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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Formation of Surface Impurities on Lithium–Nickel–Manganese–Cobalt Oxides in the Presence of CO 2 and H 2 O

Surface impurities involving parasitic reactions and gas evolution contribute to the degradation of high Ni content LiNi x Mn y Co z O 2 (NMC) cathode materials. The transient kinetic technique of Temporal Analysis of Products (TAP), density functional theory, and infrared spectroscopy have been used to study the formation of surface impurities on varying nickel content NMC materials (NMC811, NMC622, NMC532, NMC433, NMC111) in the presence of CO 2 and H 2 O. CO 2 reactivity on a clean surface as characterized by CO 2 conversion rate in the TAP reactor follows the order: NMC811 > NMC622 > NMC532 > NMC433 > NMC111. The capacity of CO 2 uptake follows a different order: NMC532 > NMC433 > NMC622 > NMC811 > NMC111. Moisture pretreatment slows down the direct CO 2 adsorption process and creates additional active sites for CO 2 adsorption. Electronic structure calculations predict that the (012) surface is more reactive than the ($10\bar{1}4$) surface for CO 2 and H 2 O adsorption. CO 2 adsorption leading to carbonate formation is exothermic with formation of ion pairs. The average CO 2 binding energies on the different materials follow the CO 2 reactivity order. Water hydroxylates the (012) surface and surface OH groups favor bicarbonate formation. Water creates more active sites for CO 2 adsorption on the ($10\bar{1}4$) surface due to hydrogen bonding. The composition of surface impurities formed in ambient air exposure is dependent on water concentration and the percentage of different crystal planes. Different surface reactivities suggest that battery performance degradation due to surface impurities can be mitigated by precise control of the dominant surfaces in NMC materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

MESOSCALE THERMAL TRANSPORT MEASUREMENTS OF MULTI-PHASE AND POROUS NUCLEAR FUELS USING A SQUARE-WAVE PULSE THERMOREFLECTANCE TECHNIQUE

The safe and efficient operation of nuclear reactors require accurate knowledge of peak temperatures in the fuel assemblies. The temperature profiles are governed by the thermal transport properties of the fuel, namely the thermal conductivities (k) and thermal diffusivities (D). These values can be very difficult to measure as they are known to vary considerably from the measured bulk values of the fresh fuel, and quickly degrade with increasing burnup [1 -3] . Laser-based techniques have been effectively used for non-destructive and non-contact thermal transport measurements of a wide variety of materials, including nuclear materials [4-6] that would otherwise prove too hazardous or difficult to measure otherwise. In this study, a new thermoreflectance technique known as square-pulse transient thermoreflectance (SPTR) is described and used to determine the mesoscale thermal diffusivity of both uranium sesquisilicide (U3Si2) and uranium nitride (UN) phases in a composite fuel with micron level spatial resolution [7]. This technique employs a rapid train of square-wave pulses from an excitation laser to create a periodic heat flux on a gold coated sample surface. Surface adsorption results in transient film temperatures and hence rapid fluctuations in thermoreflectance that can be measured via a detection laser coupled with a digital oscilloscope. The lasers are coaxially focused on the sample surface, allowing for a sample measurement area of a single convolved laser spot size (~2 µm). A sensitivity analysis was conducted to identify key measurement parameters of this technique using reference materials with a range of thermal conductivities comparable to those of both ceramic, composite, and metal nuclear fuel types (1.4 – 27.2 W/m-K). The reference materials were measured using the new technique as well as a spatial-domain thermoreflectance technique (SDTR) previously reported for a comparison [8]. Additionally, measurements of several U3Si2 and UN phase regions of a polished UN/U3Si2 (70/30 vol.%) sample were taken, and the resulting calculated D values are reported, with both techniques showing excellent agreement between samples. This technique was used to scan a multiphase region at 5 micron increments to generate a local diffusivity map, demonstrating the utility of the techniques for measuring thermal transport properties in specimens with precipitates and secondary phases. Furthermore, the technique is currently being applied to measure thermal properties of Fast Flux Test Reactor (FFTR) irradiated metal fuel specimens whose porous microstructure make it very difficult to measure using other techniques. Comparison of the local scale measurements are compared with the pre-irradiated fuel samples to show the degradation of thermal transport in fuels due to pores from fission gas bubbles and other irradiation induced defects.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Influence of fatigue precracking and specimen size on Master Curve fracture toughness measurements of EUROFER97 and F82H steels

EUROFER97 and F82H steels are two leading reduced-activation ferritic-martensitic (RAFM) steels for fusion first wall and blanket applications. Exposure to the harsh environment of fusion reactors can result in severe degradation of fracture toughness. Thus, the post-irradiation evaluation of fracture toughness is critical for understanding the material behavior. Due to the space constraints of irradiation facilities and challenges in controlling a uniform irradiation condition for large size specimens, the development of small specimen test techniques (SSTT) is indispensable to evaluate the performance of irradiated materials. In this study, we evaluated specimen size effects on the Master Curve fracture toughness of EUROFER97 and F82H steels. A wide variety of specimens, including 0.5 T compact tension (C(T)) specimens, 0.16 T mini-compact tension (miniC(T)) specimens, and 1.65 mm miniature bend bar specimens, were tested. The testing methodology was based on the Master Curve method in the ASTM E1921 standard. No specimen size effect was observed in 0.5 T C(T) and 0.16 T miniC(T) specimens on the Master Curve reference temperature T0, while 1.65 mm miniature bend bar specimens yielded a higher T 0Q . A strong effect of fatigue precracking on T 0 for 0.5 T C(T) and 0.16 T miniC(T) specimens was observed, such that testing on specimens with skewed fatigue precrack fronts resulted in lower T 0 than for specimens with ASTM standard qualified straight fatigue precrack fronts. The results highlight the importance of experimental quality control in developing SSTT for Master Curve fracture toughness testing. Lastly, we also evaluated and provided recommendations on the minimum number of specimens needed for each specimen type for yielding reliable T 0Q values.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Novel X-Ray Probes of Electronically Heterogeneous Quantum Materials

The goal of this research was to advance the use of resonant soft x-ray scattering (RSXS) by deepening our theoretical understanding of the technique and expanding its use to a wide range of materials. Under this award, we showed how RSXS techniques can be applied to oxide heterostructures, studied commensuration effects in Wigner crystals, discovered a charge density wave in nickel-arsenide superconductors, and measured time-resolved dynamics of charge order in copper-oxide superconductors, among many other achievements. This award contributed to adoption of RSXS techniques by researchers around the nation and the world.

36 MATERIALS SCIENCE↗
DOE OSTI2021

The First Neptunium Dioxide Neutron Diffraction Experiment at HFIR

Here we present the first neutron diffraction experiment of a 50 mg sample of neptunium(IV) dioxide (NpO 2 ) powder at the High Flux Isotope Reactor (HFIR) using the wide-angle neutron diffractometer (WAND 2 ) HB-2C. We also provide a brief literature survey to pinpoint gaps in the crystal, electronic, and magnetic structure of NpO 2 to determine the optimum experiment to be pursued in the next HFIR user proposal cycle. Characterizing actinide materials with neutron diffraction, inelastic scattering, neutron imaging, polarized neutron studies, and small-angle neutron scattering techniques will increase our understanding of 5f electron behavior and elucidate atomic and magnetic structural properties. This strategy will help fill gaps in the literature and provide theoretical physicists with the data needed to build physical and chemical models to guide and validate computational methods. These methods may be used for predicting structural and chemical features of actinide-based materials. This proof-of-principle effort begins to uncover how to advance actinide science and technology at Oak Ridge National Laboratory (ORNL) using neutron capabilities. This effort has already sparked collaborative discussions between researchers outside the Radioisotope Science and Technology Division, including theoretical physicists from the Nuclear Nonproliferation Division and beamline scientists in the Neutron Scattering Division. We intend to continue pursuing neutron experiments and develop a scientific strategy focused on studying transuranium elements (e.g., Np, Pu, Am, and Cm) using the advanced neutron capabilities at ORNL.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Nematicity and nematic fluctuations in iron-based superconductors

The reduction of rotational symmetry in a crystalline solid driven by an electronic mechanism is referred to as electronic nematicity. This phenomenon – initially thought to be rare – has by now been observed in an increasing number of systems. Here, the iron-based superconductors present an ideal material platform to study nematicity in crystalline solids. Their nematic transition is pronounced, it can be studied with a wide range of experimental techniques; it is easily tunable; and high-quality samples are widely available. As research on nematicity in iron-based materials is now in its second decade, it builds on tremendous progress in theoretical concepts and experimental techniques. Thus, a stage has been reached at which the nematic phase can be addressed with confidence in its full complexity, including momentum-, time- and material- dependence of the order parameter. Important open questions concern the mechanism by which nematicity affects superconducting pairing and normal-state properties, with a central role for the challenging issue of nematic quantum criticality.

Electronic properties and materials↗
DOE OSTI2024

Using Gamification to Enhance Mastery of Network Security Concepts

Gamification has proven to be effective in engaging and encouraging people to work towards and achieve goals. Many students struggle to focus on schoolwork, due to a lack of interest, lack of understanding, or other factors unique to the student. Applying gamification elements to education can help engage these students in learning their course material and help them excel academically. This study examines the effectiveness of using gamification techniques to enhance the learning experience in college Computer Science courses. A video game application is utilized to review and reinforce cybersecurity concepts that students have already been taught in class. Previous work has been made on a prototype game build that teaches about ARP (Address Resolution Protocol) components. The focus of this study is to refine and develop the structure of the prototype into a more interactive and enjoyable format with non-competitive and captivating activities that allow students to study at their own pace. An updated version of the game was created that focused on reaching a balance between education and entertainment. The game was used by students enrolled in a cybersecurity class, where pre-survey, post-survey and a focus group interview were conducted to determine how effective the updated version is compared to the current build, in addition to how effective the gamification method is regarding student retention of taught material. The pre-survey and post-survey results revealed an increase in interest and mastery of cybersecurity concepts as a result of playing the game. Students found value in the game as both a method of reviewing material taught in class and an entertaining and engaging game. These results show potential in using gamification in cybersecurity and education.

Hilliard, Kevin↗
DOE OSTI2025

Multidimensional terahertz probes of quantum materials

Abstract Multidimensional spectroscopy has a long history originating from nuclear magnetic resonance, and has now found widespread application at infrared and optical frequencies as well. However, the energy scales of traditional multidimensional probes have been ill-suited for studying quantum materials. Recent technological advancements have now enabled extension of these multidimensional techniques to the terahertz frequency range, in which collective excitations of quantum materials are typically found. This Perspective introduces the technique of two-dimensional terahertz spectroscopy (2DTS) and the unique physics of quantum materials revealed by 2DTS spectra, accompanied by a selection of the rapidly expanding experimental and theoretical literature. While 2DTS has so far been primarily applied to quantum materials at equilibrium, we provide an outlook for its application towards understanding their dynamical non-equilibrium states and beyond.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Tailoring Lewis/Brønsted acid properties of MOF nodes via hydrothermal and solvothermal synthesis: simple approach with exceptional catalytic implications

The Lewis/Brønsted catalytic properties of the Metal–Organic Framework (MOF) nodes can be tuned by simply controlling the solvent employed in the synthetic procedure. In this work, we demonstrate that Hf-MOF-808 can be prepared from a material with a higher amount of Brønsted acid sites, via modulated hydrothermal synthesis, to a material with a higher proportion of unsaturated Hf Lewis acid sites, via modulated solvothermal synthesis. The Lewis/Brønsted acid properties of the resultant metallic clusters have been studied by different characterization techniques, including XAS, FTIR and NMR spectroscopies, combined with a DFT study. The different nature of the Hf-MOF-808 materials allows their application as selective catalysts in different target reactions requiring Lewis, Brønsted or Lewis– Brønsted acid pairs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Local aging effects in PuB 4 : Growing inhomogeneity and slow dynamics of local field fluctuations probed by 239 Pu NMR

Plutonium-based correlated electron materials host exotic physical phenomena ranging from unconventional heavy-fermion superconductivity to topological Kondo insulating states. Self-irradiation damage can influence many properties of such radioactive materials. Structural disorder effects due to α radiation have been frequently studied using techniques such as transport, thermodynamics, and x-ray diffraction. Here, in this study, we use 239 Pu nuclear magnetic resonance (NMR) to study the long-term influence of self-damage on the lattice and local electronic structures in a single crystal of the candidate topological insulator plutonium tetraboride (PuB 4 ). We first characterize the anisotropy of the 239 Pu resonance and confirm the local axial-site symmetry inferred from previous polycrystalline measurements. Aging effects are then evaluated over the time frame of six years. We find that, though the static 239 Pu NMR spectra show a slight modulation in their shape, their field-rotation pattern reveals no change in 239 Pu local site symmetry over time, suggesting that aging has a surprisingly small impact on the spatial distribution of the static hyperfine field. Further, ligand-site 11 B NMR finds little time-dependent change in the size of electric field gradient around 11 B sites. By contrast, aging has a prominent impact on the 239 Pu NMR relaxation processes and signal intensity. Specifically, aging-induced damage manifests itself as an increase in the spin-lattice relaxation time 𝑇 1 , an increased distribution of 𝑇 1 , and a signal intensity that decreases linearly by 20% per year. An effective spin-spin relaxation time 𝑇 2,eff in the aged sample shortens drastically towards lower temperature, suggesting growth of slow fluctuations of the hyperfine field that are linked to radiation-damage-induced inhomogeneity. Our NMR study sheds light on the interplay of radiation damage and local magnetic interactions in correlated insulators.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Specimen Size and Geometry Effects on the Master Curve Fracture Toughness Measurements of EUROFER97 and F82H Steels

EUROFER97 and F82H are two leading reduced-activation ferritic-martensitic (RAFM) steels for fusion blanket applications. Exposure to the harsh environment of fusion reactors can result in severe degradation of materials fracture toughness (FT). Thus, the post-irradiation evaluation of FT is critical to understanding the material behavior. Due to the space constraint of irradiation facilities, the development of small specimen test techniques (SSTT) is necessary to evaluate the performance of irradiated materials. In this study, we evaluated the specimen size and geometry effects on the ductile-to-brittle transition FT of EUROFER97 batch-3 and F82H-BA12 steels. The specimen thicknesses ranged from 1.65 to 12.7 mm and the geometries included 1.65 mm bend bar, 4 mm mini-compact tension (miniCT), and 0.5T compact tension (CT) specimens. Fracture toughness testing and evaluations were performed using the Master Curve method in the ASTM E1921-19 standard. After size correction to 1T size using the Master Curve method, no specimen size effect was observed between the 4 mm miniCT and 0.5T CT specimens for the Master Curve reference temperature T0Q, while the bend bars yielded a higher T0Q. A strong effect of fatigue precrack front straightness on T0Q for 0.5T CT specimens was observed. The minimum number of specimens needed for each specimen geometry has been determined.

Chen, Xiang↗
DOE OSTI2023

Recovery of Enriched Mo-100 from Low Specific Activity Mo-99/Tc-99m Generator Waste Streams

This study assessed two potential techniques for the extraction of pure Mo-100 target material from Mo-99/Tc-99m waste streams: 1) an established solvent-extraction method tailored for Mo-99 spent solution recycling, and 2) a low-temperature molten salt electrochemical process. By making minor modifications to the conventional solvent extraction method, particularly to accommodate the altered solubility limits arising from elevated Na+ concentrations in the waste, we achieved quantitative Mo recoveries. Although the electrochemical technique offers advantages in scalability and processing simplicity, it proved ineffective in recovering Mo from a NaOH-KOH salt melt.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2024

Coherent diffractive imaging with twisted X-rays: Principles, applications, and outlook

Recent technological breakthroughs in synchrotron and x-ray free electron laser facilities have revolutionized nanoscale structural and dynamic analyses in condensed matter systems. This review provides a comprehensive overview of the advancements in coherent scattering and diffractive imaging techniques, which are now at the forefront of exploring materials science complexities. These techniques, notably Bragg coherent diffractive imaging and x-ray photon correlation spectroscopy, x-ray magnetic dichroism, and x-ray correlation analysis leverage beam coherence to achieve volumetric three-dimensional imaging at unprecedented sub-nanometer resolutions and explore dynamic phenomena within sub-millisecond timeframes. Such capabilities are critical in understanding and developing advanced materials and technologies. Simultaneously, the emergence of chiral crystals—characterized by their unique absence of standard inversion, mirror, or other roto-inversion symmetries—presents both challenges and opportunities. These materials exhibit distinctive interactions with light, leading to phenomena such as molecular optical activity, chiral photonic waveguides, and valley-specific light emissions, which are pivotal in the burgeoning fields of photonic and spintronic devices. This review elucidates how novel x-ray probes can be leveraged to unravel these properties and their implications for future technological applications. A significant focus of this review is the exploration of new avenues in research, particularly the shift from conventional methods to more innovative approaches in studying these chiral materials. Inspired by structured optical beams, the potential of coherent scattering techniques utilizing twisted x-ray beams is examined. This promising direction not only offers higher spatial resolution but also opens the door to previously unattainable insights in materials science. By contextualizing these advancements within the broader scientific landscape and highlighting their practical applications, this review aims to chart a course for future research in this rapidly evolving field.

Physics↗
DOE OSTI2024

Bridging length scales in hard materials with ultra-small angle X-ray scattering – a critical review

Owing to their exceptional properties, hard materials such as advanced ceramics, metals and composites have enormous economic and societal value, with applications across numerous industries. Understanding their microstructural characteristics is crucial for enhancing their performance, materials development and unleashing their potential for future innovative applications. However, their microstructures are unambiguously hierarchical and typically span several length scales, from sub-ångstrom to micrometres, posing demanding challenges for their characterization, especially for in situ characterization which is critical to understanding the kinetic processes controlling microstructure formation. This review provides a comprehensive description of the rapidly developing technique of ultra-small angle X-ray scattering (USAXS), a nondestructive method for probing the nano-to-micrometre scale features of hard materials. USAXS and its complementary techniques, when developed for and applied to hard materials, offer valuable insights into their porosity, grain size, phase composition and inhomogeneities. We discuss the fundamental principles, instrumentation, advantages, challenges and global status of USAXS for hard materials. Using selected examples, we demonstrate the potential of this technique for unveiling the microstructural characteristics of hard materials and its relevance to advanced materials development and manufacturing process optimization. We also provide our perspective on the opportunities and challenges for the continued development of USAXS, including multimodal characterization, coherent scattering, time-resolved studies, machine learning and autonomous experiments. Our goal is to stimulate further implementation and exploration of USAXS techniques and inspire their broader adoption across various domains of hard materials science, thereby driving the field toward discoveries and further developments.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Suppression of Helium Induced Cracking in Laser Repair Welding of Highly Irradiated Stainless Steels

Welding repair of irradiated nuclear reactor materials such as austenitic stainless steels used for the reactor internals has been challenging due to irradiation generated helium in the material matrix over an extended period of time. In this study, improved laser welding techniques, including the novel Auxiliary Beam Stress Improved (ABSI) technique that proactively manages the stresses during laser repair welding is investigated to substantially reduce or avoid the occurrence of intergranular helium-induced cracking (HeIC). Here, laser weld cladding, with and without ABSI technique, was applied to deposit weld metal on irradiated stainless steel (Type 304 L) blocks with various helium concentrations up to approximately 20 atomic parts per million (appm). Welded samples were cross-sectioned and analyzed using optical and electron microscopes. It was found that, with the improved laser welding techniques, no macroscopic (millimeter-sized) cracks were observed in any of the samples. Microscopic (less than 50 μm) cracks were present in the heat affected zone. Statistical analysis on the sample with the highest helium concentration (~20 appm) reveals that the ABSI technique could effectively reduce the size and amounts of microscopic cracks.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Uniaxial stress effect on the electronic structure of quantum materials

Uniaxial stress has proven to be a powerful experimental tuning parameter for effectively controlling lattice, charge, orbital, and spin degrees of freedom in quantum materials. In addition, its ability to manipulate the symmetry of materials has garnered significant attention. Recent technical progress to combine uniaxial stress cells with quantum oscillation and angle-resolved photoemission techniques allowed to study the electronic structure as function of uniaxial stress. This review provides an overview on experimental advancements in methods and examines studies on diverse quantum materials, encompassing the semimetal WTe 2 , the unconventional superconductor Sr 2 RuO 4 , Fe-based superconductors, and topological materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Uniaxial stress effect on the electronic structure of quantum materials

Uniaxial stress has proven to be a powerful experimental tuning parameter for effectively controlling lattice, charge, orbital, and spin degrees of freedom in quantum materials. In addition, its ability to manipulate the symmetry of materials has garnered significant attention. Recent technical progress to combine uniaxial stress cells with quantum oscillation and angle-resolved photoemission techniques allowed to study the electronic structure as function of uniaxial stress. This review provides an overview on experimental advancements in methods and examines studies on diverse quantum materials, encompassing the semimetal WTe2, the unconventional superconductor Sr2RuO4, Fe-based superconductors, and topological materials.

FOS: Physical sciences↗
DOE OSTI2023

Measurement of Photoneutrons from Depleted Uranium and Comparison Study Using MCNPX-PoliMi

High-energy photon interrogation is a nondestructive technique that is used to detect special nuclear materials and characterize nuclear waste. The development of such systems is complex and requires Monte Carlo simulations to optimize system performance. Monte Carlo simulations rely on various scattering, absorption, and photonuclear cross-section data. While the scattering and absorption cross-section data have been extensively studied and validated with experiments, the results obtained from photonuclear simulations are often found to underpredict measured results, indicating uncertainties in the photonuclear cross sections themselves. Thus, there is a need for new measured results that can be used to quantify underpredictions in simulations using photonuclear cross-section data. In the present work, we interrogated depleted uranium with a 9-MV electron linac and detected photoneutrons with trans-stilbene organic scintillators. The measurement of photoneutrons with organic scintillators is challenging due to the presence of the intense photon flux, which causes issues such as pulse pile-up, detector saturation, and poor signal-to-background ratio. To mitigate these challenges, we used iron and polyethylene shielding of varying thicknesses around the depleted uranium target and a neural network–based digital pulse processing algorithm to recover neutron and photon information from piled-up events. Our goal was to compare the measured photoneutron count rate with the simulated rate obtained using the MCNPX-PoliMi transport code. For a light output window of 0.28 to 2.67 MeVee (1.66- to 6.85-MeV proton recoil energy), we found that the simulated count rate obtained using the ENDF/B-VII photonuclear cross-section library underpredicts the measured rate by 32.8% 3.2%. Additionally, we compared the simulated and measured photoneutron light output distributions. For the least thicknesses of shielding, the simulation was found to underpredict measurements in the 0.70- to 2.67-MeVee light output window. For the greatest thicknesses of shielding, the simulation was found to underpredict the measurement across the entire light output window of 0.28 to 2.67 MeVee.

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗