Microfield dynamics in dense hydrogen plasmas with high-Z impurities.

We use large-scale classical molecular dynamics to determine microfield properties for several dense plasma mixtures. By employing quantum statistical potentials (QSPs) to regularize the Coulomb interaction, our simulations follow motions of electrons as well as ions for times long enough to track relaxation phenomena involving both types of particles. Coulomb coupling, relative to temperature, of different pairs of species in the hot, dense matter being simulated ranges from weak to strong. We first study the effect of such coupling differences, along with composition and QSP differences, on the roles of electrons and various mixture components in determining probability distributions of instantaneous, total microfields experienced by the ions. Then, we address two important dynamical questions: (1) How is the quasistatic part of the total field to be extracted from the time-dependent simulation data? (2) Under what conditions does the commonly used approximation of ions with fixed Yukawa-like screening by free electrons accurately describe quasistatic fields? We identify a running, short-time average of the total field at each ion as its slowly evolving, quasistatic part. We consider several ways to specify the averaging interval, and note the influence of ion dynamics in this issue. When all species are weakly coupled, the quasistatic fields have probability distributions agreeing well with those we obtain from simulations of Yukawa-screened ions. However, agreement deteriorates as the coupling between high-Z ions increases well beyond unity, principally because the Yukawa model tends to underestimate the true screening of close high-Z pairs. Examples of this fact are given, and some consequences for the high-field portions of probability distributions are discussed.

Electric microfields in dense carbon-hydrogen plasmas.

Classical molecular dynamics is used to investigate stationary and time-dependent properties of microfields in hot, solid density, electron-ion plasmas. Even at the high temperatures considered here, such simulations require quantum statistical potentials (QSPs) to mimic the essential effects of diffraction and exchange symmetry for electrons. Fortunately, key results relevant to microfield distributions are found to be insensitive to different, plausible QSP choices. Atomic processes in plasmas will depend on the time average of the microfields. It is not clear, a priori, what the time duration of this average should be. The question of how best to extract the quasistatic (low-frequency) microfield from a classical molecular dynamics simulation is explored in some detail, and the time-averaging approach we adopt involves both plasma and atomic time scale constraints. One of the major findings described in the paper is that for a large time interval, the time-averaged microfield does not significantly change. Our discussion of this suite of large simulations for plasma mixtures focuses on understanding various features and trends revealed by data for C-H plasmas having carbon fractions ranging from 0.01 to 1, and different temperatures well above TFermi.

Partial ionization in dense plasmas: comparisons among average-atom density functional models.

Nuclei interacting with electrons in dense plasmas acquire electronic bound states, modify continuum states, generate resonances and hopping electron states, and generate short-range ionic order. The mean ionization state (MIS), i.e, the mean charge Z of an average ion in such plasmas, is a valuable concept: Pseudopotentials, pair-distribution functions, equations of state, transport properties, energy-relaxation rates, opacity, radiative processes, etc., can all be formulated using the MIS of the plasma more concisely than with an all-electron description. However, the MIS does not have a unique definition and is used and defined differently in different statistical models of plasmas. Here, using the MIS formulations of several average-atom models based on density functional theory, we compare numerical results for Be, Al, and Cu plasmas for conditions inclusive of incomplete atomic ionization and partial electron degeneracy. By contrasting modern orbital-based models with orbital-free Thomas-Fermi models, we quantify the effects of shell structure, continuum resonances, the role of exchange and correlation, and the effects of different choices of the fundamental cell and boundary conditions. Finally, the role of the MIS in plasma applications is illustrated in the context of x-ray Thomson scattering in warm dense matter.