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Register a new userThermophysical properties of warm dense hydrogen
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We study the thermophysical properties of warm dense hydrogen using quantum molecular dynamics simulations. New results are presented for the pair distribution functions, the equation of state, the Hugoniot curve, and the reflectivity. We compare with available experimental data and predictions of the chemical picture. Especially, we discuss the nonmetal-to-metal transition which occurs at about 40 GPa in the dense fluid.
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The aim of this work is the investigation of the statistical properties of local electric fields in an ion-electron two component plasmas for coupled conditions. The stochastic fields at a charged or at a neutral point in plasmas involve both slow and fast fluctuation characteristics. The statistical study of these local fields based on a direct time average is done for the first time. For warm and dense plasma conditions, typically $N_{e}approx 10^{18}cm^{-3}$, $% T_{e}approx 1eV$, well controlled molecular dynamics (MD) simulations of neutral hydrogen, protons and electrons have been carried out. Relying on these textit{ab initio} MD calculations this work focuses on an analysis of the concepts of statistically independent slow and fast local field components, based on the consideration of a time averaged electric field. Large differences are found between the results of these MD simulations and corresponding standard results based on static screened fields. The effects discussed are of importance for physical phenomena connected with stochastic electric field fluctuations, e.g., for spectral line broadening in dense plasmas.
Warm dense matter (WDM) -- an exotic state of highly compressed matter -- has attracted high interest in recent years in astrophysics and for dense laboratory systems. At the same time, this state is extremely difficult to treat theoretically. This is due to the simultaneous appearance of quantum degeneracy, Coulomb correlations and thermal effects, as well as the overlap of plasma and condensed phases. Recent breakthroughs are due to the successful application of density functional theory (DFT) methods which, however, often lack the necessary accuracy and predictive capability for WDM applications. The situation has changed with the availability of the first textit{ab initio} data for the exchange-correlation free energy of the warm dense uniform electron gas (UEG) that were obtained by quantum Monte Carlo (QMC) simulations, for recent reviews, see Dornheim textit{et al.}, Phys. Plasmas textbf{24}, 056303 (2017) and Phys. Rep. textbf{744}, 1-86 (2018). In the present article we review recent further progress in QMC simulations of the warm dense UEG: namely, textit{ab initio} results for the static local field correction $G(q)$ and for the dynamic structure factor $S(q,omega)$. These data are of key relevance for the comparison with x-ray scattering experiments at free electron laser facilities and for the improvement of theoretical models. In the second part of this paper we discuss simulations of WDM out of equilibrium. The theoretical approaches include Born-Oppenheimer molecular dynamics, quantum kinetic theory, time-dependent DFT and hydrodynamics. Here we analyze strengths and limitations of these methods and argue that progress in WDM simulations will require a suitable combination of all methods. A particular role might be played by quantum hydrodynamics, and we concentrate on problems, recent progress, and possible improvements of this method.
The free-free opacity in plasmas is fundamental to our understanding of energy transport in stellar interiors and for inertial confinement fusion research. However, theoretical predictions in the challenging dense plasma regime are conflicting and there is a dearth of accurate experimental data to allow for direct model validation. Here we present time-resolved transmission measurements in solid-density Al heated by an XUV free-electron laser. We use a novel functional optimization approach to extract the temperature-dependent absorption coefficient directly from an oversampled pool of single-shot measurements, and find a pronounced enhancement of the opacity as the plasma is heated to temperatures of order the Fermi energy. Plasma heating and opacity-enhancement is observed on ultrafast time scales, within the duration of the femtosecond XUV pulse. We attribute further rises in the opacity on ps timescales to melt and the formation of warm-dense matter.
We investigate the effects of Pauli blocking on the properties of hydrogen at high pressures, where recent experiments have shown a transition from insulating behavior to metal-like conductivity. Since the Pauli principle prevents multiple occupation of electron states (Pauli blocking), atomic states disintegrate subsequently at high densities (Mott effect). We calculate the energy shifts due to Pauli blocking and discuss the Mott effect solving an effective Schroedinger equation for strongly correlated systems. The ionization equilibrium is treated on the basis of a chemical approach. Results for the ionization equilibrium and the pressure in the region 4.000 K < T < 20.000 K are presented. We show that the transition to a highly conducting state is softer than found in earlier work. A first order phase transition is observed at T < 6.450 K, but a diffuse transition appears still up to 20.000 K.
The structure of the fluid carbon phase in the pressure region of the graphite, diamond, and BC8 solid phase is investigated. We find increasing coordination numbers with an increase in density. From zero to $30$ GPa, the liquid shows a decrease of packing efficiency with increasing temperature. However, for higher pressures, the coordination number increases with increasing temperature. Up to $1.5$ eV and independent of the pressure up to $1000$ GPa, a double-peak structure in the ion structure factors exists, indicating persisting covalent bonds. Over the whole pressure range from zero to $1000$ GPa, the fluid structure and properties are strongly determined by such covalent bonds.
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