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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Reirradiation and Post-reirradiation Heating Tests of Loose AGR-2 TRISO Particles and AGR-3/4 Fuel Compacts

To address the lack of data on the behavior of short-lived fission products I-131 (t1/2 = 8.02 d) and Xe-133 (t1/2 = 5.24 d) in the TRISO fuel system, loose AGR-2 particles and kernels were reirradiated in NRAD and subjected to post-reirradiation heating in the FACS furnace. This provided data on the release of fission products from exposed kernels, and the results were used to establish FACS condensation plate collection efficiencies for temperatures of 1000, 1200, and 1400°C where previously, the only collection efficiencies were for 1600°C tests. These new collection efficiencies were then applied to the NRAD-FACS tests of entire AGR-3/4 fuel compacts. Understanding the relative behavior of short-lived I-131, for example, is important because it is a significant contributor to offsite dose during postulated accidents, and Xe-133 has previously been used as a conservative indicator of I-131 behavior. These data will be used to support refinement of fission product transport models and HTGR source-term analyses.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2026

INL Intern Poster Session

Characterization of off-gas constituents from nuclear fuel reprocessing can be measured using a residual gas analyzer. Characterization of this off-gas is important in a closed fuel cycle, where gasses such as Nox, Kr, I, and C-14 need to be removed from reprocessing plants to meet regulatory requirements. Both Kr and Xe have low chemical reactivity, making capture and separation difficult. Solid sorbents can be used to capture these gases as an alternative to cryogenic distillation, which is energy intensive and hazardous. AgZ-PAN and HZ-PAN are two solid sorbents that have demonstrated selective capture of Xe and Kr. A residual gas analyzer can be used to obtain breakthrough curves that demonstrate how well this adsorption and separation occur. The breakthrough curve is dependent on packing density, column size, and flow rate. Data obtained from the RGA was verified with a gas chromatographer.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

nEXO: neutrinoless double beta decay search beyond 10 28 year half-life sensitivity

The nEXO neutrinoless double beta (0νββ) decay experiment is designed to use a time projection chamber and 5000 kg of isotopically enriched liquid xenon to search for the decay in 136 Xe. Progress in the detector design, paired with higher fidelity in its simulation and an advanced data analysis, based on the one used for the final results of EXO-200, produce a sensitivity prediction that exceeds the half-life of 10 28 years. Specifically, improvements have been made in the understanding of production of scintillation photons and charge as well as of their transport and reconstruction in the detector. The more detailed knowledge of the detector construction has been paired with more assays for trace radioactivity in different materials. In particular, the use of custom electroformed copper is now incorporated in the design, leading to a substantial reduction in backgrounds from the intrinsic radioactivity of detector materials. Furthermore, a number of assumptions from previous sensitivity projections have gained further support from interim work validating the nEXO experiment concept. Together these improvements and updates suggest that the nEXO experiment will reach a half-life sensitivity of 1.35 × 10 28 yr at 90% confidence level in 10 years of data taking, covering the parameter space associated with the inverted neutrino mass ordering, along with a significant portion of the parameter space for the normal ordering scenario, for almost all nuclear matrix elements. Furthermore, the effects of backgrounds deviating from the nominal values used for the projections are also illustrated, concluding that the nEXO design is robust against a number of imperfections of the model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Neutrinoless double beta decay sensitivity of the XLZD rare event observatory

The XLZD collaboration is developing a two-phase xenon time projection chamber with an active mass of 60–80 t capable of probing the remaining weakly interacting massive particle-nucleon interaction parameter space down to the so-called neutrino fog. In this work we show that, based on the performance of currently operating detectors using the same technology and a realistic reduction of radioactivity in detector materials, such an experiment will also be able to competitively search for neutrinoless double beta decay in 136 Xe using a natural-abundance xenon target. XLZD can reach a 3σ discovery potential half-life of 5.7 × 10 27 years (and a 90% CL exclusion of 1.3 × 10 28 years) with 10 years of data taking, corresponding to a Majorana mass range of 7.3–31.3 meV (4.8–20.5 meV). XLZD will thus exclude the inverted neutrino mass ordering parameter space and will start to probe the normal ordering region for most of the nuclear matrix elements commonly considered by the community.

2-phase xenon TPCs↗
DOE OSTI2020

Materials Data on Sb4Xe2F19 by Materials Project

(Xe)2Sb4F19 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four xenon molecules and two Sb4F19 clusters. In each Sb4F19 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share a cornercorner with one SbF6 octahedra and a cornercorner with one SbF5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–F bond distances ranging from 1.88–2.09 Å. In the second Sb site, Sb is bonded to five F atoms to form distorted corner-sharing SbF5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.21 Å. There are ten inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a linear geometry to two equivalent Sb atoms. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4AgP(XeF3)2 by Materials Project

(Xe)2Fe4AgF4PF2 crystallizes in the tetragonal I-4c2 space group. The structure is zero-dimensional and consists of four difluorophosphine molecules, eight xenon molecules, and four Fe4AgF4 clusters. In each Fe4AgF4 cluster, Fe is bonded in a distorted single-bond geometry to one F atom. The Fe–F bond length is 1.85 Å. Ag is bonded in a 4-coordinate geometry to four equivalent F atoms. All Ag–F bond lengths are 2.40 Å. F is bonded in an L-shaped geometry to one Fe and one Ag atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4XeO14 by Materials Project

Xe(Na2O7)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional and consists of four xenon molecules and one Na2O7 framework. In the Na2O7 framework, there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–3.03 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.98 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.35 Å) and one longer (1.38 Å) O–O bond length. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.89 Å) O–O bond length. In the third O site, O is bonded in a distorted trigonal planar geometry to two Na and one O atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to two Na and one O atom. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Na and two equivalent O atoms. In the sixth O site, O is bonded in a distorted see-saw-like geometry to three Na and one O atom. In the seventh O site, O is bonded in a distorted L-shaped geometry to two equivalent Na and two equivalent O atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Structural Damage and Recrystallization Response of Garnet Crystals to Intense Electronic Excitation

Here, the susceptibility to irradiation-induced damage, the fundamental mechanism of the relaxation kinetics, and the corresponding recrystallization effect related to the cation radius ratio are comprehensively investigated for Y 3 Al 5 O 12 and Gd 3 Ga 5 O 12 garnet crystals under 645 MeV Xe 35+ irradiation with different fluences of 5 × 10 11 –3 × 10 12 ions cm –2 . Regarding different lattice distortion and swelling levels, the observed microstructure transformations to disordered and amorphous phases, and corresponding hillock dimensions, consistently confirm that Gd 3 Ga 5 O 12 has a higher susceptibility to radiation damage than Y 3 Al 5 O 12 . Combined with iTS model calculations, although Y 3 Al 5 O 12 has higher atomic temperature and energy deposition than Gd 3 Ga 5 O 12 under the same ion velocity and electronic energy loss, the relatively high thermal conductivity and specific heat coefficient of Y 3 Al 5 O 12 crystals enhance the conduction and dissipation of deposition energy, and Gd 3 Ga 5 O 12 , with a higher cation-radius-ratio (r A /r B ), is more easily damaged to amorphous phase due to the less favorable kinetics of ordering and recovery of a melted track region to the crystalline phase. Additionally, the significant bandgap modification in spectral ranges of 5.88–6.75 eV for Y 3 Al 5 O 12 and 4.83–5.41 eV for Gd 3 Ga 5 O 12 , and the enhancement of defect-assisted-related luminescence are achieved, providing a basis to design novel optoelectronic devices in microelectronics fields.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Tailoring the Electronic Structures and Spectral Properties of ZnO with Irradiation Defects Generated Under Intense Electronic Excitation: A Combined Experimental and DFT Approach

Here, the relationship between the composition of the internal defect states, spectral properties, and correlated electronic structures of wurtzite zinc oxide (ZnO) crystals under 645 MeV Xe 35+ irradiation is systematically investigated, employing experimental characterizations combined with first-principle calculations. Based on the ion irradiation-induced thermal expansion and relaxation processes, the high concentration of vacancy/interstitial defects produced from the transient disordered phase in molten track states trigger photoelectric changes, as follows: i) the generation of internal defect states effectively reduces the intrinsic bandgap (3.25 eV → 2.66 eV); ii) a large number of defective active sites inhibits the recombination between electron–hole pairs, causing dark conductance and photoconductance to increase with increasing damage levels until optimal fluence is achieved. Based on the density functional theory (DFT) with the GGA + U (GGA = generalized gradient approximation) method, the defective models associated with the different electronic structures, density of states, formation energy, and the nature of the chemical bonding are established. The narrowing of the bandgap observed experimentally and the enhancement of carrier concentration originating from the internal electron defect states are qualitatively verified, therefore laying the foundation for designing future nanoscale photoelectronic devices and microelectronics applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Tailoring the Gating Effect of Organic Cage via a Porous Liquid Approach

Porous liquids (PLs) represent a new frontier in material design combining the merits of solid porous host and liquid phase in gas separation and catalysis. Herein, the PL construction approach is harnessed to tailor the gating effect of organic cages toward enhanced gas separation. A type-II fluorinated PL (F-PL) is developed via liquifying a fluorinated organic cage (F-cage) by a fluorinated ionic liquid (F-IL). The F-cage is featured by a small window size (≈5.1 Å), high surface area, good stability under highly ionic conditions, and abundant fluorine moieties. The F-IL possesses high steric hindrance (bulky cation) and structure similarity with the F-cage (fluorinated alkyl chain in the anion). The existing status structure integrity of F-cage in F-IL upon F-PL formation is illustrated via spectroscopy and X-ray-based techniques. The existence of rigid voids in F-PL is illustrated by positron annihilation lifetime spectroscopy (PALS) and the improved gas uptake capacity than F-IL via pressure-swing CO 2 uptake isotherms (0–40) bar. Further, the comparison of the gas uptake behavior (CO 2 , N 2 , CH 4 , and Xe) of F-PL and F-cage, combining the computational simulation, highlights that the PL construction can be leveraged to tune the window size of porous scaffolds, leading to enhanced gas selectivity.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Sub‐5 Ångstrom Porosity Tuning in Calixarene‐Derived Porous Liquids via Supramolecular Complexation Construction

Abstract Sub‐Ångstrom‐level porosity engineering, which is appealing in gas separations, has been demonstrated in solid carbon, polymer, and framework materials but rarely achieved in the liquid phase. In this work, a gas molecular sieving effect in the liquid phase at sub‐5 Ångstrom scale is created via sophisticated porosity tuning in calixarene‐derived porous liquids (PLs). Type II PLs are constructed via supramolecular complexation between the sodium salts of calixarene derivatives and crown ether solvents. The chemical structure variation and assembly behavior of the porous host upon PL construction are monitored by spectroscopy‐, X‐ray‐, and neutron‐scattering techniques. The presence of permanent porosity in calixarene‐derived PLs is verified by pressure swing gas uptake, altered CO 2 physisorption behavior, and molecular simulations. Sub‐5 Ångstrom porosity tuning within the PL phase is achieved by introducing bulky substituted groups on the benzene ring of the calixarene host, which then greatly affects the dynamic motion and transport behavior of CO 2 molecules and the Xe uptake performance. The approach being demonstrated in this work represents a promising pathway to tune and leverage the porosity effect for enhanced gas uptake capacity and selectivity in liquid sorbents.

Li, Errui [Department of Chemistry University of T↗
DOE OSTI2025

Sub-5 Ångstrom Porosity Tuning in Calixarene-Derived Porous Liquids via Supramolecular Complexation Construction

Sub-Ångstrom-level porosity engineering, which is appealing in gas separations, has been demonstrated in solid carbon, polymer, and framework materials but rarely achieved in the liquid phase. In this work, a gas molecular sieving effect in the liquid phase at sub-5 Ångstrom scale is created via sophisticated porosity tuning in calixarene-derived porous liquids (PLs). Type II PLs are constructed via supramolecular complexation between the sodium salts of calixarene derivatives and crown ether solvents. The chemical structure variation and assembly behavior of the porous host upon PL construction are monitored by spectroscopy-, X-ray-, and neutron-scattering techniques. The presence of permanent porosity in calixarene-derived PLs is verified by pressure swing gas uptake, altered CO 2 physisorption behavior, and molecular simulations. Sub-5 Ångstrom porosity tuning within the PL phase is achieved by introducing bulky substituted groups on the benzene ring of the calixarene host, which then greatly affects the dynamic motion and transport behavior of CO 2 molecules and the Xe uptake performance. Further, the approach being demonstrated in this work represents a promising pathway to tune and leverage the porosity effect for enhanced gas uptake capacity and selectivity in liquid sorbents.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Rapid RASER MRI

Conventional Magnetic Resonance Imaging (MRI) relies on high-power Radio-Frequency (RF) pulses to excite nuclear spins and in turn generate NMR signals. These pulses require large high-power RF-amplifiers and cause heat deposition in the tissue, which must be minimized for safety, presenting a growing problem when moving toward ever-higher field MRI. An alternative to RF-pulse excitation is self-excitation of nuclear spins using Radiofrequency Amplification by Stimulated Emission of Radiation (RASER), where the nuclear spins undergo spontaneous transition, without RF excitation, from an over-populated state to a ground state. Here, the feasibility of recording rapid proton RASER MRI images of pyrazine at low concentration (120 mM) with large matrix (128x128 pixels) in as little as 78 ms is demonstrated at 500 MHz (11.7 T). We also recorded a time-series of images using a single bolus hyperpolarized pyrazine highlighting the feasibility of dynamic tracking. Here, the demonstrated approach allows recording MRI scans without transmit-receive electronics of the MRI scanner, which is highly desirable for portable MRI as well as the emerging field of hyperpolarized MRI using, e.g., HP protons, 129 Xe gas or HP 13 C labeled biomolecules as molecular tracers and imaging agents.

MRI↗
DOE OSTI2021

Degradation Diagnostics from the Subsurface of Lithium-Ion Battery Electrodes

Despite the long-established rocking-chair theory of lithium-ion batteries (LIBs), developing novel characterization methodology with higher spatiotemporal resolution facilitates a better understanding of the solid electrolyte interphase studies to shape the reaction mechanisms. In this work, we develop a Xenon ion plasma focused ion beam (Xe + PFIB)-based characterization technique to probe the cross-sectional interface of both ternary cathode and graphite anode electrodes, with the focus on revealing the chemical composition and distribution underneath the electrode surface by in-depth analysis of secondary ions. Particularly, the lithium fluoride is detected in the pristine cathode prior to contact with the electrolyte, reflecting that the electrode degradation is in the form of the loss of lithium inventory during electrode preparation. This degradation is related to the hydrolysis of the cathode material and the decomposition of the PVDF binder. Here, through the quantitative analysis of the transition-metal degradation products, manganese is found to be the dominant element in the newly formed inactive fluoride deposition on the cathode, while no transition metal signal can be found inside the anode electrode. These insights at high resolution implemented via a PFIB-based characterization technique not only enrich the understanding of the degradation mechanism in the LIBs but also identify and enable a high-sensitivity methodology to obtain the chemical survey at the subsurface, which will help remove the capacity-fade observed in most LIBs.

25 ENERGY STORAGE↗
DOE OSTI2020

Degradation in photovoltaic encapsulation strength of attachment: Results of the first PVQAT TG5 artificial weathering study

Delamination of the encapsulant in photovoltaic (PV) module technology results in immediate optical loss and may enable subsequent corrosion or mechanical damage. The effects of artificial weathering were not previously known; therefore, an empirical study was performed to survey the factors most affecting adhesion, including the ultraviolet (UV) source (ie, Xe or fluorescent lamp[s]), the optical filters for the lamp, the chamber temperature, and the relative humidity. Natural weathering was also performed at locations, including the following: Golden, Colorado; Miami, Florida; Phoenix, Arizona; QiongHai, China; Riyadh, Saudi Arabia; and Turpan, China. Specimens were constructed using a laminated glass/poly (ethylene-co-vinyl acetate)/glass geometry. The compressive shear test (CST) was used to quantify the mechanical strength of attachment, taken as a proxy for adhesion. The fractography of select specimens (including cross-sectional optical microscopy) was used to verify the failure mode (delamination or decohesion). Additional analysis of the local solar spectrum as well as the specimen temperature was performed to interpret the results of natural weathering. The goals of this study include to identify the most significant stressors, clarify where strong coupling may occur between stressors, and validate accelerated test results relative to natural weathering. The importance of specimen conditioning (for moisture) and hygrometric degradation as well as the effects of UV degradation are identified in this paper.

14 SOLAR ENERGY↗
DOE OSTI2020

Effect of Ion Irradiation on Amorphous and Crystalline Ge–Se and Their Application as Phase Change Temperature Sensor

Research on phase change materials is predominantly focused on their application as memory devices or for temperature control which requires low phase change temperature. The Ge–Se binary chalcogenide glass system with its wide glass-forming region is a potential candidate for high-temperature and high-radiation phase change applications. In this study, the concept of employing Ge x Se 100– x glasses to monitor high temperature (450–528 °C) using the phase change effect, is reported. Materials selection, device structure, and performance of prototype sensors are analyzed. In addition, the effect of heavy ion irradiation by Xe ions with energies of 200, 600, and 1000 keV (fluence ≈10 14 cm –2 ) on the Ge x Se 100– x ( x = 30, 33, 40) thin films and phase change devices is studied. The irradiation effect on the amorphous and crystalline structure of the thin films is evaluated by Raman spectroscopy and X-ray diffraction (XRD). Although the changes in the structural units of amorphous films are negligible, in crystalline films orthorhombic-GeSe 2 crystals are found to be most affected by irradiation and a new phase, orthorhombic GeSe is found in the thin films after irradiation. The performance of a sensor with an active film of Ge 40 Se 60 is also shown as an example.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2021

Prospects for Surrogate Neutron Capture Measurements with Radioactive Ion Beams and GODDESS

Neutron capture reactions are responsible for the synthesis of almost all of the elements heavier than iron through the slow s-process, that proceeds close to the line of stability, and the rapid r-process, with very neutron-rich waiting points. Uncertainties in (n,γ) rates in neutron rich nuclei, especially near closed neu- tron shells, can have significant impact [1] on the predictions of final abundances for different astrophysical scenarios for the r process. Understanding (n,γ) rates on neutron-rich fission fragments is also important for nuclear forensics and stockpile stewardship science. Ratkiewicz et al. [2 and references therein] has recently demonstrated that the (d,pγ) reaction is a valid surrogate for (n,γ), where the formation of the compound nucleus from the breakup of the deuteron has been calculated in a reaction model and the subsequent measured gamma-decay probabilities are reproduced with standard level density and strength functions in a Bayesian approach. In parallel to the surrogate validation efforts, we have demonstrated that the (d,pγ) reaction can be measured in inverse kinematics with Gammasphere ORRUBA: Dual Detectors for Experimental Structure Studies (GODDESS) [3] where the Gammasphere array of Compton-suppressed HPGe detectors is coupled to the Oak Ridge Rutgers University Barrel Array of position-sensitive silicon strip detectors. During the commissioning campaign we measured the (d,pγ) reaction with 134 Xe and 95 Mo beams, the latter to demonstrate the surrogate method in inverse kinematics. The present talk will present preliminary results from this campaign including γ-decay probabilities and prospects for surrogate (n,γ) measurements with 143 Ba fission-fragment beams.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Demonstration of background rejection using deep convolutional neural networks in the NEXT experiment

Convolutional neural networks (CNNs) are widely used state-of-the-art computer vision tools that are becoming increasingly popular in high-energy physics. In this paper, we attempt to understand the potential of CNNs for event classification in the NEXT experiment, which will search for neutrinoless double-beta decay in $^{136}$Xe. To do so, we demonstrate the usage of CNNs for the identification of electron-positron pair production events, which exhibit a topology similar to that of a neutrinoless double-beta decay event. These events were produced in the NEXT-White high-pressure xenon TPC using 2.6 MeV gamma rays from a $^{228}$Th calibration source. We train a network on Monte Carlo-simulated events and show that, by applying on-the-fly data augmentation, the network can be made robust against differences between simulation and data. The use of CNNs offers significant improvement in signal efficiency and background rejection when compared to previous non-CNN-based analyses.[graphic not available: see fulltext]

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗