相关论文: The structure in warm dense carbon

Using first principles simulations we have investigated the structural and bonding properties of dense fluid oxygen up to 180 GPa. We have found that band gap closure occurs in the molecular liquid, with a "slow" transition from a…

We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…

We performed extensive molecular dynamics simulations to obtain pressure-density phase diagram, orientational order parameter, pair correlation functions and translational diffusion coefficients of Gay-Berne fluids. Different sets of…

We have studied solid hydrogen up to pressures of 300 GPa and temperatures of 350 K using density functional theory methods and have found "mixed structures" that are more stable than those predicted earlier. Mixed structures consist of…

The structure of solid oxygen has been studied at pressures from 50 to 140~GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline…

We report density-functional based molecular dynamics simulations, that show that, with increasing pressure, liquid carbon undergoes a gradual transformation from a liquid with local three-fold coordination to a 'diamond-like' liquid. We…

Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary…

We present a theoretical study of solid carbon dioxide up to 50GPa and 1500K using first-principles calculations. In this pressure-temperature range, interpretations of recent experiments have suggested the existence of CO2 phases which are…

\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three…

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…

Motivated by recent experimental work, we use first-principles density functional theory methods to conduct an extensive search for low enthalpy structures of C$_6$Ca under pressure. As well as a range of buckled structures, which are…

We have studied the shock-induced phase transition from fullerite to a dense amorphous carbon phase by tight-binding molecular dynamics. For increasing hydrostatic pressures P, the C60-cages are found to polymerise at P<10 GPa, to break at…

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…

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 pressure-temperature phase diagram of a one-component system, with particles interacting through a spherically symmetric pair potential in two dimensions is studied. The interaction consists of a hard core plus an additional repulsion…

We investigate the superconductivity of carbon compounds with a sodalite structure, which are similar to hydrogen compounds showing the high-temperature superconductivity. A systematic analysis by first-principles calculations is carried…

The dynamical structure factor of a Coulomb crystal of ions is calculated at arbitrary temperature below the melting point taking into account multi-phonon processes in the harmonic approximation. In a strongly coupled Coulomb ion liquid,…

By employing $ab$ $initio$ molecular dynamics simulations at constant pressure, we investigated behavior of amorphous carbon dioxide between 0-100 GPa and 200-500 K and found several new amorphous forms. We focused on evolution of the…

We numerically investigate the metastable equilibrium structure of deep supercooled and glassy water under pressure, covering the range of densities corresponding to the experimentally produced high-density and very-high-density amorphous…

The electronic and lattice dynamical properties of compressed solid SiH$_{4}$ have been calculated in the pressure range up to 300 GPa with density functional theory. We find that structures having a layered network with eight-fold…