Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Chemical abundances and properties of the ionized gas in NGC 1705

We obtained [O iii] narrow-band imaging and multi-slit MXU spectroscopy of the blue compact dwarf (BCD) galaxy NGC 1705 with FORS2@VLT to derive chemical abundances of planetary nebulae and H ii regions and, more in general, to characterize the properties of the ionized gas. The auroral [O iii]λ4363 line was detected in all but 1 of the 11 analyzed regions, allowing for a direct estimate of their electron temperature. The only object for which the [O iii]λ4363 line was not detected is a possible low-ionization PN, the only one detected in our data. For all the other regions, we derived the abundances of nitrogen, oxygen, neon, sulfur, and argon out to ∼1 kpc from the galaxy center. We detect for the first time in NGC 1705 a negative radial gradient in the oxygen metallicity of −0.24±0.08 dex kpc{sup −1}. The element abundances are all consistent with values reported in the literature for other samples of dwarf irregular and BCD galaxies. However, the average (central) oxygen abundance, 12+log(O/H)=7.96±0.04, is ∼0.26 dex lower than previous literature estimates for NGC 1705 based on the [O iii]λ4363 line. From classical emission line diagnostic diagrams, we exclude a major contribution from shock excitation. On the other hand, the radial behavior of the emission line ratios is consistent with the progressive dilution of radiation with increasing distance from the center of NGC 1705. This suggests that the strongest starburst located within the central ∼150 pc is responsible for the ionization of the gas out to at least ∼1 kpc. The gradual dilution of the radiation with increasing distance from the center reflects the gradual and continuous transition from the highly ionized H ii regions in the proximity of the major starburst into the diffuse ionized gas.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

SOLAR HARD X-RAY SOURCE SIZES IN A BEAM-HEATED AND IONIZED CHROMOSPHERE

Solar flare hard X-rays (HXRs) are produced as bremsstrahlung when an accelerated population of electrons interacts with the dense chromospheric plasma. HXR observations presented by Kontar et al. using the Ramaty High-Energy Solar Spectroscopic Imager have shown that HXR source sizes are three to six times more extended in height than those predicted by the standard collisional thick target model (CTTM). Several possible explanations have been put forward including the multi-threaded nature of flare loops, pitch-angle scattering, and magnetic mirroring. However, the nonuniform ionization (NUI) structure along the path of the electron beam has not been fully explored as a solution to this problem. Ionized plasma is known to be less effective at producing nonthermal bremsstrahlung HXRs when compared to neutral plasma. If the peak HXR emission was produced in a locally ionized region within the chromosphere, the intensity of emission will be preferentially reduced around this peak, resulting in a more extended source. Due to this effect, along with the associated density enhancement in the upper chromosphere, injection of a beam of electrons into a partially ionized plasma should result in an HXR source that is substantially more vertically extended relative to that for a neutral target. Here we present the results of a modification to the CTTM, which takes into account both a localized form of chromospheric NUI and an increased target density. We find 50 keV HXR source widths, with and without the inclusion of a locally ionized region, of ∼3 Mm and ∼0.7 Mm, respectively. This helps to provide a theoretical solution to the currently open question of overly extended HXR sources.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

LABORATORY PHOTO-CHEMISTRY OF PAHs: IONIZATION VERSUS FRAGMENTATION

Interstellar polycyclic aromatic hydrocarbons (PAHs) are expected to be strongly processed by vacuum ultraviolet photons. Here, we report experimental studies on the ionization and fragmentation of coronene (C{sub 24}H{sub 12}), ovalene (C{sub 32}H{sub 14}) and hexa-peri-hexabenzocoronene (HBC; C{sub 42}H{sub 18}) cations by exposure to synchrotron radiation in the range of 8–40 eV. The results show that for small PAH cations such as coronene, fragmentation (H-loss) is more important than ionization. However, as the size increases, ionization becomes more and more important and for the HBC cation, ionization dominates. These results are discussed and it is concluded that, for large PAHs, fragmentation only becomes important when the photon energy has reached the highest ionization potential accessible. This implies that PAHs are even more photo-stable than previously thought. The implications of this experimental study for the photo-chemical evolution of PAHs in the interstellar medium are briefly discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Dosimetric characteristics of the novel 2D ionization chamber array OCTAVIUS Detector 1500

Purpose: The dosimetric properties of the OCTAVIUS Detector 1500 (OD1500) ionization chamber array (PTW-Freiburg, Freiburg, Germany) have been investigated. A comparative study was carried out with the OCTAVIUS Detector 729 and OCTAVIUS Detector 1000 SRS arrays. Methods: The OD1500 array is an air vented ionization chamber array with 1405 detectors in a 27 × 27 cm{sup 2} measurement area arranged in a checkerboard pattern with a chamber-to-chamber distance of 10 mm in each row. A sampling step width of 5 mm can be achieved by merging two measurements shifted by 5 mm, thus fulfilling the Nyquist theorem for intensity modulated dose distributions. The stability, linearity, and dose per pulse dependence were investigated using a Semiflex 31013 chamber (PTW-Freiburg, Freiburg, Germany) as a reference detector. The effective depth of measurement was determined by measuring TPR curves with the array and a Roos chamber type 31004 (PTW-Freiburg, Freiburg, Germany). Comparative output factor measurements were performed with the array, the Semiflex 31010 ionization chamber and the Diode 60012 (both PTW-Freiburg, Freiburg, Germany). The energy dependence of the OD1500 was measured by comparing the array’s readings to those of a Semiflex 31010 ionization chamber for varying mean photon energies at the depth of measurement, applying to the Semiflex chamber readings the correction factor k{sub NR} for nonreference conditions. The Gaussian lateral dose response function of a single array detector was determined by searching the convolution kernel suitable to convert the slit beam profiles measured with a Diode 60012 into those measured with the array’s central chamber. An intensity modulated dose distribution measured with the array was verified by comparing a OD1500 measurement to TPS calculations and film measurements. Results: The stability and interchamber sensitivity variation of the OD1500 array were within ±0.2% and ±0.58%, respectively. Dose linearity was within 1% over the range from 5 to 1000 MU. The effective point of measurement of the OD1500 for dose measurements in RW3 phantoms was determined to be (8.7 ± 0.2) mm below its front surface. Output factors showed deviations below 1% for field sizes exceeding 4 × 4 cm{sup 2}. The dose per pulse dependence was smaller than 0.4% for doses per pulse from 0.2 to 1 mGy. The energy dependence of the array did not exceed ±0.9%. The parameter σ of the Gaussian lateral dose response function was determined as σ{sub 6MV} = (2.07 ± 0.02) mm for 6 MV and σ{sub 15MV} = (2.09 ± 0.02) mm for 15 MV. An IMRT verification showed passing rates well above 90% for a local 3 mm/3% criterion. Conclusions: The OD1500 array’s dosimetric properties showed the applicability of the array for clinical dosimetry with the possibility to increase the spatial sampling frequency and the coverage of a dose distribution with the sensitive areas of ionization chambers by merging two measurements.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2015

Technical Note: Experimental determination of the effective point of measurement of two cylindrical ionization chambers in a clinical proton beam

Purpose: IAEA TRS-398 notes that cylindrical ionization chambers are preferred for reference proton dosimetry. If a cylindrical ionization chamber is used in a phantom to measure the dose as a function of depth, the effective point of measurement (EPOM) must be taken into account. IAEA TRS-398 recommends a displacement of 0.75 times the inner cavity radius (0.75R) for heavy ion beams. Theoretical models by Palmans and by Bhullar and Watchman confirmed this value. However, the experimental results vary from author to author. The purpose of this study is to accurately measure the displacement and explain the past experimental discrepancies. Methods: In this work, we measured the EPOM of cylindrical ionization chambers with high accuracy by comparing the Bragg-peak position obtained with cylindrical ionization chambers (PTW 30013, PTW 31016) to that obtained using a plane-parallel ionization chamber (PTW 34045). Results: The EPOMs of PTW 30013 and 31016 were shifted by 0.92 ± 0.07 R with R = 3.05 mm and 0.90 ± 0.14 R with R = 1.45 mm, respectively, from the reference point toward the source. Conclusions: The EPOMs obtained were greater than the value of 0.75R proposed by the IAEA TRS-398 and the analytical results.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2016

MO-FG-CAMPUS-IeP1-05: New Ionization Chamber Dosimetry of Absorbed Dose to Water in Diagnostic KV X-Ray Beams

Purpose: To develop new ionization chamber dosimetry of absorbed dose to water in diagnostic kV x-ray beams, by using a beam quality conversion factor, kQ, for Co-60 to kV x-ray and an ionization conversion factor for a water-substitute plastic phantom. Methods: kQ was calculated for aluminum half value-layers (Al-HVLs) of 1.5 mm to 8 mm which were generated by kV x-ray beams of 50 to 120 kVp. Twenty-two energy spectra for ten effective energies (Eeff) were calculated by a SpecCalc program. Depth doses in water were calculated at 5 × 5 to 30 × 30 cm{sup 2} fields. Output factors were also obtained from the dose ratio for a 10 × 10 cm{sup 2} field. kQ was obtained for a PTW30013 Former ion chamber. In addition, an ionization conversion factor of the PWDT phantom to water was calculated. All calculations were performed with EGSnrc/cavity code and egs-chamber codes. Results: The x-ray beam energies for 1.5 mm to 8 mm Al-HVLs ranged in Eeff of 25.7 to 54.3 keV. kQ for 1.5 mm to 8 mm Al-HVLs were 0.831 to 0.897, at 1 and 2 cm depths for a 10 × 10 cm2 field. Similarly, output factors for 5 × 5 to 30 × 30 cm{sup 2} fields were 0.937 to 1.033 for 25.7 keV and 0.857 to 1.168 for 54.3 keV. The depth dose in a PWDT phantom decreased up to 5% compared to that in water at depth of ten percent of maximum dose for 1.5 mm Al-HVL. The ionization ratios of water/PWDT phantoms for the PTW30013 chamber were 1.012 to 1.007 for 1.5 mm to 8 mm Al-HVLs at 1 cm depth. Conclusion: It became possible to directly measure the absorbed dose to water with the ionization chamber in diagnostic kV x-ray beams, by using kQ and the PWDT phantom.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2016

ON THE INFERENCE OF THE COSMIC-RAY IONIZATION RATE ζ FROM THE HCO{sup +}-to-DCO{sup +} ABUNDANCE RATIO: THE EFFECT OF NUCLEAR SPIN

The chemistry of dense interstellar regions was analyzed using a time-dependent gas–grain astrochemical simulation and a new chemical network that incorporates deuterated chemistry, taking into account nuclear spin states for the hydrogen chemistry and its deuterated isotopologues. With this new network, the utility of the [HCO{sup +}]/[DCO{sup +}] abundance ratio as a probe of the cosmic-ray ionization rate has been re-examined, with special attention paid to the effect of the initial value of the ortho-to-para ratio (OPR) of molecular hydrogen. After discussing the use of the probe for cold cores, we compare our results with previous theoretical and observational results for a molecular cloud close to the supernova remnant W51C, which is thought to have an enhanced cosmic-ray ionization rate ζ caused by the nearby γ -ray source. In addition, we attempt to use our approach to estimate the cosmic-ray ionization rate for L1174, a dense core with an embedded star. Beyond the previously known sensitivity of [HCO{sup +}]/[DCO{sup +}] to ζ , we demonstrate its additional dependence on the initial OPR and, secondarily, on the age of the source, its temperature, and its density. We conclude that the usefulness of the [HCO{sup +}]/[DCO{sup +}] abundance ratio in constraining the cosmic-ray ionization rate in dense regions increases with the age of the source and the ionization rate as the ratio becomes far less sensitive to the initial value of the OPR.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Evidence for a hard ionizing spectrum from a z = 6.11 stellar population

We present the Magellan/FIRE detection of highly ionized C iv λ1550 and O iii]λ1666 in a deep infrared spectrum of the z = 6.11 gravitationally lensed low-mass galaxy RXC J2248.7-4431-ID3, which has previously known Lyα. No corresponding emission is detected at the expected location of He ii λ1640. The upper limit on He ii, paired with detection of O iii] and C iv, constrains possible ionization scenarios. Production of C iv and O iii] requires ionizing photons of 2.5–3.5 Ryd, but once in that state their multiplet emission is powered by collisional excitation at lower energies (∼0.5 Ryd). As a pure recombination line, He ii emission is powered by 4 Ryd ionizing photons. The data therefore require a spectrum with significant power at 3.5 Ryd but a rapid drop toward 4.0 Ryd. This hard spectrum with a steep drop is characteristic of low-metallicity stellar populations, and less consistent with soft AGN excitation, which features more 4 Ryd photons and hence higher He ii flux. The conclusions based on ratios of metal line detections to helium non-detection are strengthened if the gas metallicity is low. RXJ2248-ID3 adds to the growing handful of reionization-era galaxies with UV emission line ratios distinct from the general z=2--3 population in a way that suggests hard ionizing spectra that do not necessarily originate in AGNs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Above-threshold ionization at laser intensity greater than 10 20 W / cm 2

Here we present experimental observation of above-threshold ionization (ATI) electrons produced by ionization of the neon K shell in a laser field where intensity exceeds 10 20 W/cm 2 . An array of plastic scintillating calorimeter detectors was used to measure the high-energy electrons at four angles in the laser forward direction. Coarse energy resolution was obtained using aluminum filters of several thicknesses to block lower-energy electrons. A threshold intensity around 2×10 20 W/cm 2 is observed for production of energetic ATI electrons in the laser forward direction, with maximum electron energy exceeding 10 MeV. L-shell electrons with energies <1.4 MeV are scattered farther forward along the laser direction than expected. We present comparisons of the measured total electron energies to the predictions of Monte Carlo models employing the ADK-PPT ionization model and the Augst barrier suppression ionization model.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

In Situ Liquid Secondary Ion Mass Spectrometry: A Surprisingly Soft Ionization Process for Investigation of Halide Ion Hydration

The understanding of ion solvation phenomenon is of significance due to their influences on many important chemical, biological and environmental processes. Mass spectrometry (MS) based methods have been used to investigate this topic with molecular insights. As ion-solvent interactions are weak, ionization processes should be as soft as possible in order to retain solvation structures. An in situ liquid secondary ion MS (SIMS) approach developed in our group has been recently utilized in investigations of Li ion solvation in non-aqueous solution and detected a series of solvated Li ions. As traditionally SIMS has long been recognized as a hard ionization process with strong damage occurring at the sputtering interface, it is very interesting to study further how soft in situ liquid SIMS can be. In this work, we used halide ion hydration as an example to compare the ionization performance of in situ liquid SIMS approach with regular electrospray ionization MS (ESI-MS). Results show that although ESI has been recognized as a soft ionization method, nearly no solvated halide ions were detected by ESI-MS analysis, which acquired only strong signals of salt ion clusters. In contrast, in liquid SIMS spectra, a series of obvious hydrated halide ion compositions could be observed. We further evaluated the hydration numbers of halide ions and revealed the effects of the ion size, charge density and polarizability on the hydration phenomenon. Our findings demonstrated that the in situ liquid SIMS approach is surprisingly soft, and expected to have very broad applications on investigation of various ion-solvent interactions and many other interesting chemical processes (e.g., the initial nucleation of nanoparticle formation) in liquid environment.

Zhang, Yanyan↗
DOE OSTI2023

G 0 W 0 Ionization Potentials of First-Row Transition Metal Aqua Ions

Here, we report computations of the vertical ionization potentials within the GW approximation of the near-complete series of first-row transition metal (V–Cu) aqua ions in their most common oxidation states, i.e., V 3+ , Cr 3+ , Cr 2+ , Mn 2+ , Fe 3+ , Fe 2+ , Co 2+ , Ni 2+ , and Cu 2+ . The d-orbital occupancy of these systems spans a broad range from d 2 to d 9 . All of the structures were first optimized at the density functional theory level using a large cluster of explicit water molecules that are embedded in a continuum solvation model. Vertical ionization potentials were computed with the one-shot G 0 W 0 approach on a range of transition metal ion clusters (6, 18, 40, and 60 explicit water molecules), wherein the convergence with respect to the basis set size was evaluated using the systems with 40 water molecules. We assess the results using three different density functional approximations as starting points for the vertical ionization potential calculations, namely, G 0 W 0 @PBE, G 0 W 0 @PBE0, and G 0 W 0 @r 2 SCAN. While the predicted ground-state structures are similar to all three exchange-correlation functionals, the vertical ionization potentials were in closer agreement with experiment when using the G 0 W 0 @PBE0 and G 0 W 0 @r 2 SCAN approaches, with the r 2 SCAN-based calculations being significantly less expensive. Computed bond distances and vertical ionization potentials for all structures are in good agreement with available experimental data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

High efficiency laser resonance ionization of plutonium

Three-step resonance photoionization spectra of plutonium have been studied with Ti:Sapphire lasers for the development of efficient laser ionization schemes for ultra-trace analysis of Pu isotopes by resonance ionization mass spectrometry. We observed eighteen intermediate excited states of even parity in the energy range 35568–36701 cm -1 , thirteen of them have not been previously documented, and a larger number of high-lying excited states and autoionizing states of odd-parity between 48238 and 49510 cm -1 . Three-color, three-photon ionization schemes via six intermediate states were evaluated under similar ion source operating conditions. This led to a highly efficient three-step scheme with an overall ionization efficiency of 51.1±1.3%, which is an order of magnitude improvement over the previously reported ionization efficiency for Pu.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Molecular growth upon ionization of van der Waals clusters containing HCCH and HCN is a pathway to prebiotic molecules

The growth mechanisms of organic molecules in an ionizing environment such as the interstellar medium are not completely understood. Here we examine by means of ab initio molecular dynamics (AIMD) simulations and density functional theory (DFT) computations the possibility of bond formation and molecular growth upon ionization of van der Waals clusters of pure HCN clusters, and mixed clusters of HCN and HCCH, both of which are widespread in the interstellar medium. Ionization of van der Waals clusters can potentially lead to growth in low temperature and low-density environments. Our results show, that upon ionization of the pure HCN clusters, strongly bound stable structures are formed that contain N∙∙∙H bonds, and growth beyond pairwise HCN molecules is seen only in a small percentage of cases. In contrast, mixed clusters, where HCCH is preferentially ionized over HCN, can grow up to 3 or 4 units long with new carbon–carbon and carbon–nitrogen covalent bonds. Moreover, cyclic molecules formed, such as the radical cation of pyridine, which is a prebiotic molecule. The results presented here are significant as they provide a feasible pathway for molecular growth of small organic molecules containing both carbon and nitrogen in cold and relatively denser environments such as in dense molecular clouds but closer to the photo-dissociation regions, and protoplanetary disks. In the mechanism we propose, first, a neutral van der Waals cluster is formed. Once the cluster is formed it can undergo photoionization which leads to chemical reactivity without any reaction barrier.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Correlation between the gas-phase metallicity and ionization parameter in extragalactic H II regions

The variations of the metallicity and ionization parameter in H II regions are usually thought to be the dominant factors that produce the variations we see in the observed emission line spectra. There is an increasing amount of evidence that these two quantities are physically correlated, although the exact form of this correlation is debatable in the literature. Simulated emission line spectra from photoionized clouds provide important clues about the physical conditions of H II regions and are frequently used for deriving metallicities and ionization parameters. Through a systematic investigation on the assumptions and methodology used in applying photoionization models, we find that the derived correlation has a strong dependence on the choice of model parameters. On the one hand, models that give consistent predictions over multiple emission-line ratios yield a positive correlation between the metallicity and ionization parameter for the general population of H II regions or star-forming galaxies. On the other hand, models that are inconsistent with the data locus in high-dimensional line ratio space yield discrepant correlations when different subsets of line ratios are used in the derivation. The correlation between the metallicity and ionization parameter has a secondary dependence on the surface density of the star formation rate (SFR), with the higher SFR regions showing a higher ionization parameter but weaker correlations. The existence of the positive correlation contradicts the analytical wind-driven bubble model for H II regions. We explore assumptions in both dynamical models and photoionization models, and conclude that there is a potential bias associated with the geometry. However, this is still insufficient to explain the correlation. Mechanisms that suppress the dynamical influence of stellar winds in realistic H II regions might be the key to solving this puzzle, though more sophisticated combinations of dynamical models and photoionization models to test are required.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Evaluation of the exothermicity of the chemi-ionization reaction Sm + O → SmO{sup +} + e{sup −}

The exothermicity of the chemi-ionization reaction Sm + O → SmO{sup +} + e{sup −} has been re-evaluated through the combination of several experimental methods. The thermal reactivity (300–650 K) of Sm{sup +} and SmO{sup +} with a range of species measured using a selected ion flow tube-mass spectrometer apparatus is reported and provides limits for the bond strength of SmO{sup +}, 5.661 eV ≤ D{sub 0}(Sm{sup +}-O) ≤ 6.500 eV. A more precise value is measured to be 5.72{sub 5} ± 0.07 eV, bracketed by the observed reactivity of Sm{sup +} and SmO{sup +} with several species using a guided ion beam tandem mass spectrometer (GIBMS). Combined with the established Sm ionization energy (IE), this value indicates an exothermicity of the title reaction of 0.08 ± 0.07 eV, ∼0.2 eV smaller than previous determinations. In addition, the ionization energy of SmO has been measured by resonantly enhanced two-photon ionization and pulsed-field ionization zero kinetic energy photoelectron spectroscopy to be 5.7427 ± 0.0006 eV, significantly higher than the literature value. Combined with literature bond energies of SmO, this value indicates an exothermicity of the title reaction of 0.14 ± 0.17 eV, independent from and in agreement with the GIBMS result presented here. The evaluated thermochemistry also suggests that D{sub 0}(SmO) = 5.83 ± 0.07 eV, consistent with but more precise than the literature values. Implications of these results for interpretation of chemical release experiments in the thermosphere are discussed.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Study of self-interaction errors in density functional predictions of dipole polarizabilities and ionization energies of water clusters using Perdew-Zunger and locally scaled self-interaction corrected methods

Here, we studied the effects of self-interaction error (SIE) on the static dipole polarizabilities of water clusters modelled with three increasingly sophisticated, non-empirical density functional approximations (DFAs), viz. the local spin density approximation (LDA), the Perdew-Burke-Ernzherof (PBE) generalized-gradient approximation (GGA), and the strongly constrained and appropriately normed (SCAN) meta-GGA, using the Perdew-Zunger self-interaction-correction (PZ-SIC) energy functional in the Fermi-Lowdin orbital SIC (FLO-SIC) framework. Our results show that while all three DFAs overestimate the cluster polarizabilities, the description systematically improves from LDA to PBE to SCAN. The self-correlation free SCAN predicts polarizabilities quite accurately with a mean absolute error (MAE) of 0.58 Bohr 3 with respect to coupled cluster singles and doubles (CCSD) values. Removing SIE using PZ-SIC correctly reduces the DFA polarizabilities, but over-corrects, resulting in underestimated polarizabilities in SIC-LDA, -PBE, and -SCAN. Finally, we applied a recently proposed local-scaling SIC (LSIC) method using a quasi self-consistent scheme and using the kinetic energy density ratio as an iso-orbital indicator. The results show that the LSIC polarizabilities are in excellent agreement with mean absolute error of 0.08 Bohr 3 for LSIC-LDA and 0.06 Bohr 3 for LSIC-PBE with most recent CCSD polarizabilities. Likewise, the ionization energy estimates as an absolute of highest occupied energy eigenvalue predicted by LSIC are also in excellent agreement with CCSD(T) ionization energies with MAE of 0.4 eV for LSIC-LDA and 0.04 eV for LSIC-PBE. The LSIC-LDA predictions of ionization energies are comparable to the reported GW ionization energies while the LSIC-PBE ionization energies are more accurate than reported GW results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A discussion on various experimental methods of impact ionization coefficient measurement in GaN

Impact ionization coefficients play a critical role in semiconductors. In addition to silicon, silicon carbide and gallium nitride are important semiconductors that are being seen more as mainstream semiconductor technologies. As a reflection of the maturity of these semiconductors, predictive modeling has become essential to device and circuit designers, and impact ionization coefficients play a key role here. Recently, several studies have measured impact ionization coefficients. We dedicated the first part of our study to comparing three experimental methods to estimate impact ionization coefficients in GaN, which are all based on photomultiplication but feature characteristic differences. The first method inserts an InGaN hole-injection layer, the accuracy of which is challenged by the dominance of ionization in InGaN, leading to possible overestimation of the coefficients. The second method utilizes the Franz–Keldysh effect for hole injection but not for electrons, where the mixed injection of induced carriers would require a margin of error. The third method uses complementary p–n and n–p structures that have been at the basis of this estimation in Si and SiC and leans on the assumption of a constant electric field, and any deviation would require a margin of error. In the second part of our study, we evaluated the models using recent experimental data from diodes demonstrating avalanche breakdown.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Efficient numerical algorithm for multi-level ionization of high-atomic-number gases

An efficient numerical algorithm for laser driven multi-level ionization of high-atomic-number gases is proposed and implemented in an electromagnetic particle-in-cell code SPACE. The algorithm is based on analytical solutions to the system of differential equations describing ionization evolution. Using analytical solutions resolves the multiscale issue of ionization due to different characteristic time scales of ionization processes and the main code time step. Algorithm efficiency and memory requirements are significantly improved by using a locally reduced system of differential equations. The algorithm also assigns proper orbital quantum numbers and their projections to ionization states. The algorithm is verified and validated using experimental data.

Cheng, A. (ORCID:000000021945282X)↗