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Results for “IONIZATION POTENTIAL”

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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
NASA NTRS2004

Density, Velocity and Ionization Structure in Accretion-Disc Winds

This was a project to exploit the unique capabilities of FUSE to monitor variations in the wind- formed spectral lines of the luminous, low-inclination, cataclysmic variables(CV) -- RW Sex. (The original proposal contained two additional objects but these were not approved.) These observations were intended to allow us to determine the relative roles of density and ionization state changes in the outflow and to search for spectroscopic signatures of stochastic small-scale structure and shocked gas. By monitoring the temporal behavior of blue-ward extended absorption lines with a wide range of ionization potentials and excitation energies, we proposed to track the changing physical conditions in the outflow. We planned to use a new Monte Carlo code to calculate the ionization structure of and radiative transfer through the CV wind. The analysis therefore was intended to establish the wind geometry, kinematics and ionization state, both in a time-averaged sense and as a function of time.

Sonneborn, George↗
DOE OSTI2021

Particle-in-cell Monte Carlo-collision modeling of non-ideal effects in wave-heated dense microplasmas

A computational model for non-ideal plasma effects during the time evolution of a second-stage laser-heated discharge at high pressures is presented. The model extends a classical one-dimensional particle-in-cell Monte Carlo-collision (PIC-MCC) approach coupled with Maxwell's equations for the laser-heating process of a xenon plasma at 300 K temperature and 10–100 bar pressure. Plasma non-ideality resulting from Coulomb coupling at high plasma densities is manifested as a depression in the effective ionization potential of atoms and enhanced collision cross sections. These non-ideal effects are represented using the Ecker–Kröll model in the context of the PIC-MCC approach. We find that full ionization of the plasma is obtained on the picosecond timescale, starting from the skin layer and quickly expanding throughout the domain through an anomalous extension of the skin depth. More critically, we show that the inclusion of the non-ideal plasma effects results in more rapid ionization compared to an ideal plasma, especially at higher pressures. The ionization delay reduction is of the order of a fraction of a picosecond, corresponding to a 16% decrease at 100 bar. As the amplitude of the wave field is lowered, the ionization rate is lowered, making the plasma non-ideality effects more prominent.

Solmaz, Evrim (ORCID:0000000211830881)↗
NASA NTRS1985

Diffusion in the chromosphere and the composition of the solar corona and energetic particles

Composition observations, in the solar photosphere, and in the upper transition region (TR) and corona imply a change of composition of the solar atmosphere somewhere between the photosphere and the upper TR. Heavy elements with first ionization potential (FIP) 9 eV (high-FIP element) are approx. 4 times less abundant in the TR and corona than in the photosphere, as compared to both hydrogen and heavy elements with lower low-FIP elements. A separation is suggested between neutral and ionized elements in a region where the high-FIP elements are mostly neutral, and the low-FIP elements ionized. This occurs in the chromosphere at altitudes above 600 km and below 2000 km above Photosphere. Whether the diffusion processes can explain the observed change in composition is investigated.

Vauclair, S.↗
DOE OSTI2024

N-type molecular doping of a semicrystalline conjugated polymer through cation exchange

Control of electrical doping is indispensable in any semiconductor device, and both efficient hole and electron doping are required for many devices. In organic semiconductors, however, electron doping has been essentially more problematic compared to hole doping because in general organic semiconductors have low electron affinities and require dopants with low ionization potentials that are often air-sensitive. Here, we adapt an efficient molecular doping method, so-called ion-exchange doping, to dope electrons in a polymeric semiconductor. We initially reduce the polymeric semiconductor using one electron transfer from molecular dopants, and then the ionized dopants in the resulting air-unstable films are replaced with secondary ions via cation exchange. Improved ambient stability and crystallinity of the doped polymeric semiconductors are achieved when a specific bulky molecular cation was chosen as the secondary ion, compared to conventional methods. The presented strategy can overcome the trade-off relationship between reducing capability and ambient stability in molecular dopants, and a wider selection of dopant ions will help to realize ambient-stable electron conductors.

36 MATERIALS SCIENCE↗
DOE OSTI2022

CLASSY III. The Properties of Starburst-driven Warm Ionized Outflows

We report the results of analyses of galactic outflows in a sample of 45 low-redshift starburst galaxies in the COS Legacy Archive Spectroscopic SurveY (CLASSY), augmented by five additional similar starbursts with Cosmic Origins Spectrograph (COS) data. The outflows are traced by blueshifted absorption lines of metals spanning a wide range of ionization potential. The high quality and broad spectral coverage of CLASSY data enable us to disentangle the absorption due to the static interstellar medium (ISM) from that due to outflows. We further use different line multiplets and doublets to determine the covering fraction, column density, and ionization state as a function of velocity for each outflow. We measure the outflow's mean velocity and velocity width, and find that both correlate in a highly significant way with the star formation rate, galaxy mass, and circular velocity over ranges of four orders of magnitude for the first two properties. We also estimate outflow rates of metals, mass, momentum, and kinetic energy. We find that, at most, only about 20% of silicon created and ejected by supernovae in the starburst is carried out in the warm phase we observe. The outflows' mass-loading factor increases steeply and inversely with both circular and outflow velocity (log–log slope ~–1.6), and reaches ~10 for dwarf galaxies. We find that the outflows typically carry about 10%–100% of the momentum injected by massive stars and about 1%–20% of the kinetic energy. We show that these results place interesting constraints on, and new insights into, models and simulations of galactic winds.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Ionization wave propagation in a He plasma jet in a controlled gas environment

Characterizing ionization wave propagation in low temperature plasma jets is critical to predicting production of reactive species and plasma–surface interactions for biomedical applications and surface functionalization. In this work, results from optical emission and laser induced fluorescence measurements of the ionization wave in a He plasma jet operating in a controlled gas environment are discussed and used for comparison with numerical modeling. Additionally, the ionization wave was observed using ICCD (Intensified Charge Coupled Device) imaging and characterized by time and spatially resolved electron density measurements using laser-collision-induced fluorescence. The plasma jet was initially characterized using pure He (nominally at 200 Torr), while varying pressure and voltage. When operating in pure He, the ionization wave broadly expands exiting the plasma tube. Increasing the operating pressure reduces the speed and isotropic expansion of the ionization wave. Furthermore, the jet operated with a humid He shroud was also studied. The humid He shroud results in the electron density increasing and having an annular profile due to the lower ionization potential of H2O compared to He and localized photoionization in the mixing region. Numerical modeling highlighted the importance of resonance radiation emitted by excited states of He, photoelectron emission from the quartz tube, and the kinetic behavior of the electrons produced by photoionization ahead of the ionization front.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1972

Calculation of electron energy flux distributions in noble gases.

The electron flux spectrum has been calculated over the entire range from delta-ray energies to ionization-potential energies. Estimates based on the Born approximation indicate that electron-gas atom elastic losses can be neglected. Gryzinski's (1965) classical cross sections show that electron-thermalized electron interactions can be ignored. Under those conditions the energy degradation is primarily due to the excitation and ionization of background gas.

Lo, R.↗
DOE OSTI2021

Development, Implementation, and Verification of Partially-Ionized Collisional Multifluid Plasma Models in Drekar

We consider the development of multifluid models for partially ionized multispecies plasmas. The models are composed of a standard set of five-moment fluid equations for each species plus a description of electromagnetics. The most general model considered utilizes a full set of fluid equations for each charge state of each atomic species, plus a set of fluid equations for electrons. The fluid equations are coupled through source terms describing electromagnetic coupling, ionization, recombination, charge exchange, and elastic scattering collisions in the low-density coronal limit. The form of each of these source terms is described in detail, and references for required rate coefficients are identified for a diverse range of atomic species. Initial efforts have been made to extend these models to incorporate some higher-density collisional effects, including ionization potential depression and three- body recombination. Some reductions of the general multifluid model are considered. First, a reduced multifluid model is derived which averages over all of the charge states (including neutrals) of each atomic species in the general multifluid model. The resulting model maintains full consistency with the general multifluid model from which it is derived by leveraging a quasi-steady-state collisional ionization equilibrium assumption to recover the ionization fractions required to make use of the general collision models. Further reductions are briefly considered to derive certain components of a single-fluid magnetohydrodynamics (MHD) model. In this case, a generalized Ohm's law is obtained, and the standard MHD resistivity is expressed in terms of the collisional models used in the general multifluid model. A number of numerical considerations required to obtain robust implementations of these multifluid models are discussed. First, an algebraic flux correction (AFC) stabilization approach for a continuous Galerkin finite element discretization of the multifluid system is described in which the characteristic speeds used in the stabilization of the fluid systems are synchronized across all species in the model. It is demonstrated that this synchronization is crucial in order to obtain a robust discretization of the multifluid system. Additionally, several different formulations are considered for describing the electromagnetics portion of the multifluid system using nodal continuous Galerkin finite element discretizations. The formulations considered include a parabolic divergence cleaning method and an implicit projection method for the traditional curl formulation of Maxwell's equations, a purely- hyperbolic potential-based formulation of Maxwell's equations, and a mixed hyperbolic-elliptic potential-based formulation of Maxwell's equations. Some advantages and disadvantages of each formulation are explored to compare solution robustness and the ease of use of each formulation. Numerical results are presented to demonstrate the accuracy and robustness of various components of our implementation. Analytic solutions for a spatially homogeneous damped plasma oscillation are derived in order to verify the implementation of the source terms for electromagnetic coupling and elastic collisions between fluid species. Ionization balance as a function of electron temperature is evaluated for several atomic species of interest by comparing to steady-state calculations using various sets of ionization and recombination rate coefficients. Several test problems in one and two spatial dimensions are used to demonstrate the accuracy and robustness of the discretization and stabilization approach for the fluid components of the multifluid system. This includes standard test problems for electrostatic and electromagnetic shock tubes in the two-fluid and ideal shock-MHD limits, a cylindrical diocotron instability, and the GEM challenge magnetic reconnection problem. A one-dimensional simplified prototype of an argon gas puff configuration as deployed on Sandia's Z-machine is used as a demonstration to exercise the full range of capabilities associated with the general multifluid model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2002

An ISO and IUE Study of Planetary Nebula NGC 2440

The infrared and ultraviolet spectra of planetary nebula NGC 2440 is presented. The observations were made respectively by the Infrared Space Observatory (ISO) and International Ultraviolet Explorer (IUE) These data, in conjunction with published optical observations have been used to derive electron temperature and density. A trend of electron temperature with ionization potential is found. In particular the electron temperature increases from 11000 to 18000 K with increasing IBM. The electron density has a constant value of 4500/cu cm in agreement with previous determination. The chemical abundance has been derived for the following elements; helium, carbon, nitrogen, oxygen, neon, sulfur and argon. The ionization correction factor turns out to be very small (almost unnecessary) for all species except sulfur.

Salas, J. Bernard↗
NASA NTRS2021

Ionization Efficiency in the Dayside Ionosphere of Mars: Structure and Variability

Ionization efficiency, the ratio between photoelectron impact ionization and primary photoionization, is an important quantity from the perspective of ionospheric energy balance and as a quantity to be parameterized for use in global simulations. We investigate ionization efficiency using MAVEN in situ measurements of solar extreme ultraviolet (EUV) flux, suprathermal electron flux, and neutral density. Its behavior with respect to pressure and solar zenith angle (SZA) is explained by ionization cross-sections and photoabsorption, plus photoelectron transport near the terminator. We find similar ionization efficiencies between the species CO 2 , O, N 2 , and CO, with Argon ∼40% higher, explained largely by its higher ionization potential. Efficiency depends positively on solar activity, increasing by ∼50–100% (depending on season) from low to moderate solar EUV levels, before flattening at higher EUV levels. EUV spectral hardening appears to be responsible for only ∼15% of this increase, the remainder best explained by variability in neutral composition. We find a negligible dependence of ionization efficiency on the strength and direction of crustal magnetic fields. Efficiencies agree poorly with the theoretical model of Nicholson et al. (2009), https://doi.org/10.1111/j.1365-2966.2009.15463.x, possibly reflecting differences in model versus measured solar EUV spectrum and neutral densities. We fit the data to the empirical parameterization of Mendillo et al. (2011), https://doi.org/10.1029/2011ja016865 but find that a single fit cannot capture ionization efficiency behavior across all dayside SZA values. We believe that an empirical model of Mars ionization efficiency will require MAVEN data and validated transport modeling to reach to sufficiently high pressures to capture Mars' photochemical peaks M1 and M2

Robert Lillis↗
DOE OSTI2024

Density functional theory of material design: fundamentals and applications—II

Abstract This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and basics of density functional theory. In DFT-II, we focus on fundamentals of DFT and their implications for the betterment of the theory. We start our presentation with the exact DFT results followed by the concept of exchange-correlation (xc) or Fermi-Coulomb hole and its relationship with xc energy functional. We also provide the exact conditions for the xc-hole, xc-energy and xc-potential along with their physical interpretation. Next, we describe the extension of DFT for non-integer number of electrons, the piecewise linearity of total energy and discontinuity of chemical potential at integer particle numbers, and derivative discontinuity of the xc potential, which has consequences on fundamental gap of solids. After that, we present how one obtains more accurate xc energy functionals by going beyond the LDA. We discuss the gradient expansion approximation (GEA), generalized gradient approximation (GGA), and hybrid functional approaches to designing better xc energy functionals that give accurate total energies. However, these functionals fail to predict properties like the ionization potential and the band gap. Thus, we next describe different methods of modelling these potentials and results of their application for calculation of the band gaps of different solids to highlight accuracy of different xc potentials. Finally, we conclude with a glimpse on orbital-free density functional theory and the machine learning approach.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Analytic Gradients for Equation-of-Motion Coupled Cluster with Single, Double, and Perturbative Triple Excitations

Understanding the process of molecular photoexcitation is crucial in various fields, including drug development, materials science, photovoltaics, and more. The electronic vertical excitation energy is a critical property, for example in determining the singlet-triplet gap of chromophores. However, a full understanding of excited-state processes requires additional explorations of the excited-state potential energy surface and electronic properties, which is greatly aided by the availability of analytic energy gradients. Owing to its robust high accuracy over a wide range of chemical problems, equation-of-motion coupled-cluster with single and double excitations (EOM-CCSD) is a powerful method for predicting excited state properties, and the implementation of analytic gradients of many EOM-CCSD (excitation energies, ionization potentials, electron attachment energies, etc.) along with numerous successful applications high- lights the flexibility of the method. In specific cases where a higher level of accuracy is needed or in more complex electronic structures, the inclusion of triple excitations becomes essential, for example, in the EOM-CCSD* approach of Saeh and Stanton. In this work, we derive and implement for the first time the analytic gradients of EOMEE-CCSD*, which also provides a template for analytic gradients of related ex- cited state methods with perturbative triple excitations. Here, the capabilities of analytic EOMEE-CCSD* gradients are illustrated by several representative examples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

Balloon-borne photoionization mass spectrometer for measurement of stratospheric gases

A balloon-borne photoionization mass spectrometer used to measure stratospheric trace gases is described. Ions are created with photons from high-intensity krypton discharge lamps and a quadrupole mass analyzer is employed for ion identification. Differential pumping is achieved with liquid helium cryopumping. To insure measurement of unperturbed stratospheric air, the entire system is contained in a sealed gondola and the atmospheric sample is taken some distance away during descent. The photoionization technique allows the detection of a low ionization potential constituent, such as nitric oxide, at less than a part in one billion in the presence of the major atmospheric gases and their isotopes. Operation of the mass spectrometer system was demonstrated during a daytime flight from Palestine, Texas on 26 April 1977. The sensitivity achieved and the unique selectivity afforded by this technique offer a capability for trace constituent measurement not possible with the more conventional electron impact ionization approach.

Aikin, A. C.↗
NASA NTRS1975

The depletion of interstellar elements and the interaction between gas and dust in space

Observational data obtained by the Copernicus satellite and ground-based facilities are discussed which show that the depletion of interstellar elements apparently varies with cloud density in the way to be expected if the depletions were due to accretion of gas atoms or ions onto grains. It is shown that the depletion-by-accretion mechanism is supported by a good correlation between depletions and first ionization potentials of the elements (except for lithium, sodium, and potassium) and that this mechanism offers an alternative to the grain-condensation hypothesis in which most of the interstellar medium is required to have been processed through stellar nebulae. It is noted that if the grains do not normally carry positive charges, ion-grain encounters are the most important interactions between gas and dust and may be significant in determining ionization equilibrium, especially if there is a large population of very small grains.

Snow, T. P., Jr.↗
DOE OSTI2020

Electron beam injection from a hollow cathode plasma into a downstream reactive environment: Characterization of secondary plasma production and Si 3 N 4 and Si etching

A material etching system was developed by combining beam electron injection from a direct current (DC) hollow-cathode (HC) electron source with the downstream reactive environment of a remote CF 4 /O 2 low temperature plasma. The energy of the injected beam electrons is controlled using an acceleration electrode biased positively relative to the HC Argon discharge. For an acceleration voltage greater than the ionization potential of Ar, the extracted primary electrons can produce a secondary plasma in the process chamber. We characterized the properties of the secondary plasma by performing Langmuir probe measurements of the electron energy probability function (EEPF) 2.5 cm below the extraction ring. The data indicate the existence of two major groups of electrons, including electrons with a primary beam electron energy which varies as the acceleration voltage is varied, along with low energy electrons produced by ionization of the Ar gas atoms in the process chamber by the injected beam electrons. When combining the HC Ar beam electron with a remote CF 4 /O 2 electron cyclotron wave resonance (ECWR) plasma, the EEPF of both the low energy plasma electron and beam electron components decreases. Additionally, we studied surface etching of Si3N4 and poly-crystalline Si (poly-Si) thin films as a function of process parameters, including the acceleration voltage (0-70 V), discharge current of the HC discharge (1-2 A), pressure (2- 100 mTorr), source to substrate distance (2.5 to 5 cm), and feed gas composition (with or without CF 4 /O 2 ). The direction of the incident beam electrons was perpendicular to the surface. Si 3 N 4 and poly-crystalline silicon etching are seen and indicate an electronneutral synergy effect. No/little remote plasma spontaneous etching was observed for the conditions used in this study, and the etching is confined to the substrate area irradiated by the injected beam electrons. The electron etched Si 3 N 4 surface etching rate profile distribution is confined within a ~30 mm diameter circle, which is slightly broader than the area for which poly-Si etching is seen, and coincides closely with the spatial profile of beam electrons as determined by the Langmuir probe measurements. The magnitude of poly-Si etching rate is by a factor of two times smaller than the Si 3 N 4 etching rate. In this paper, we discuss possible explanations of the data and the role of surface charging.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2018

Element Abundance Ratios in the Quiet Sun Transition Region

Element abundance ratios of magnesium to neon (Mg/Ne) and neon to oxygen (Ne/O) in the transition region of the quiet Sun have been derived by re-assessing previously published data from the Coronal Diagnostic Spectrometer on board the Solar and Heliospheric Observatory in the light of new atomic data. The quiet Sun Mg/Ne ratio is important for assessing the effect of magnetic activity on the mechanism of the first ionization potential (FIP) effect, while the Ne/O ratio can be used to infer the solar photospheric abundance of neon, which cannot be measured directly. The average Mg/Ne ratio is found to be 0.52+/-0.11, which applies over the temperature region 0.2-0.7MK, and is consistent with the earlier study. The Ne/O ratio is, however, about 40%larger, taking the value 0.24+/-0.05 that applies to the temperature range 0.08-0.40MK. The increase is mostly due to changes in ionization and recombination rates that affect the equilibrium ionization balance. If the Ne/O ratio is interpreted as reflecting the photospheric ratio, then the photospheric neon abundance is 8.08+/-0.09 or 8.15+/-0.10 (on a logarithmic scale for which hydrogen is 12), according to whether the oxygen abundances of M.Asplund et al. or E.Caffau et al. are used. The updated photospheric neon abundance implies a Mg/Ne FIP bias for the quiet Sun of 1.6+/-0.6.

transition region↗
DOE OSTI2020

Sputtered p-Type Cu x Zn 1– x S Back Contact to CdTe Solar Cells

As thin-film cadmium telluride (CdTe) solar cells gain prominence, one particular challenge is optimizing contacts and their interfaces to transfer charge without losses in efficiency. Back contact recombination is still significant and will prevent CdTe solar technology from reaching its full potential in device efficiency, and transparent back contacts have not been developed for bifacial solar technology or multijunction solar cells. To address these challenges, here we investigate sputtered Cu x Zn 1– x S as a p-type semi-transparent back contact material to thin-film polycrystalline CdTe solar cells at Cu concentrations x = 0.30, 0.45, and 0.60. This material is selected for its high hole conductivity (160–2120 S cm –1 ), wide optical band gap (2.25–2.75 eV), and variable ionization potential (approximately 6–7 eV) that can be aligned to that of CdTe. We report that without device optimization, CdTe solar cells with these Cu x Zn 1– x S back contacts perform as well as control cells with standard ZnTe:Cu back contacts. We observe no reduction in external quantum efficiency, low contact barrier heights of approximately 0.3 eV, and carrier lifetimes on par with those of baseline CdTe. These cells are relatively stable over one year in air, with V OC and efficiency of the x = 0.30 cell decreasing by only 1 and 3%, respectively. Using scanning electron microscopy and scanning transmission electron microscopy to investigate the Cu x Zn 1– x S/CdTe interface, we demonstrate that the Cu x Zn 1– x S layer segregates into a bilayer of Cu-Te-S and Zn-Cd-S, and thermodynamic reaction calculations support these findings. Despite its bilayer formation, the back contact still functions well. This investigation explains some of the physical mechanisms governing the device stack, inspires future work to understand interfacial chemistry and charge transfer, and elicits optimization to achieve higher-efficiency CdTe cells.

14 SOLAR ENERGY↗
DOE OSTI2023

Ag Alloying in Cu 2– y Ag y Ba(Ge,Sn)Se 4 Films and Photovoltaic Devices

Trigonal Cu 2 BaGe 1–x Sn x Se 4 (CBGTSe) has recently gained interest as a potential photovoltaic absorber to target mitigation of antisite defect formation in Cu 2 ZnSn(S,Se) 4 . This study examines partial substitution of Cu by Ag as a potential approach to tune the properties of Ag-incorporated CBGTSe in the following aspects: 1) phase stability and crystal structure as a function of Ag content; 2) film morphology and grain structure; 3) charge carrier properties; 4) band positions; and 5) charge carrier kinetics and recombination. Up to 20% of Cu can be substituted by Ag in CBGTSe, while above 20% a phase mixture appears. Increasing Ag content induces larger average grain size and reduced hole carrier densities. In contrast, photoelectron spectroscopy and photoluminescence measurements reveal negligible impact of Ag substitution on ionization potential (≈5.4 eV) and electron affinity (≈3.7 eV). Also, Ag content offers negligible impact on carrier lifetimes (few ns). Consistent with these fundamental properties, solar cells based on two different Ag/(Ag + Cu) ratios (≈0% and ≈20%) show comparable power conversion efficiencies (≈2.7–2.8%). Finally, these results indicate that CBGTSe films and solar cells may be less sensitive to Ag substitution compared to Cu 2 ZnSn(S,Se) 4 , at least at the current level of absorber and device optimization.

14 SOLAR ENERGY↗