相关论文: High pressure behaviour of liquid GeO2: a molecula…
We examine the behavior of the diffusion coefficient of the ST2 model of water over a broad region of the phase diagram via molecular dynamics simulations. The ST2 model has an accessible liquid-liquid transition between low-density and…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
We explore the phase diagram of TIP4P-Ew [J. Chem. Phys. {\bf 120}, 9665 (2004)] liquid model water from the boiling-point down to $150 {K}$ at densities ranging from $0.950 {g} {cm}^{-3}$ to $1.355 {g} {cm}^{-3}$. In addition to the…
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…
We perform density functional molecular dynamics simulations of liquid and solid MgSiO3 in the pressure range of 120-1600 GPa and for temperatures up to 20000 K in order to provide new insight into the nature of the liquid-liquid phase…
Molecular clouds typically consist of 3/4 H2, 1/4 He and traces of heavier elements. In an earlier work we showed that at very low temperatures and high densities, H2 can be in a phase transition leading to the formation of ice clumps as…
The properties of hydrogen at high pressure have wide implications in astrophysics and high-pressure physics. Its phase change in the liquid is variously described as a metallization, H2-dissociation, density discontinuity or plasma phase…
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…
The structural behavior of UO2 under high pressure up to 300GPa has been studied by first-principles calculations with LSDA+U approximation. The results show that a pressure-induced structural transition to the cotunnite-type (orthorhombic…
The structural properties of amorphous GeO$_2$, a prototypical network glass, were investigated under ambient to high pressure using reverse Monte Carlo simulations based on reported structure factors from in situ high-pressure neutron…
The transport properties of an ionic model for liquid silica at high temperatures and pressure are investigated using molecular dynamics simulations. With increasing pressure, a clear change from "strong" to "fragile" behaviour (according…
By employing first-principles metadynamics simulations, we explore the 300 K structures of solid hydrogen over the pressure range 150-300 GPa. At 200 GPa, we find the ambient-pressure disordered hexagonal close-packed (hcp) phase transited…
Conventional molecular dynamics simulation has been used to determine melting temperature of highly compressed classical molecular hydrogen in a wide range of pressures and temperatures using non-empirical atom-atom potentials…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
Based on ab initio calculations and metadynamics simulations, we predict that 2H-MoS$_2$, a layered insulator, will metallize under pressures in excess of 20-30 GPa. In the same pressure range, simulations and enthalpy optimization predict…
The interest of oil industry in increasing heavy oil production has promoted the use of enhanced oil recovery techniques such as $CO_{2}$ injection, which produce a decrease of oil viscosity and displacement of heavy oil from reservoir to…
Studying the effect of high pressure (exceeding 10 kbar) on the structure of solids allows to gain deeper insight in the mechanism governing crystal structure stability. Here we report a study on the high-pressure behaviour of zinc…
We use large-scale molecular dynamics simulations to study the kinetics of the liquid-gas phase separation if the temperature is lowered across the glass transition of the dense phase. We observe a gradual change from phase separated…
The static and dynamic properties of liquid Si at high-pressure have been studied using the orbital free ab-initio molecular dynamics method. Four thermodynamic states at pressures 4, 8, 14 and 23 GPa are considered. The calculated static…
We propose three new phases of H2O under ultrahigh pressure. Our structural search was performed using an adaptive genetic algorithm which allows an extensive exploration of crystal structure. The new sequence of pressure-induced…