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.

Angular distribution for the elastic scattering of electrons from Ar+(3s^2 3p^5 ^2P) above the first inelastic threshold

The measured angular differential cross section (DCS) for the elastic scattering of electrons from Ar+(3s2 3p5 2P) at the collision energy of 16 eV is presented. By solving the Hartree-Fock equations, we calculate the corresponding theoretical DCS including the coupling between the orbital angular momenta and spin of the incident electron and those of the target ion and also relaxation effects. Since the collision energy is above one inelastic threshold for the transition 3s2 3p5 2P–3s 3p6 2S, we consider the effects on the DCS of inelastic absorption processes and elastic resonances. The measurements deviate significantly from the Rutherford cross section over the full angular range observed, especially in the region of a deep minimum centered at approximately 75°. Our theory and an uncoupled, unrelaxed method using a local, spherically symmetric potential by Manson [Phys. Rev. 182, 97 (1969)] both reproduce the overall shape of the measured DCS, although the coupled Hartree-Fock approach describes the depth of the minimum more accurately. The minimum is shallower in the present theory owing to our lower average value for the d-wave non-Coulomb phase shift s2, which is due to the high sensitivity of s2 to the different scattering potentials used in the two models. The present measurements and calculations therefore show the importance of including coupling and relaxation effects when accurately modeling electron-ion collisions. The phase shifts obtained by fitting to the measurements are compared with the values of Manson and the present method.

Differential cross section measurements for elastic scattering of electrons from Ar2+ and Xe2+

A crossed-beams energy-loss spectrometer has been used to investigate angular distributions for electron scattering from Ar2+ and Xe2+ ions, at a collision energy of 16 eV. For Ar2+ the measurements are compared with the predictions of a partial waves calculation based on a semi-empirical potential, where it is shown that the interference term governs the position of the observed minimum in the angular distribution.

Elastic scattering of electrons from argon ions

A crossed-beams energy-loss spectrometer has been used to investigate angular distributions for electron scattering from Ar2+ and Ar3+ ions, at a collision energy of 16 eV. Results are compared with the predictions of a partial waves calculation based on a semi-empirical potential, and with the classical Rutherford formula.

Generalized compound transport of charged particles in turbulent magnetized plasmas

The transport of charged particles in partially turbulent magnetic systems is investigated from first principles. A generalized compound transport model is proposed, providing an explicit relation between the mean-square deviation of the particle parallel and perpendicular to a magnetic mean field, and the mean-square deviation which characterizes the stochastic field-line topology. The model is applied in various cases of study, and the relation to previous models is discussed.

Ion-acoustic waves in a plasma consisting of adiabatic warm ions, non-isothermal electrons and a weakly relativistic electron beam: linear and higher-order nonlinear effects

The nonlinear propagation of finite amplitude ion acoustic solitary waves in a plasma consisting of adiabatic warm ions, nonisothermal electrons, and a weakly relativistic electron beam is studied via a two-fluid model. A multiple scales technique is employed to investigate the nonlinear regime. The existence of the electron beam gives rise to four linear ion acoustic modes, which propagate at different phase speeds. The numerical analysis shows that the propagation speed of two of these modes may become complex-valued (i.e., waves cannot occur) under conditions which depend on values of the beam-to-background-electron density ratio , the ion-to-free-electron temperature ratio , and the electron beam velocity v0; the remaining two modes remain real in all cases. The basic set of fluid equations are reduced to a Schamel-type equation and a linear inhomogeneous equation for the first and second-order potential perturbations, respectively. Stationary solutions of the coupled equations are derived using a renormalization method. Higher-order nonlinearity is thus shown to modify the solitary wave amplitude and may also deform its shape, even possibly transforming a simple pulse into a W-type curve for one of the modes. The dependence of the excitation amplitude and of the higher-order nonlinearity potential correction on the parameters , , and v0 is numerically investigated.