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Results for “electron excitation & ionization”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Stochastic and mixed density functional theory within the projector augmented wave formalism for simulation of warm dense matter

Stochastic density functional theory (DFT) and mixed stochastic-deterministic DFT are burgeoning approaches for the calculation of the equation of state and transport properties in materials under extreme conditions. In the intermediate warm dense matter regime, a state between correlated condensed matter and kinetic plasma, electrons can range from being highly localized around nuclei to delocalized over the whole simulation cell. The plane-wave basis pseudopotential approach is thus the typical tool of choice for modeling such systems at the DFT level. Unfortunately, stochastic DFT methods scale as the square of the maximum plane-wave energy in this basis. To reduce the effect of this scaling and improve the overall description of the electrons within the pseudopotential approximation, we present stochastic and mixed DFT approaches developed and implemented within the projector augmented wave formalism. In conclusion, we compare results between the different DFT approaches for both single-point and molecular dynamics trajectories and present calculations of self-diffusion coefficients of solid density carbon from 1 to 50 eV.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Effect of Electron Capture on Spectral Line Broadening in Hot Dense Plasmas

Accurate calculation of spectral line broadening is important for many hot, dense plasma applications. However, calculated line widths have significantly underestimated measured widths for Δn = 0 lines of Li-like ions, which is known as the isolated-line problem. In this Letter, scrutinization of the line-width derivation reveals that the commonly used expression neglects a potentially important contribution from electron-capture. Line-width calculations including this process are performed with two independent codes, both of which removed the discrepancies at temperatures below 10 eV. In conclusion, the revised calculations also suggest the remaining discrepancy scales more strongly with electron temperature than the atomic number as was previously suggested.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Ultrafast Molecular Frame Quantum Tomography

Here, we develop and experimentally demonstrate a methodology for a full molecular frame quantum tomography (MFQT) of dynamical polyatomic systems. We exemplify this approach through the complete characterization of an electronically nonadiabatic wave packet in ammonia (NH 3 ). The method exploits both energy and time-domain spectroscopic data, and yields the lab frame density matrix (LFDM) for the system, the elements of which are populations and coherences. The LFDM fully characterizes electronic and nuclear dynamics in the molecular frame, yielding the time- and orientation-angle dependent expectation values of any relevant operator. For example, the time-dependent molecular frame electronic probability density may be constructed, yielding information on electronic dynamics in the molecular frame. In NH 3 , we observe that electronic coherences are induced by nuclear dynamics which nonadiabatically drive electronic motions (charge migration) in the molecular frame. Here, the nuclear dynamics are rotational and it is nonadiabatic Coriolis coupling which drives the coherences. Interestingly, the nuclear-driven electronic coherence is preserved over longer timescales. In general, MFQT can help quantify entanglement between electronic and nuclear degrees of freedom, and provide new routes to the study of ultrafast molecular dynamics, charge migration, quantum information processing, and optimal control schemes.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1998

A Survey of Electron Impact Cross-Sections for Halogens and Halogen Compounds of Interest to Plasma Processing

Published electron impact cross section data on halogens Cl2, F2, and halogen containing compounds such as Cx Fy, HCl, Cx Cly Fz are reviewed and critically evaluated based on the information provided by various researchers. The present work reports data on electron impact excitation, ionization, dissociation, electron attachment, electron detachment, and photo detachment. Elastic scattering cross sections and data on bulk properties such as diffusion coefficients in various background gases are also evaluated. Since some of the cross sectional data is derived from indirect measurements such as drift velocity, care has been taken to reconcile the differences among the reported data with due attention to the measurement technique. In conclusion, the processes with no or very limited amount of data and questionable set of data are identified and recommendation for further research direction is made.

Sharma, S. P.↗
NASA NTRS1966

Vainshtein Method Applied to Electron Impact Excitation and Ionization of Atoms.

In most calculations on inelastic collision of electrons with atoms there has been a general lack of agreement with observation mainly due to the treatment of the interelectronic interaction as a perturbation. In a recent calculation by Vainshtein et al., full account is given to this interaction by treating the problem as a binary collision between the incident and atomic electrons with the motion of their center of mass in the Coulomb field of the nucleus, and marked improvement in comparison of theory and observation has resulted. Three approximations are applied in this calculation which will be described briefly.

COLLISION↗
DOE OSTI2023

Investigation of the significance of excited species in wave-heated dense non-ideal microplasmas using particle-in-cell Monte Carlo-collision modeling

A computational model for the interaction of a high-pressure microplasma with an electromagnetic wave is presented. A one-dimensional particle-in-cell Monte Carlo collision model is used to investigate the plasma non-ideality effects in a second-stage laser-heated xenon plasma with a comprehensive chemistry mechanism, including excited species. A xenon microplasma at a temperature of 300 K and pressure of 10 bar becomes non-ideal after the laser heating stage with lower ionization and electronic excitation barriers, which makes the presence of excited species important to the plasma generation process. For these conditions, two-step ionization via excited species becomes a major contributor to plasma ionization. We find that full ionization of the plasma is obtained in ~2 ps when excited species are included in the chemistry model, as opposed to ~2.5 ps for a chemistry mechanism that does not consider their effect. With excited species, the ionization mode transitions from direct ionization via electron-neutral collisions to direct and stepwise ionization as the plasma generation progresses.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Spectroscopic investigation of electron-beam-induced excitation and ionization of air [Abstract]

Time-dependent visible and near-ultraviolet emission spectroscopy was used to track the presence of excited and ionized states induced as an electron beam transited a cavity filled with air at low pressures. An electron beam was produced in vacuum using a Febetron pulsed-power generator modified to produce a peak voltage of 100 kV, a peak current of 4.5 kA, and a pulse width of 100 ns. The beam electrons then passed through thin anode and pressure foils and transited a cavity filled with dry air at either 0.1 Torr or 1 Torr, exciting and ionizing the air along the way. The spectral measurements were combined with information from electrical, interferometric, and imaging diagnostics to reveal different ionization dynamics for the two cases under study.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Complete collision data set for electrons scattering on molecular hydrogen and its isotopologues: IV. Vibrationally-resolved ionization of the ground and excited electronic states

Here, we present a comprehensive set of vibrationally-resolved cross sections for electron-impact ionization of molecular hydrogen and its isotopologues (H 2 , D 2 , T 2 , HD, HT, and DT) in both the ground and excited electronic states. We apply the adiabatic-nuclei molecular convergent close-coupling (MCCC) method to calculate cross sections from threshold to 1000 eV for ionization of the ground and excited vibrational levels of the X 1 Σ$^{+}_{g}$, B 1 Σ$^{+}_{u}$, C 1 π u , EF 1 Σ$^{+}_{g}$, a 3 Σ$^{+}_{g}$, and c 3 π u electronic states, representing all states with united-atoms-limit principle quantum number n=1–2. The cross sections are presented in graphical form and provided as both numerical values and analytic fit functions in supplementary data files. The data can also be downloaded from the MCCC database at mccc-db.org.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Nuclear Recoil Calibration at Sub-keV Energies in LUX and Its Impact on Dark Matter Search Sensitivity

Dual-phase xenon time projection chamber (TPC) detectors offer heightened sensitivities for dark matter detection across a spectrum of particle masses. To broaden their capability to low-mass dark matter interactions, we investigated the light and charge responses of liquid xenon (LXe) to sub-keV nuclear recoils. Using neutron events from a pulsed Adelphi Deuterium-Deuterium neutron generator, an in situ calibration was conducted on the LUX detector. We demonstrate direct measurements of light and charge yields down to 0.45 keV and 0.27 keV, respectively, both approaching single quanta production, the physical limit of LXe detectors. Furthermore, these results hold significant implications for the future of dual-phase xenon TPCs in detecting low-mass dark matter via nuclear recoils.

Dark matter detectors↗
DOE OSTI2020

Efficient Intermolecular Energy Exchange and Soft-ionization of Water at Nanoplatelet Interfaces

X-ray, energetic photon and electron irradiation can ionize and electronically excite target atoms and molecules. These excitations undergo complicated relaxation and energy transfer processes that ultimately determine the manifold of system responses to the deposited excess energy. In weakly bound gas- and solution-phase samples, intermolecular Coulomb decay (ICD) and electron-transfer mediated decay (ETMD) can occur with neighboring atoms or molecules leading to efficient transfer of the excess energy to the surroundings. In ionic solids such as metal-oxides, intra- and inter-atomic Auger decay produces localized final states that lead to lattice damage and typically removal of cations from the substrate. The relative importance of Auger stimulated damage (ASD) versus ICD and ETMD in micro-solvated nanoparticle interfaces is not known. Though ASD is generally expected, essentially no lattice damage and very efficient ICD and ETMD resulting from ionization and electronic excitation of micro-solvated boehmite (AlOOH) nanoplatelets has been observed. Efficient energy transfer and soft ionization of interfacial molecules is likely a general phenomenon at gas-oxyhydroxide nanoparticle interfaces where the density of states of the ionized chemisorbed species significantly overlap the core hole states of the solid.

Jones, Brant M.↗
DOE OSTI2026

Resonance Ionization Spectroscopy Experiment at Facility for Rare Isotope Beams

This manuscript reports on the commissioning of the Resonance Ionization Spectroscopy Experiment (RISE) at the BEam COoler and LAser spectroscopy (BECOLA) facility at Facility for Rare Isotope Beams (FRIB). The instrument implements the collinear resonance ionization spectroscopy technique for sensitive measurements of isotope shifts and hyperfine structure of short-lived isotopes produced at FRIB. The existing BECOLA beamline was extended to integrate an electrostatic ion-beam bender and an ion detector at ultrahigh vacuum. An injection-seeded titanium-sapphire laser and a multiharmonic pulsed neodymium-doped yttrium aluminum garnet laser were installed to perform resonant excitation and selective ionization. Commissioning tests were performed to demonstrate the capabilities of the instrument by measuring the hyperfine structure of stable 27 Al produced in an offline ion source. The RISE instrument is ready and operational for future studies of short-lived isotopes at FRIB.

Atomic spectra↗
DOE OSTI2021

Auger electron angular distributions following excitation or ionization from the Xe 3d and F 1s levels in xenon difluoride

Linearly polarized synchrotron radiation has been used to record polarization dependent, non-resonant Auger electron spectra of XeF 2 , encompassing the bands due to the xenon M 45 N 1 N 45 , M 45 N 23 N 45 , M 45 N 45 N 45 and M 45 N 45 V and fluorine KVV transitions. Resonantly excited Auger spectra have been measured at photon energies coinciding with the Xe 3d 5/2 → σ* and the overlapped Xe 3d 3/2 /F 1s → σ* excitations in XeF 2 . The non-resonant and resonantly excited spectra have enabled the Auger electron angular distributions, as characterized by the β A parameter, to be determined for the M 45 N 45 N 45 transitions. In the photon energy range over which the Auger electron angular distributions were measured, theoretical results indicate that transitions into the εf continuum channel dominate the Xe 3d photoionization in XeF 2 . In this limit, the theoretical value of the atomic alignment parameter (A 20 ) characterizing the core ionized state becomes constant. This theoretical value has been used to obtain the Auger electron intrinsic anisotropy parameters (α 2 ) from the β A parameters extracted from our non-resonant Auger spectra. For a particular Auger transition, the electron kinetic energy measured in the resonantly excited spectrum is higher than that in the directly ionized spectrum, due to the screening provided by the electron promoted into the σ* orbital. The interpretation of the F KVV Auger band in XeF 2 has been discussed in relation to previously published one-site populations of the doubly charged ions (XeF 2 2+ ). Here, the experimental results show that the ionization energies of the doubly charged states predominantly populated in the decay of a vacancy in the F 1s orbital in XeF 2 tend to be higher than those populated in the decay of a vacancy in the Xe 4d level in XeF 2 .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗