performed in order to compare it with recent experimental results on water confined in porous Vycor glass at room temperature. A cylindrical pore of 40 A is created…

We have investigated thermodynamic and dynamic properties as well as the dielectric constant of water-metha\-nol model mixtures in the entire range of composition by using constant pressure molecular dynamics simulations at ambient…

We use computer simulations to study the glass transition of dense fluids made of polydisperse, repulsive spheres. For hard particles, we vary the volume fraction, phi, and use compressible particles to explore finite temperatures, T>0. In…

We present analytic results that describe the gluon field, or glasma, at very early times after a collision of relativistic heavy ions at proper time $\tau=0$. We use a Colour Glass Condensate approach, and perform an expansion in $\tau$.…

A theoretical modeling of the oxygen diffusivity in silicon and germanium crystals both at normal and high hydrostatic pressure has been carried out using molecular mechanics, semiempirical and ab initio methods. It was established that the…

We study the behavior of hydrated graphite oxide (GO) at high temperatures using thermally accelerated molecular dynamics simulations based on ab initio density functional theory. Our results suggest that GO, a viable candidate for water…

We present the concept and the results of pilot measurements of tunneling in a system {Al/$\delta_{Si}$-GaAs} under pressure up to 2 GPa at 4.2 K. The obtained results may indicate the following: the barrier height for {Al/$\delta$-GaAs}…

Studies of the behaviour of solids at ultra-high pressures, those beyond 200 GPa, contribute to our fundamental understanding of materials properties and allow an insight into the processes happening at such extreme conditions relevant for…

The incoherent approximation for the determination of the vibrational density of states of glasses from inelastic neutron or x-ray scattering data is extended to treat the coherent scattering. The method is applied to new room temperature…

High-pressure studies on elements play an essential role in superconductivity research, with implications for both fundamental science and applications. Here we report the experimental discovery of surprisingly low pressure driving a novel…

This paper offers a study of oxygen dissolution into a solid, and its consequences on the mechanical behaviour of the material. In fact, mechanical strains strongly influence the oxidation processes and may be, in some materials,…

In this paper we report a new high-pressure rhombohedral phase of Ce2Zr2O8 observed from high-pressure angle-dispersive x-ray diffraction and Raman spectroscopy studies up to nearly 12 GPa. The ambient-pressure cubic phase of Ce2Zr2O8…

This report shows the universal previtreous behavior of the pressure related apparent fragility, i.e. the steepness index Basing on this finding, the 3-parameter relation for portraying the previtreous behavior of the primary (structural)…