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At least 343 records · Page 19

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DOE OSTI2019

Advances in neutral tungsten ultraviolet spectroscopy for the potential benefit to gross erosion diagnosis

A spectral survey of tungsten emission in the ultraviolet region has been completed in the DIII-D tokamak and the CTH torsatron to assess the potential benefit of UV emission for the diagnosis of gross W erosion. Here, a total of 29 W I spectral lines are observed from the two experiments using survey spectrometers between 200 and 400 nm with level identifications provided based on a structure calculation for many of the excited states that produce strong emission lines. Of the 29 observed lines, 20 have not previously been reported in fusion relevant plasmas, including an intense line at 265.65 nm which could be important for benchmarking the frequently exploited line at 400.88 nm. Nearly all of the observed spectral lines decay down to one of the six lowest energy levels for neutral W, which are likely to be long-lived metastable states. The impact of metastable level populations on the W I emission spectrum and any erosion measurement utilizing a spectroscopic technique is potentially significant. Yet, the high density of W I emission in the UV region allows for the possibly of determining the relative metastable fractions and plasma parameters local to the erosion region. Additionally, the lines observed in this work could be used to perform multiple independent gross erosion measurements, leading to more accurate diagnosis of gross tungsten erosion.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2017

Complex structure of the carbon arc discharge for synthesis of nanotubes

Comprehensive non-invasive spectroscopic techniques and electrical measurements of the carbon arc revealed two distinguishable plasma synthesis regions in the radial direction normal to the arc axis. These regions, which are defined as the arc core and the arc periphery, are shown to have very different compositions of carbon species with different densities and temperatures. The colder arc periphery is dominated by carbon diatomic molecules (C 2 ), which are in the minority in the composition of the hot arc core. These differences are due to a highly non-uniform distribution of the arc current, which is mainly conducted through the arc core populated with carbon atoms and ions. Therefore, the ablation of the graphite anode is governed by the arc core, while the formation of carbon molecules occurs in the colder arc periphery. Furthermore, this result is consistent with previous predictions that the plasma environment in the arc periphery is suitable for synthesis of carbon nanotubes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2019

An improved understanding of the roles of atomic processes and power balance in divertor target ion current loss during detachment

The process of divertor detachment, whereby heat and particle fluxes to divertor surfaces are strongly diminished, is required to reduce heat loading and erosion in a magnetic fusion reactor to acceptable levels. In this paper, the physics leading to the decrease of the total divertor ion current ($I_t$), or ‘roll-over’, is experimentally explored on the TCV tokamak through characterization of the location, magnitude and role of the various divertor ion sinks and sources including a complete analysis of particle and power balance. These first measurements of the profiles of divertor ionisation and hydrogenic radiation along the divertor leg are enabled through novel spectroscopic techniques. Over a range in TCV plasma conditions (plasma current and electron density, with/ without impurity-seeding) the $I_t$ roll-over is ascribed to a drop in the divertor ion source; recombination remains small or negligible farther into the detachment process. Further, the ion source reduction is driven by both a reduction in the power available for ionization, $P_{\text{recl}}$, and concurrent increase in the energy required per ionisation, $E_{\text{ion}}$: this effect of power available on the ionization source is often described as ‘power starvation’ (or ‘power limitation’). The detachment threshold is found experimentally (in agreement with analytic model predictions) to be ~$P_{\text{recl}}/I_tE_{\text{ion}}$ ~ 2, corresponding to a target electron temperature, $T_t ~ E_{\text{ion}}/γ$ where $\gamma$ is the sheath transmission coefficient. The target pressure reduction, required to reduce the target ion current, is driven both by volumetric momentum loss as well as upstream pressure loss. The measured evolution through detachment of the divertor profile of various ion sources/ sinks as well as power losses are quantitatively reproduced through full 2D SOLPS modelling through the detachment process as the upstream density is varied.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Breath analysis by ultra-sensitive broadband laser spectroscopy detects SARS-CoV-2 infection

Rapid testing is essential to fighting pandemics such as coronavirus disease 2019 (COVID-19), the disease caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Exhaled human breath contains multiple volatile molecules providing powerful potential for non-invasive diagnosis of diverse medical conditions. We investigated breath detection of SARS-CoV-2 infection using cavity-enhanced direct frequency comb spectroscopy (CE-DFCS), a state-of-the-art laser spectroscopic technique capable of a real-time massive collection of broadband molecular absorption features at ro-vibrational quantum state resolution and at parts-per-trillion volume detection sensitivity. Using a total of 170 individual breath samples (83 positive and 87 negative with SARS-CoV-2 based on reverse transcription polymerase chain reaction tests), we report excellent discrimination capability for SARS-CoV-2 infection with an area under the receiver-operating-characteristics curve of 0.849(4). Our results support the development of CE-DFCS as an alternative, rapid, non-invasive test for COVID-19 and highlight its remarkable potential for optical diagnoses of diverse biological conditions and disease states.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2025

Precision Local Burnup Assessment Through Dynamic Peak Fitting in Atom Probe Tomography for Depleted, Enriched, and Irradiated Metallic and Ceramic Fuels

Abstract Burnup estimation in nuclear fuels is vital for evaluating fuel performance, transportation, and safe fuel storage. Accurate assessments of burnup from service period and spent fuels involve tracking the consumption of fissile isotopes of uranium (U) offering a direct insight into energy changes within the fuels especially for thermal spectrum reactors. In current approach, mass spectroscopic technique in atom probe tomography (APT) is utilized for accurate quantification of U isotopes. Quantification of U peaks in mass spectrum is performed on asymmetric shapes due to delayed signals, known as thermal tails, particularly for poorly conducting samples analyzed in laser mode. In this study, we introduce a novel quantification tool for isotopic analysis from APT datasets by developing a fitting algorithm based on shapes of the peaks. A MATLAB-based dynamic peak fitting toolbox is developed and designed to adapt to various peak shapes, ensuring accurate quantification of U isotopes. The effectiveness of this approach is demonstrated in standard Ni-Cr sample, depleted and enriched U samples, and U-based fuels with different burnup levels. The viability of this approach for isotopic quantification is demonstrated on both metallic and ceramic fuels.

Burnup↗

DOE OSTI2022

Elucidation of complex respiratory chains: a straightforward strategy to monitor electron transfer between cytochromes

Abstract Cytochromes are electron transfer (ET) proteins essential in various biological systems, playing crucial roles in the respiratory chains of bacteria. These proteins are particularly abundant in electrogenic microorganisms and are responsible for the efficient delivery of electrons to the cells’ exterior. The capability of sending electrons outside the cells open new avenues to be explored for emerging biotechnological applications in bioremediation, microbial electrosynthesis, and bioenergy fields. To develop these applications, it is critical to identify the different redox partners and to elucidate the stepwise ET along the respiratory paths. However, investigating direct ET events between proteins with identical features in nearly all spectroscopic techniques is extremely challenging. Nuclear magnetic resonance (NMR) spectroscopy offers the possibility to overcome this difficulty by analysing the alterations of the spectral signatures of each protein caused by electron exchange events. The uncrowded NMR spectral regions containing the heme resonances of the cytochromes display unique and distinct signatures in the reduced and oxidized states, which can be explored to monitor ET within the redox complex. In this study, we present a strategy for a fast and straightforward monitorization of ET between c-type cytochromes, using as model a triheme periplasmic cytochrome and a membrane-associated monoheme cytochrome from the electrogenic bacterium Geobacter sulfurreducens. The comparison between the 1D 1H NMR spectra obtained for samples containing the two cytochromes and for samples containing the individual proteins clearly demonstrated a unidirectional ET within the redox complex. This strategy provides a simple and straightforward means to elucidate complex biologic respiratory ET chains.

Morgado, Leonor (ORCID:0000000237605180)↗

DOE OSTI2018

Search for thermal X-ray features from the Crab nebula with the Hitomi soft X-ray spectrometer*

The Crab nebula originated from a core-collapse supernova (SN) explosion observed in 1054 A.D. When viewed as a supernova remnant (SNR), it has an anomalously low observed ejecta mass and kinetic energy for an Fe-core collapse SN. Intensive searches were made for a massive shell that solves this discrepancy, but none has been detected. An alternative idea is that the SN1054 is an electron-capture (EC) explosion with a lower explosion energy by an order of magnitude than Fe-core collapse SNe. In the X-rays, imaging searches were performed for the plasma emission from the shell in the Crab outskirts to set a stringent upper limit to the X-ray emitting mass. However, the extreme brightness of the source hampers access to its vicinity. We thus employed spectroscopic technique using the X-ray micro-calorimeter onboard the Hitomi satellite. By exploiting its superb energy resolution, we set an upper limit for emission or absorption features from yet undetected thermal plasma in the 2–12 keV range. We also re-evaluated the existing Chandra and XMM-Newton data. By assembling these results, a new upper limit was obtained for the X-ray plasma mass of ≲1 M⊙ for a wide range of assumed shell radius, size, and plasma temperature both in and out of the collisional equilibrium. To compare with the observation, we further performed hydrodynamic simulations of the Crab SNR for two SN models (Fe-core versus EC) under two SN environments (uniform ISM versus progenitor wind). We found that the observed mass limit can be compatible with both SN models if the SN environment has a low density of ≲ 0.03 cm -3 (Fe core) or ≲ 0.1 cm -3 (EC) for the uniform density, or a progenitor wind density somewhat less than that provided by a mass loss rate of 10 -5 M⊙ yr -1 at 20 km s -1 for the wind environment.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2019

Transient absorption spectroscopy using high harmonic generation: a review of ultrafast X-ray dynamics in molecules and solids

Attosecond science paved the way to observing nuclear and electronic dynamics in real time and has begun to expand beyond its traditional grounds. Among several spectroscopic techniques, X-ray transient absorption spectroscopy has become key in understanding matter on ultrafast time scales. Here, we illustrate the capabilities of this unique tool through a number of iconic experiments. We outline how coherent broadband X-ray radiation, emitted in high-harmonic generation, can be used to follow dynamics in increasingly complex systems. Experiments performed in both molecules and solids are discussed at length, on time scales ranging from attoseconds to picoseconds, and in perturbative or strong-field excitation regimes. This article is part of the theme issue 'Measurement of ultrafast electronic and structural dynamics with X-rays'.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2020

High-resolution analogue of time-domain phonon spectroscopy in the transmission electron microscope

Femtosecond photoexcitation of semiconducting materials leads to the generation of coherent acoustic phonons (CAPs), the behaviours of which are linked to intrinsic and engineered electronic, optical and structural properties. While often studied with pump-probe spectroscopic techniques, the influence of nanoscale structure and morphology on CAP dynamics can be challenging to resolve with these all-optical methods. Here, we used ultrafast electron microscopy (UEM) to resolve variations in CAP dynamics caused by differences in the degree of crystallinity in as-prepared and annealed GaAs lamellae. Following in situ femtosecond photoexcitation, we directly imaged the generation and propagation dynamics of hypersonic CAPs in a mostly amorphous and, following an in situ photothermal anneal, a mostly crystalline lamella. Subtle differences in both the initial hypersonic velocities and the asymptotic relaxation behaviours were resolved via construction of space-time contour plots from phonon wavefronts. Comparison to bulk sound velocities in crystalline and amorphous GaAs reveals the influence of the mixed amorphous-crystalline morphology on CAP dispersion behaviours. Further, an increase in the asymptotic velocity following annealing establishes the sensitivity of quantitative UEM imaging to both structural and compositional variations through differences in bonding and elasticity. Lastly, implications of extending the methods and results reported here to elucidating correlated electronic, optical and structural behaviours in semiconducting materials are discussed.

42 ENGINEERING↗

DOE OSTI2020

Glide-resolved photoemission spectroscopy: Measuring topological invariants in nonsymmorphic space groups

The two classes of 3D, time-reversal-invariant insulators are known to subdivide into four classes in the presence of glide symmetry. Here, we extend this classification of insulators to include glide-symmetric Weyl metals and find a finer $\mathbb{Z}_4 ⊕\mathbb {Z}$ classification. We further elucidate the smoking-gun experimental signature of each class in the photoemission spectroscopy of surface states. Measuring the $\mathbb{Z}_4$ topological invariant by photoemission relies on identifying the glide representation of the initial Bloch state before photoexcitation—we show how this is accomplished with relativistic selection rules, combined with standard spectroscopic techniques to resolve both momentum and spin. In this work, our method relies on a spin-momentum locking that is characteristic of all glide-symmetric solids (inclusive of insulators and metals in trivial and topological categories). As an orthogonal application, given a glide-symmetric solid with an ideally symmetric surface, we may utilize this spin-momentum locking to generate a source of fully spin-polarized photoelectrons, which have diverse applications in solid-state spectroscopy. Our ab initio calculations predict Ba 2 Pb, stressed Na 3 Bi, and KHgSb to realize all three, nontrivial insulating phases in the $\mathbb{Z}_4$ classification.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Search for the 1/2 + intruder state in 35 P

The excitation energy of deformed intruder states (specifically the 2p2h bandhead) as a function of proton number Z along N = 20 is of interest both in terms of better understanding the evolution of nuclear structure between spherical Ca 40 and the Island of Inversion nuclei, and for benchmarking theoretical descriptions in this region. At the center of the N = 20 Island of Inversion, the n p n h (where n = 2 , 4 , 6 ) neutron excitations across a diminished N = 20 gap result in deformed and collective ground states, as observed in Mg 32 . In heavier isotones, n p n h excitations do not dominate in the ground states but are present in the relatively low-lying level schemes. With the aim of identifying the expected 2 p 2 h x s 1 / 2 + state in P 35 , the only N = 20 isotone for which the neutron 2p2h excitation bandhead has not yet been identified, the S 36 ( d , He 3 ) P 35 reaction has been revisited in inverse kinematics with the HELical Orbit Spectrometer (HELIOS) at the Argonne Tandem Linac Accelerator System (ATLAS). While a candidate state has not been located, an upper limit for the transfer reaction cross section to populate such a configuration within a 2.5 to 3.6 MeV energy range provides a stringent constraint on the wave function compositions in both S 36 and P 35 .

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

New constraints on sodium production in globular clusters from the Na 23 ( He 3 , d ) Mg 24 reaction

The star-to-star anticorrelation of sodium and oxygen is a defining feature of globular clusters, but, to date, the astrophysical site responsible for this unique chemical signature remains unknown. Sodium enrichment within these clusters depends sensitively on reaction rate of the sodium destroying reactions 23 Na(p, γ) and 23 Na(p,α). In this paper, we report the results of a 23 Na( 3 He,d) 24 Mg transfer reaction carried out at Triangle Universities Nuclear Laboratory using a 21 MeV 3 He beam. Astrophysically relevant states in 24 Mg between 11 < E x < 12 MeV were studied using high-resolution magnetic spectroscopy, thereby allowing the extraction of excitation energies and spectroscopic factors. Bayesian methods are combined with the distorted wave Born approximation to assign statistically meaningful uncertainties to the extracted spectroscopic factors. For the first time, these uncertainties are propagated through to the estimation of proton partial widths. Our experimental data are used to calculate the reaction rate. The impact of the new rates are investigated using asymptotic giant branch star models. Furthermore, it is found that while the astrophysical conditions still dominate the total uncertainty, intramodel variations on sodium production from the 23 Na(p, γ) and 23 Na(p,α) reaction channels are a lingering source of uncertainty.

20 ≤ A ≤ 38↗

DOE OSTI2021

Ab initio modeling and experimental investigation of Fe 2 P by DFT and spin spectroscopies

Fe 2 P alloys have been identified as promising candidates for magnetic refrigeration at room-temperature and for custom magnetostatic applications. The intent of this study is to accurately characterize the magnetic ground state of the parent compound, Fe 2 P, with two spectroscopic techniques, μSR and NMR, in order to provide solid bases for further experimental analysis of Fe 2 P-type transition metal based alloys. Herein, we perform zero applied field measurements using both techniques below the ferromagnetic transition T C = 220 K. The experimental results are reproduced and interpreted using first principles simulations, validating this approach for quantitative estimates in alloys of interest for technological applications.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Structural tunability and origin of two-level systems in amorphous silicon

Amorphous silicon films prepared by electron-beam evaporation have systematically and substantially greater atomic density for higher thickness, higher growth temperature, and slower deposition rate, reaching the density of crystalline Si when films of thickness greater than ~300 nm are grown at 425 °C and at <1 Å/s. Here, a combination of spectroscopic techniques provide insight into atomic disorder, local strains, dangling bonds, and nanovoids. Electron diffraction shows that the short-range order of the amorphous silicon is similar at all growth temperatures, but fluctuation electron microscopy shows that films grown above room temperature show a form of medium-range order not previously observed in amorphous silicon. Atomic disorder and local strain obtained from Raman spectroscopy are reduced with increasing growth temperature and show a nonmonotonic dependence on thickness. Dangling bond density decreases with increasing growth temperature and is only mildly dependent on thickness. Positron annihilation Doppler broadening spectroscopy and electron energy loss spectroscopy show that nanovoids, and not density variations within the network, are responsible for reduced atomic density. Specific heat and mechanical loss measurements, which quantify the density of tunneling two-level systems, in combination with the structural data, suggest that two-level systems in amorphous silicon films are associated with nanovoids and their surroundings, which are in essence loosely bonded regions where atoms are less constrained.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Time-resolved X-ray Spectroscopy from the Atomic Orbital Ground State Up

X-ray spectroscopy has been a key method to determine ground and excited state properties of quantum materials with atomic specificity. Now, new x-ray facilities are opening the door to the study of pump-probe x-ray spectroscopy - specifically time-resolved x-ray absorption (trXAS) and time-resolved resonant inelastic x-ray scattering (trRIXS). In this paper we will present simulations of each of these spectroscopies using a time-domain full atomic multiplet, charge transfer Hamiltonian, adapted to study the properties of a generalized cluster model including a central transition metal ion caged by ligand atoms in a planar geometry. The numerically evaluated trXAS and trRIXS cross-sections for representative electron configurations 3d9 and 3d8 demonstrate the insights that can be obtained from charge transfer pumping, and how this nonequilibrium process affects ground and excited state properties. The straightforward characterization of the excitations in these systems, based on our analysis of the simulations, can serve as a benchmark for future experiments, as access to these time-resolved spectroscopic techniques becomes more widely available.

Jost, Daniel↗

DOE OSTI2017

Synthesis and Crystal Structure of Di-μ-chlorido-bis{chlorido[4-ethyl-N-(pyridin-2-ylmethylidene-κN)aniline-κN]mercury(II)}

The centrosymmetric dinuclear title complex [Hg{sub 2}Cl{sub 4}(dip){sub 2}] was synthesized using the Schiff base bidentate ligand (E)-4-ethyl-N-(pyridine-2-ylmethylene)benzeneamine (dip) and mercury(II) chloride salts. It has been characterized by elemental analysis, X-ray diffraction, and UV-Visible and infrared spectroscopic techniques. The X-ray analysis shows that the title compound crystallizes in the monoclinic sp. gr. P2{sub 1}/n, Z = 2 with a = 7.8233(17) Å, b = 15.178(3) Å, c = 12.559(3) Å, β = 97.021(3)°. The Hg(II) ion has a distorted trigonal–bipyramidal coordination environment formed by the bischelating N-heterocyclic ligands, two bridging Cl atoms and one terminal Cl atom.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

Influence of Substrate Misorientation on the Composition and the Structural and Photoluminescence Properties of Epitaxial Layers Grown on GaAs(100)

The influence of the degree of misorientation and treatment of a GaAs substrate on the structural and optical characteristics of homoepitaxial GaAs/GaAs(100) structures grown by metal–organic chemicalvapor deposition is studied. From the data obtained by a series of structural and spectroscopic techniques, it is shown that the degree of deviation of the substrate from the exact orientation towards the [110] direction by an angle of up to 4° brings about stepwise growth of the GaAs film in the initial stage and a further increase in the degree of misorienration towards the [110] direction to 10° results in an increase in the number of structural defects in the epitaxial film. At the same time, the samples of homoepitaxial structures grown by metal–organic chemical-vapor deposition on GaAs(100) substrates misoriented by 4° towards the [110] direction possess the highest photoluminescence efficiency; it is ~15% higher than the corresponding quantity for structures grown on precisely oriented GaAs(100) substrates. Preliminary polishing of the GaAs substrate (removal of an oxide layer) also yields the intensification of photoluminescence emission compared to emission in the case of an unpolished substrate of the same type. For samples grown on substrates misoriented by 4°, such an increase in the photoluminescence efficiency is ~30%.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Chapter 14: Spectroscopy of Ground- and Excited-State Charge Carriers in Single-Wall Carbon Nanotubes

A host of both natural processes and man-made technologies rely upon the flow of electronic charge to transport and inter-convert energy over widely varying time scales. Semiconductor-based technologies rely upon careful control over both the ground-state densities of electrons or holes (in n- or p-type semiconductors, respectively) and the dynamic processes that occur for minority and/or majority charge carriers in the excited state. Single-walled carbon nanotubes (SWCNTs) have now been demonstrated as useful elements in a wide range of energy conversion (and other) technologies, including photovoltaics, thermoelectrics, digital logic, and quantum information processing. Elucidating the fundamental mechanisms at play in these technologies hinges upon a deep understanding of the energies and densities of energetic species (e.g. charge carriers, excitons, phonons) and the dynamic processes that define the interconversion between these species when the SWCNTs are exposed to perturbations (e.g. illumination, heat, bias). As such, a large body of work has been devoted to spectroscopic measurements of electrons and holes in SWCNTs over a broad range of energy and timescales. In this chapter, we discuss some critical aspects of using spectroscopic techniques to probe charge carriers in both the ground and excited state of SWCNTs, with a particular focus on recent experiments involving highly enriched semiconducting SWCNTs.

36 MATERIALS SCIENCE↗