Related papers: First-principles Equation of State and Shock Compr…
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…
Using quantum molecular dynamic simulations, we have studied the thermophysical properties of warm dense carbon monoxide under extreme conditions. The principal Hugoniot, which is derived from the equation of state, shows excellent…
Water, ethanol, and ammonia are the key components of the mantles of Uranus and Neptune. To improve structure and evolution models and give an explanation of the magnetic fields and luminosities of the icy giants, those components need to…
Liquid metals at extreme pressures and temperatures are widely interested in the high-pressure community. Based on density functional theory molecular dynamics, we conduct first-principles investigations on the equation of state (EOS) and…
We present a detailed comparison of two self-consistent equation-of-state models which differ from their electronic contribution: the atom in a spherical cell and the atom in a jellium of charges. It is shown that both models are well…
We calculate the equation of state of dense deuterium with two ab initio simulations techniques, path integral Monte Carlo and density functional theory molecular dynamics, in the density range of 0.67 < rho < 1.60 g/cc. We derive the…
The Hugoniot curves for shock-compressed molybdenum with initial porosities of 1.0, 1.26, 1.83, and 2.31 are theoretically investigated. The method of calculations combines the first-principles treatment for zero- and finite-temperature…
Standard measures of opacity, the imaginary part of the atomic scattering factor $f_2$ and the x-ray mass attenuation coefficient $\mu/\rho$, are evaluated in shock-heated boron, boron carbide and boron nitride plasmas. The Hugoniot…
High-fidelity shock experiments were performed on copper powders with controlled porosity via improved target fabrication and assembly. Optical velocimetry and multi-channel pyrometry were used to obtain Hugoniot data, isentropic release…
An anisotropic equation of state is proposed for accurate extrapolation of high-pressure shock Hugoniot states to other thermodynamics states for shocked single crystals and polycrystalline alloys. The proposed equation of state represents…
The principal Hugoniot of carbon, initially diamond, was measured from 3 to 80 TPa (30 to 800 million atmospheres), the highest pressure ever achieved, using radiography of spherically-converging shocks. The shocks were generated by…
Using density functional theory molecular dynamics simulations, we predict shock Hugoniot curves of precompressed methane up to 75000 K for initial densities ranging from 0.35 to 0.70 g/cc. At 4000 K, we observe the transformation into a…
We present a new equation of state (EOS) for dense hydrogen/helium mixtures which covers a range of densities from $10^{-8}$ to $10^6$ g.cm$^{-3}$, pressures from $10^{-9}$ to $10^{13}$ GPa and temperatures from $10^{2}$ to $10^{8}$ K. The…
The properties of hot dense helium at megabar pressures were studied with two first-principles computer simulation techniques, path integral Monte Carlo and density functional molecular dynamics. The simulations predicted that the…
The principal Hugoniot for liquid hydrogen was obtained up to 55 GPa under laser-driven shock loading. Pressure and density of compressed hydrogen were determined by impedance-matching to a quartz standard. The shock temperature was…
Principal Hugoniot and K-shell X-ray absorption spectra of warm dense KCl are calculated using the first-principles molecular dynamics method. Evolution of electronic structures as well as the influence of the approximate description of…
We have performed quantum molecular dynamic simulations for warm dense polystyrene at high pressures. The principal Hugoniot up to 790 GPa is derived from wide range equation of states, where contributions from atomic ionizations are…
Shocks, modelled over a broad range of parameters, are used to construct a new tool to deduce the mechanical energy and physical conditions from observed atomic or molecular emission lines. We compute magnetised, molecular shock models with…
Quantum molecular dynamic simulations are introduced to study the shock compressed oxygen. The principal Hugoniot points derived from the equation of state agree well with the available experimental data. With the increase of pressure,…
We generate the equation of state (EOS) of solid parahydrogen using a path-integral Monte Carlo (PIMC) simulation based on a highly accurate first-principles adiabatic hindered rotor (AHR) potential energy curve for the parahydrogen dimer.…