Correlated electron-ion dynamics with open boundaries: formalism

We extend a new formalism, which allows correlated electron-ion dynamics to be applied to the problem of open boundary conditions. We implement this at the first moment level (allowing heating of ions by electrons) and observe the expected cooling in the classical part of the ionic kinetic energy and current-induced heating in the quantum contribution. The formalism for open boundaries should be easily extended to higher moments of the correlated electron-ion fluctuations.

Correlated electron-ion dynamics: the excitation of atomic motion by energetic electrons

Correlated electron-ion dynamics (CEID) is an extension of molecular dynamics that allows us to introduce in a correct manner the exchange of energy between electrons and ions. The formalism is based on a systematic approximation: small amplitude moment expansion. This formalism is extended here to include the explicit quantum spread of the ions and a generalization of the Hartree-Fock approximation for incoherent sums of Slater determinants. We demonstrate that the resultant dynamical equations reproduce analytically the selection rules for inelastic electron-phonon scattering from perturbation theory, which control the mutually driven excitations of the two interacting subsystems. We then use CEID to make direct numerical simulations of inelastic current-voltage spectroscopy in atomic wires, and to exhibit the crossover from ionic cooling to heating as a function of the relative degree of excitation of the electronic and ionic subsystems.

The transfer of energy between electrons and ions in solids

In this review we consider those processes in condensed matter that involve the irreversible flow of energy between electrons and nuclei that follows from a system being taken out of equilibrium. We survey some of the more important experimental phenomena associated with these processes, followed by a number of theoretical techniques for studying them. The techniques considered are those that can be applied to systems containing many nonequivalent atoms. They include both perturbative approaches (Fermi's Golden Rule and non-equilibrium Green's functions) and molecular dynamics based (the Ehrenfest approximation, surface hopping, semi-classical Gaussian wavefunction methods and correlated electron-ion dynamics). These methods are described and characterized, with indications of their relative merits.

Non-linear electronic transport in Pt nanowires deposited by focused ion beam

Electrical transport and structural properties of platinum nanowires, deposited using the focussed ion beam method have been investigated. Energy dispersive X-ray spectroscopy reveals metal-rich grains (atomic composition 31% Pt and 50% Ga) in a largely non-metallic matrix of C, O and Si. Resistivity measurements (15-300 K) reveal a negative temperature coefficient with the room-temperature resistivity 80-300 times higher than that of bulk Pt. Temperature dependent current-voltage characteristics exhibit non-linear behaviour in the entire range investigated. The conductance spectra indicate increasing non-linearity with decreasing temperature, reaching 4% at 15 K. The observed electrical behaviour is explained in terms of a model for inter-grain tunnelling in disordered media, a mechanism that is consistent with the strongly disordered nature of the nanowires observed in the structure and composition analysis.

Proton Formation in 2+1 Resonance Enhanced Multiphoton Excitation of HCl and HBr via „=0… Rydberg and Ion-Pair States

Molecular beam cooled HCl was state selected by two-photon excitation of the V (1) summation operator(0(+)) [v=9,11-13,15], E (1) summation operator(0(+)) [v=0], and g (3) summation operator(-)(0(+)) [v=0] states through either the Q(0) or Q(1) lines of the respective (1,3) summation operator(0(+))<--<--X (1) summation operator(0(+)) transition. Similarly, HBr was excited to the V (1) summation operator(0(+)) [v=m+3, m+5-m+8], E (1) summation operator(0(+)) [v=0], and H (1) summation operator(0(+)) [v=0] states through the Q(0) or Q(1) lines. Following absorption of a third photon, protons were formed by three different mechanisms and detected using velocity map imaging. (1) H(*)(n=2) was formed in coincidence with (2)P(i) halogen atoms and subsequently ionized. For HCl, photodissociation into H(*)(n=2)+Cl((2)P(12)) was dominant over the formation of Cl((2)P(32)) and was attributed to parallel excitation of the repulsive [(2) (2)Pi4llambda] superexcited (Omega=0) states. For HBr, the Br((2)P(32))Br((2)P(12)) ratio decreases with increasing excitation energy. This indicates that both the [(3) (2)Pi(12)5llambda] and the [B (2) summation operator5llambda] superexcited (Omega=0) states contribute to the formation of H(*)(n=2). (2) For selected intermediate states HCl was found to dissociate into the H(+)+Cl(-) ion pair with over 20% relative yield. A mechanism is proposed by which a bound [A (2) summation operatornlsigma] (1) summation operator(0(+)) superexcited state acts as a gateway state to dissociation into the ion pair. (3) For all intermediate states, protons were formed by dissociation of HX(+)[v(+)] following a parallel, DeltaOmega=0, excitation. The quantum yield for the dissociation process was obtained using previously reported photoionization efficiency data and was found to peak at v(+)=6-7 for HCl and v(+)=12 for HBr. This is consistent with excitation of the repulsive A(2) summation operator(12) and (2) (2)Pi states of HCl(+), and the (3) (2)Pi state of HBr(+). Rotational alignment of the Omega=0(+) intermediate states is evident from the angular distribution of the excited H(*)(n=2) photofragments. This effect has been observed previously and was used here to verify the reliability of the measured spatial anisotropy parameters.

Allocating transmission loss to loads and generators through complex power flow tracing

This paper presents a new method for complex power flow tracing that can be used for allocating the transmission loss to loads or generators. Two algorithms for upstream tracing (UST) and downstream tracing (DST) of the complex power are introduced. UST algorithm traces the complex power extracted by loads back to source nodes and assigns a fraction of the complex power flow through each line to each load. DST algorithm traces the output of the generators down to the sink nodes determining the contributions of each generator to the complex power flow and losses through each line. While doing so, active- and reactive-power flows as well as complex losses are considered simultaneously, not separately as most of the available methods do. Transmission losses are taken into consideration during power flow tracing. Unbundling line losses are carried out using an equation, which has a physical basis, and considers the coupling between active- and reactive-power flows as well as the cross effects of active and reactive powers on active and reactive losses. The tracing algorithms introduced can be considered direct to a good extent, as there is no need for exhaustive search to determine the flow paths as these are determined in a systematic way during the course of tracing. Results of application of the proposed method are also presented.

Quasi-isochoric ion beam heating using dynamic confinement in spherical geometry for X-ray scattering experiments in WDM regime

Extreme states of matter such as Warm Dense Matter “WDM” and Dense Strongly Coupled Plasmas “DSCP” play a key role in many high energy density experiments, however creating WDM and DSCP in a manner that can be quantified is not readily feasible. In this paper, isochoric heating of matter by intense heavy ion beams in spherical symmetry is investigated for WDM and DSCP research: The heating times are long (100 ns), the samples are macroscopically large (mm-size) and the symmetry is advantageous for diagnostic purposes. A dynamic confinement scheme in spherical symmetry is proposed which allows even ion beam heating times that are long on the hydrodynamic time scale of the target response. A particular selection of low Z-target tamper and x-ray probe radiation parameters allows to identify the x-ray scattering from the target material and use it for independent charge state measurements Z* of the material under study.

Fully nonlinear ion-sound waves in a dense Fermi magnetoplasma

The nonlinear propagation of ion-sound waves in a collisionless dense electron-ion magnetoplasma is investigated. The inertialess electrons are assumed to follow a non-Boltzmann distribution due to the pressure for the Fermi plasma and the ions are described by the hydrodynamic (HD) equations. An energy balance-like equation involving a new Sagdeev-type pseudo-potential is derived in the presence of the quantum statistical effects. Numerical calculations reveal that the profiles of the Sagdeev-like potential and the ion-sound density excitations are significantly affected by the wave direction cosine and the Mach number. The present studies might be helpful to understand the excitation of nonlinear ion-sound waves in dense plasmas such as those in superdense white dwarfs and neutron stars as well as in intense laser-solid density plasma experiments.

Energy analysis of hyperthermal hydrogen atoms generated through surface neutralisation of ions

Hydrogen ions (H+, H-2(+) and H-3(+)) are produced in a magnetically confined inductively coupled radio frequency plasma. Ions are accelerated in the plasma boundary sheath potential, of several hundred volts, in front of a biased metal electrode immersed in the plasma. Backscattered hyperthermal hydrogen atoms are investigated by optical emission spectroscopy and an energy-resolved mass spectrometer. Ionisation of fast neutrals through electron stripping of atoms in the plasma allows energy analysis of the resulting ions. Thereby, the energy distribution function of the hyperthermal atoms can be deduced. The energy spectra can be explained as a superposition of individual spectra of the various ion species. The measured spectra also shows contributions of negative ions created at the electrode surface. In addition to experimental measurements, simulations of the neutral flux of backscattered atoms are carried out.

Two-electron QED contributions to the ground-state binding energy in He-like Kr34+ ions

The two-electron QED contributions to the ground-state binding energy of Kr34+ ions have been determined in two independent experiments performed with electron beam ion traps (EBIT) in Heidelberg (HD) and Tokyo (BT, Belfast-Tokyo collaboration). X rays arising from radiative recombination (RR) of free electrons to the ground state of initially bare Kr36+ and hydrogenlike Kr35+ ions were observed as a function of the interacting electron energy. The K edge absorption by thin Eu and W foils provided fixed photon energy references used to measure the difference in binding energy Delta E-2e between the H- and He-like Kr ions (Kr35+ and Kr34+, respectively). The two values agree well, yielding a final result of Delta E-2e=641.8 +/- 1.7 eV, confirming recent results of rigorous QED calculations. This accuracy is just of the order required to access screened radiative QED contributions.

Effects of low energy carbon ions on plasmid DNA

The damage induced in supercoiled plasmid DNA molecules by low energy (< 1 keV u-1) singly and doubly charged carbon ions has been investigated as a function of ion exposure. The production of short linear fragments through multiple double strand breakage is indicated and exponential exposure responses for each of the topoisomers are presented. The damage produced by C2+ is apparent at much lower ion exposures that with C+.

Energy levels and radiative rates for transitions in Mg-like iron, cobalt and nickel

Energy levels and radiative rates for electric dipole (E1) transitions among the lowest 141 levels of the (IS2 2s(2) 2P(6)) 3l(2) , 3l3l', and 3l4l configurations of Fe XV, Co XVI, and Ni XVII are calculated through the CIV3 code using extensive configuration-interact ion (CI) wavefunctions. The important relativistic effects are included through the Breit-Pauli approximation. In order to keep the calculated energy splittings close to the experimental values, we have made small adjustments to the diagonal elements of the Hamiltonian matrices. The energy levels, including their orderings, are in excellent agreement with the available experimental results for all three ions. However, experimental energies are only available for a few levels. Since mixing among some levels is found to be very strong, it becomes difficult to identify these uniquely. Additionally, some discrepancies with other theoretical work (particularly for Ni XVII) are very large. Therefore, in order to confirm the level ordering as well as to assess the accuracy of energy levels and radiative rates, we have performed two other independent calculations using the GRASP and FAC codes. These codes are fully relativistic, but the CI in the calculations is limited to the basic (minimum) configurations only. This enables us to assess the importance of including elaborate Cl for moderately charged ions. Additionally, we report results for electric quadrupole (E2), magnetic dipole (MI), and magnetic quadrupole (M2) transitions, and list lifetimes for all levels. Comparisons are made with other available experimental and theoretical results, and the accuracy of the present results is assessed. (c) 2007 Elsevier Inc. All rights reserved.