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At least 271 records · Page 15

Nondestructive Evaluation Correlated with Finite Element Analysis

Advanced materials are being developed for use in high-temperature gas turbine applications. For these new materials to be fully utilized, their deformation properties, their nondestructive evaluation (NDE) quality and material durability, and their creep and fatigue fracture characteristics need to be determined by suitable experiments. The experimental findings must be analyzed, characterized, modeled and translated into constitutive equations for stress analysis and life prediction. Only when these ingredients - together with the appropriate computational tools - are available, can durability analysis be performed in the design stage, long before the component is built. One of the many structural components being evaluated by the NDE group at the NASA Lewis Research Center is the flywheel system. It is being considered as an energy storage device for advanced space vehicles. Such devices offer advantages over electrochemical batteries in situations demanding high power delivery and high energy storage per unit weight. In addition, flywheels have potentially higher efficiency and longer lifetimes with proper motor-generator and rotor design. Flywheels made of fiber-reinforced polymer composite material show great promise for energy applications because of the high energy and power densities that they can achieve along with a burst failure mode that is relatively benign in comparison to those of flywheels made of metallic materials Therefore, to help improve durability and reduce structural uncertainties, we are developing a comprehensive analytical approach to predict the reliability and life of these components under these harsh loading conditions. The combination of NDE and two- and three-dimensional finite element analyses (e.g., stress analyses and fracture mechanics) is expected to set a standardized procedure to accurately assess the applicability of using various composite materials to design a suitable rotor/flywheel assembly.

Abdul-Azid, Ali↗

Life's Requirements

Life on Earth is molecular in nature, with its lifelike attributes- e.g., information processing and catalysis- emerging as a result of both the specific properties of those molecules and the interactions among them. If this is a general model for life, then life must require (i) a source of energy, with which to build and sustain molecular complexity and information processing; (ii) elemental raw materials, from which to construct molecules having specific properties and reactivity; (iii)a solvent that supports the synthesis of the full range of molecules required by life and properly mediates the full range of necessary interactions among those molecules; and (iv) physicochemical conditions in which life's molecules can be synthesized, are appropriately stable, and can interact as needed for lifelike function. For life on Earth, these general requirements, respectively, take the specific form: (i) light energy in visible-to-near-infrared wavelengths or chemical energy as provided by oxidation–reduction disequilibrium, (ii) the "biogenic "elements (carbon, hydrogen, oxygen, nitrogen, phosphorus, and sulfur) (iii)liquid water, and (iv) specific ranges in temperature, pH, salinity, pressure, and other environmental factors. Our knowledge of these factors relates to cellula rlife as we observe it now or can infer from the fossil or molecular records. Life's origin may be constrained by a more stringent set of requirements that are, as yet,not fully understood.

Habitability↗

Enabling in-situ LIBS measurements of liquids and slurries

The aim of this work was to explore the use of, and further develop, a in-situ and near-real time LIBS (Laser Induced Breakdown Spectroscopy) instrument to measure liquids relevant to the Hanford site. Specifically, we investigated the feasibility of using LIBS to measure the cation composition of HLW (High Level Waste) streams. In addition, we focused on enabling continuous interrogation of those liquids using the LIBS system. For the first part, we investigated simple (sodium nitrate) solutions as well as various Hanford tank waste surrogate slurries. We showed that relevant cations (such as sodium, aluminum, magnesium, potassium) can be measured via LIBS under good conditions but the results – both quantitative and qualitative (aka reproducibility) – strongly depend on the kind and concentration of the material used. The dependence of signal intensity on concentration was also confirmed by other measurements conducted (sodium chloride and sodium nitrate in water). For the second part, we investigated the influence of varying depth and concentration of a liquid sample. We observed that for the concentrations and fill depths investigated, the liquid fill depth did not impact the emission intensity of the analyte, while concentration is confirmed to have significant effects. The results of the sample depth experiments influenced testing of waste surrogates. In addition, we focused on further developing and adapting data fitting tools in order to efficiently, accurately, and reproducibly identify the elements and materials present in a LIBS spectrum.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Tunable Dielectric Materials and Devices for Broadband Wireless Communications

Wireless and satellite communications are a rapidly growing industries which are slated for explosive growth into emerging countries as well as countries with advanced economies. The dominant trend in wireless communication systems is towards broadband applications such as multimedia file transfer, video transmission and Internet access. These applications require much higher data transmission rates than those currently used for voice transmission applications. To achieve these higher data rates, substantially larger bandwidths and higher carrier frequencies are required. A key roadblock to implementing these systems at K-band (18-26.5 GHz) and Ka-band (26.5-40 GHz) is the need to develop hardware which meets the requirements for high data rate transmission in a cost effective manner. In this chapter, we report on the status of tunable dielectric thin films for devices, such as resonators, filters, phased array antennas, and tunable oscillators, which utilize nonlinear tuning in the control elements. Paraelectric materials such as Barium Strontium Titanate ((Ba, Sr)TiO3) have dielectric constants which can be tuned by varying the magnitude of the electric field across the material. Therefore, these materials can be used to control the frequency and/or phase response of various devices such as electronically steerable phased array antennas, oscillators, and filters. Currently, tunable dielectric devices are being developed for applications which require high tunability, low loss, and good RF power-handling capabilities at microwave and millimeter-wave frequencies. These properties are strongly impacted by film microstructure and device design, and considerable developmental work is still required. However, in the last several years enormous progress has occurred in this field, validating the potential of tunable dielectric technology for broadband wireless communication applications. In this chapter we summarize how film processing techniques, microwave test configurations, and prototype devices have combined to drive the field to its current stage of development.

Mueller, Carl H.↗

High-Energy X-Ray Diffraction Microscopy in Materials Science

High-energy diffraction microscopy (HEDM) is an implementation of three-dimensional X-ray diffraction microscopy. HEDM yields maps of internal crystal orientation fields, strain states, grain shapes and locations as well as intragranular orientation distributions, and grain boundary character. Because it is nondestructive in hard materials, notably metals and ceramics, HEDM has been used to study responses of these materials to external fields including high temperature and mechanical loading. Currently available sources and detectors lead to a spatial resolution of ~1 μm and an orientation resolution of <0.1°. With the penetration characteristic of high energies ( E ≥ 50 keV), sample cross-section dimensions of ~1 mm can be studied in materials containing elements across much of the Periodic Table. This review describes hardware and software associated with HEDM as well as examples of applications. Overall, these applications include studies of grain growth, recrystallization, texture development, orientation gradients, deformation twinning, annealing twinning, plastic deformation, and additive manufacturing. We also describe relationships to other X-ray-based methods as well as prospects for further development.

36 MATERIALS SCIENCE↗

The long-term effects of the micrometeoroid and orbital debris environments on materials used in space

The long-term effects of the orbital debris and micrometeoroid environments on materials that are current candidates for use on space vehicles are discussed. In addition, the limits of laboratory testing to determine these effects are defined and the need for space-based data is delineated. The impact effects discussed are divided into primary and secondary surfaces. Primary surfaces are those that are subject to erosion, pitting, the degradation and delamination of optical coatings, perforation of atomic oxygen erosion barriers, vapor coating of optics and the production of secondary ejecta particles. Secondary surfaces are those that are affected by the result of the perforation of primary surfaces, for example, vapor deposition on electronic components and other sensitive equipment, and the production of fragments with damage potential to internal pressurized elements. The material properties and applications that are required to prevent or lessen the effects described, are defined.

Cour-Palais, Burton G.↗

Experimental Evaluation of Deformation and Fracture Mechanisms in Highly Irradiated Austenitic Steels

The present report documents recent experimental results of analysis using scanning electron microscopy/electron backscatter diffraction (SEM-EBSD) of plastic deformation mechanisms and strain localization phenomena in austenitic steels irradiated by neutrons. Experiments were performed with specimens irradiated to 125 dpa and, additionally, with specimens that experienced radiation-induced swelling up to 3%. Section 1 briefly analyzes the deformation localization in irradiated steels and its consequences on the material performance. The section describes the advantages and importance of the SEM-EBSD approach combined with in situ mechanical testing capability. Section 2 briefly introduces the experimental tools and methods (i.e., SEM/EBSD in situ tensile frame, electric discharge machine to manufacture irradiated specimens) and describes the investigated materials (i.e., element composition, irradiation conditions, and general microstructure). Section 3 describes the key experimental results and provides a brief analysis and comparison with the datasets obtained earlier within the same task (i.e., low-dose specimens). The discussion focuses on EBSD microstructure maps with strain localization features, misorientation evolution as a function of strain, and observed deformation mechanisms. Section 4 evaluates data collected in recent years on highly irradiated steel and estimates the possible misorientation evolution under irradiation. The section introduces and discusses the concept of in-service-induced damage as an irradiation-assisted stress-corrosion cracking precursor. Section 5 summarizes the work performed. As expected, the present work results are beneficial for exploring and understanding degradation mechanisms in highly irradiated in-core materials found in light water reactors after long-term in-service life.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Heat flux instrumentation for HYFLITE thermal protection system

Tasks performed in this project were defined in a September 9, 1994 meeting of representatives of Vatell, NASA Lewis and Virginia Tech. The overall objective agreed upon in the meeting was 'to demonstrate the viability of thin film techniques for heat flux and temperature sensing in HYSTEP thermal protection systems'. We decided to attempt a combination of NASA's and Vatell's best heat flux sensor technology in a sensor which would be tested in the Vortek facility at Lewis early in 1995. The NASA concept for thermocouple measurement of surface temperature was adopted, and Vatell methods for fabrication of sensors on small diameter substrates of aluminum nitride were used to produce a sensor. This sensor was then encapsulated in a NARloy-Z housing. Various improvements to the Vatell substrate design were explored without success. The basic NASA and Vatell sensor layouts were analyzed by finite element modeling, in an attempt to better understand the effects of material properties, dimensions and thermal differential element location on sensor symmetry, bandwidth and sensitivity. This analysis showed that, as long as the thermal resistivity of the thermal differential element material is much larger (10X) than that of the substrate material, the simplest arrangement of layer is best. During calibration of the sensor produced in this project, undesirable side-effects of combining the heat flux and temperature sensor return leads were observed. The sensor did not cleanly separate the heat flux and temperature signals, as sensors with four leads have consistently done before. Task 7 and 8 discussed in the meeting will be performed with a continuation of funding in 1995. The following is a discussion of each of the tasks performed as outlined in the statement of work dated september 26, 1994. Task 1A was added to cover further investigation into the NASA sensor concept.

Diller, T. E.↗

Comparative Investigation of System-Level Optimized Power Conversion System Architectures to Reduce LCOE for Large-Scale PV-Plus-Storage Farms

PV-plus-storage (PVS) has become a prevalent configuration for newly commissioned large-scale solar projects. However, the optimal power conversion system (PCS) architecture has not been investigated yet. This paper first validates the limited impact of inverter cost on LCOE and then explores a system-level optimized PCS architecture with extended LCOE reduction to proliferate large-scale dispatchable solar energy. Two state-of-the-art architectures including central inverters (CI), traditional 480/600 V string inverters (SI) are compared with newly proposed medium voltage string inverters (MVSI) and multiport DC transformer (MDCT). With verified layouts and single line diagrams (SLDs) of 20 MW PVS plants, the losses and costs breakdown of different architectures are extracted and the PCS related LCOEs are derived. In this analysis, all electrical bill of materials (EBOS) elements, inverters, battery storage and its associated components, are included, whose losses and costs are obtained from markets, manufacturers, and literature. Besides, the sensitivities of PCS-related LCOEs to Inverter-Loading-Ratio (ILR) are also investigated. Here, the results show that compared with CI and SI with 1.5 kV PV, 4 kV MVSI and 34 kV MDCT present an extended LCOE reduction across all ILR from 1.0 to 3.0, making them economically favorable candidates for PVS farms.

14 SOLAR ENERGY↗

Sample Dependence of Magnetism in the Next-Generation Cathode Material LiNi 0.8 Mn 0.1 Co 0.1 O 2

We present a structural and magnetic study of two batches of polycrystalline LiNi 0.8 Mn 0.1 Co 0.1 O 2 (commonly known as Li NMC 811), a Ni-rich Li ion battery cathode material, using elemental analysis, X-ray and neutron diffraction, magnetometry, and polarized neutron scattering measurements. We find that the samples, labeled S1 and S2, have the composition Li 1–x Ni 0.9+x–y Mn y Co 0.1 O 2 , with x = 0.025(2), y = 0.120(2) for S1 and x = 0.002(2), y = 0.094(2) for S2, corresponding to different concentrations of magnetic ions and excess Ni 2+ in the Li + layers. Both samples show a peak in the zero-field-cooled (ZFC) dc susceptibility at 8.0(2) K, but the temperature at which the ZFC and FC (field-cooled) curves deviate is substantially different: 64(2) K for S1 and 122(2) K for S2. The ac susceptibility measurements show that the transition for S1 shifts with frequency whereas no such shift is observed for S2 within the resolution of our measurements. Our results demonstrate the sample dependence of magnetic properties in Li NMC 811, consistent with previous reports on the parent material LiNiO 2 . Here, we further establish that a combination of experimental techniques is necessary to accurately determine the chemical composition of next-generation battery materials with multiple cations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Replacement of Ablators with Phase-Change Material for Thermal Protection of STS Elements

As part of the research and development program to develop new Thermal Protection System (TPS) materials for aerospace applications at NASA's Marshall Space Flight Center (MSFC), an experimental study was conducted on a new concept for a non-ablative TPS material. Potential loss of TPS material and ablation by-products from the External Tank (ET) or Solid Rocket Booster (SRB) during Shuttle flight with the related Orbiter tile damage necessitates development of a non-ablative thermal protection system. The new Thermal Management Coating (TMC) consists of phase-change material encapsulated in micro spheres and a two-part resin system to adhere the coating to the structure material. The TMC uses a phase-change material to dissipate the heat produced during supersonic flight rather than an ablative material. This new material absorbs energy as it goes through a phase change during the heating portion of the flight profile and then the energy is slowly released as the phase-change material cools and returns to its solid state inside the micro spheres. The coating was subjected to different test conditions simulating design flight environments at the NASA/MSFC Improved Hot Gas Facility (IHGF) to study its performance.

Kaul, Raj K.↗

Information-entropy-driven generation of material-agnostic datasets for machine-learning interatomic potentials

In contrast to their empirical counterparts, machine-learning interatomic potentials (MLIAPs) promise to deliver near-quantum accuracy over broad regions of configuration space. However, due to their generic functional forms and extreme flexibility, they can catastrophically fail to capture the properties of novel, out-of-sample configurations, making the quality of the training set a determining factor, especially when investigating materials under extreme conditions. We propose a novel automated dataset generation method based on the maximization of the information entropy of the feature distribution, aiming at an extremely broad coverage of the configuration space in a way that is agnostic to the properties of specific target materials. The ability of the dataset to capture unique material properties is demonstrated on a range of unary materials, including elements with the FCC (Al), BCC (W), HCP (Be, Re and Os), graphite (C), and trigonal (Sb, Te) ground states. MLIAPs trained to this dataset are shown to be accurate over a range of application-relevant metrics, as well as extremely robust over very broad swaths of configurations space, even without dataset fine-tuning or hyper-parameter optimization, making the approach extremely attractive to rapidly and autonomously develop general-purpose MLIAPs suitable for simulations in extreme conditions.

36 MATERIALS SCIENCE↗

BaCu 4/3 Si 2/3 P 2 and BaCu 2–( x + y ) Zn x Si y P 2 : Expanding the Semiconducting Landscape in the ThCr 2 Si 2 -Type Family

ThCr 2 Si 2 -type layered materials are a large family of compounds with applications ranging from thermoelectricity to magnetism, with the vast majority of the members exhibiting metallic behavior. Here, in this study, we synthesized a new group of materials with Cu-Si and Cu-Zn-Si square nets with the general formula BaCu 1.33 Si 0.67 P 2 and BaCu 2–(x+y) Zn x Si y P 2 (0 ≤ x ≤ 0.9; 0.3 ≤ y ≤ 0.7). Several synthesized compounds are charge-balanced semiconductors, which are rare in the ThCr 2 Si 2 family. All the reported compounds crystallize in the ThCr 2 Si 2 -type tetragonal I4/mmm space group, with Cu/Zn/Si jointly occupying the same 4d crystallographic site. In the Zn-free composition, BaCu 1.33 Si 0.67 P 2 , Ba, and P each occupy a single crystallographic site. The introduction of Zn results in the expansion of the unit cell and splitting the Ba atomic sites along the [001] direction. Such structural displacement of the Ba atoms was confirmed by the heat capacity measurements. Band structure and density-of-states calculations on ordered hypothetical structural models reveal either a small bandgap (∼0.2 eV) or semimetallic band structures. The compounds reported here exhibit high Seebeck coefficients and ultralow thermal conductivity, making them promising candidates for the development of thermoelectric materials.

crystal structure↗

Pre-Transient Characterization of MLOF-1 Test Pin

This study focuses on the pre-transient characterization of U-10Zr test and sibling fuel pins for the THOR-M-LOF test series. Using neutron radiography, element contact profilometry (ECP), precise gamma scan (PGS), and gas assay, sampling, and recharge (GASR) analysis, it was confirmed that the fuel pins were intact and suitable for testing. Key fuel behaviors quantified include axial elongation, diametral strain, fluff structure geometry, axial isotope distribution, and fission gas release. Any deviations from historically expected behaviors were investigated and attributed to factors other than the irradiation behavior of the fuel pin. These pre-transient measurements establish a baseline for future post-transient analysis, which will be used to inform fuel performance models and safety criteria for sodium-cooled fast reactors (SFRs). The results will enhance understanding of transient fuel behavior and expand limited data on LOF scenarios.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Microstructural Evolution and Mechanical Properties of LP-DED NASA HR-1 – A Hydrogen Resistant AM Superalloy for Space Propulsion Applications

The National Aeronautics and Space Administration (NASA) has actively pursued metal additive manufacturing (AM) technologies for spaceflight applications since the late 2000s. AM offers transformative advantages in cost, schedule, part consolidation, and design flexibility. Among the various AM techniques, laser powder directed energy deposition (LP-DED) is particularly well suited for fabricating complex geometries with fine feature resolution. In propulsion systems that utilize high-pressure gaseous hydrogen—such as liquid hydrogen rocket engines—hydrogen environment embrittlement (HEE) presents a serious threat to material performance 1,2 . Mechanical property degradation under these conditions can compromise component reliability, especially under cyclic loading. To address this challenge, NASA developed NASA HR-1 (Hydrogen Resistant-1) as a solution for liquid rocket engine components operating in hydrogen-rich environments, using the LP-DED technique 3-9 . A key component in a liquid rocket engine is the exhaust nozzle, which is typically regeneratively cooled (regen) due to the high heat flux. NASA HR-1 was specifically developed for regen nozzle applications using hydrogen as a propellant, providing resistance to HEE, a critical issue for many materials. The AM version of NASA HR-1 was also formulated to achieve high ultimate tensile strength, along with high yield strength and ductility in this environment 5,6 . Low-cycle fatigue (LCF) is another important consideration in nozzle design, as components are expected to endure multiple starts and missions. Additionally, the LP-DED version of the alloy exhibits improved thermal conductivity compared to its wrought counterpart, which benefits nozzle cooling. Overall, NASA HR-1 offers an excellent balance of high strength, HEE resistance, LCF performance, thermal conductivity, and ductility to meet the demanding requirements of channel-cooled nozzles and other components used with hydrogen and other propellants. The LP-DED–processed NASA HR-1 requires several post-processing heat treatment steps to achieve the material properties desirable for its intended application 6 . These steps include stress relief, homogenization, solution annealing, and aging for precipitation hardening. The stress relief treatment mitigates residual stresses accumulated during the LP-DED process and minimizes the potential for distortion. Homogenization, a common step for AM materials, reduces elemental segregation and promotes recrystallization to develop a more equiaxed grain structure. The subsequent solution annealing treatment heats the part to a solid solution temperature to dissolve the undesirable η-phase that forms during cooling from homogenization, followed by rapid cooling to retain an η-phase–free microstructure. Finally, aging promotes precipitation of the strengthening γ′ phase in the alloy. The integration of compositional design and optimized thermal processing enables high-quality LP-DED NASA HR-1 components with excellent microstructural and mechanical stability. Improved chemical and microstructure homogeneity enhances ductility and fatigue resistance—both critical for safe and reliable operation in high-pressure hydrogen environments. NASA has successfully fabricated and hot-fire tested multiple subscale and full-scale channel wall nozzles using LP-DED NASA HR-1 5,6, 9-14 . These efforts included process refinements to support thin-wall construction and various channel geometries. Throughout development, several key observations emerged. After homogenization, the as-built columnar grain structure transforms into a fully equiaxed microstructure. However, subsequent treatments—such as solution annealing and aging—result in changes that are more difficult to track. The grain structure remains largely unchanged, and the γ′ precipitates, typically 5–10 nm in diameter, are beyond the resolution of scanning electron microscopy (SEM). While transmission electron microscopy (TEM) can resolve these fine precipitates, TEM sample preparation is time-consuming and difficult for LP-DED material. As an alternative, differential scanning calorimetry (DSC) offers a useful, qualitative approach to monitor precipitate evolution throughout different stages of heat treatment. The overall goal is to improve the understanding of how heat treatment affects the microstructure and mechanical performance of LP-DED NASA HR-1. This paper presents heat treatment design considerations, microstructural characterization, mechanical testing – including tensile and LCF testing in both air and hydrogen environments.

Superalloy↗

Coordinated Microanalyses of Seven Particles of Probable Interstellar Origin from the Stardust Mission

Stardust, a NASA Discovery-class mission, was the first sample-return mission to return solid samples from beyond the Moon. Stardust was effectively two missions in one spacecraft: it returned the first materials from a known primitive solar system body, the Jupiter-family comet Wild 2; Stardust also returned a collector that was exposed to the contemporary interstellar dust stream for 200 days during the interplanetary cruise. Both collections present severe technical challenges in sample preparation and in analysis. By far the largest collection is the cometary one: approximately 300 micro g of material was returned from Wild 2, mostly consisting of approx. 1 ng particles embedded in aerogel or captured as residues in craters on aluminum foils. Because of their relatively large size, identification of the impacts of cometary particles in the collection media is straightforward. Reliable techniques have been developed for the extraction of these particles from aerogel. Coordinated analyses are also relatively straightforward, often beginning with synchrotron-based x-ray fluorescence (S-XRF), X-ray Absorption Near-Edge Spectoscopy (XANES) and x-ray diffraction (S-XRD) analyses of particles while still embedded in small extracted wedges of aerogel called ``keystones'', followed by ultramicrotomy and TEM, Scanning Transmission X-ray Microscopy (STXM) and ion microprobe analyses (e.g., Ogliore et al., 2010). Impacts in foils can be readily analyzed by SEM-EDX, and TEM analysis after FIB liftout sample preparation. In contrast, the interstellar dust collection is vastly more challenging. The sample size is approximately six orders of magnitude smaller in total mass. The largest particles are only a few pg in mass, of which there may be only approx.10 in the entire collection. The technical challenges, however, are matched by the scientific importance of the collection. We formed a consortium carry out the Stardust Interstellar Preliminary Examination (ISPE) to carry out an assessment of this collection, partly in order to characterize the collection in sufficient detail so that future investigators could make well-informed sample requests. The ISPE is the sixth PE on extraterrestrial collections carried out with NASA support. Some of the basic questions that we asked were: how many impacts are there in the collector, and what fraction of them have characteristics consistent with extraterrestrial materials? What is the elemental composition of the rock-forming elements? Is there crystalline material? Are there organics? Here we present coordinated microanalyses of particles captured in aerogel, using S-FTIR, S-XRF, STXM, S-XRD; and coordinated microanalyses of residues in aluminum foil, using SEMEDX, Auger spectroscopy, STEM, and ion microprobe. We discuss a novel approach that we employed for identification of tracks in aerogel, and new sample preparation techniques developed during the ISPE. We have identified seven particles - three in aerogel and four in foils - that are most consistent with an interstellar origin. The seven particles exhibit a large diversity in elemental composition. Dynamical evidence, supported supported by laboratory simulations of interstellar dust impacts in aerogel and foils, and numerical modeling of interstellar dust propagation in the heliosphere, suggests that at least some of the particles have high optical cross-section, perhaps due to an aggregate structure. However, the observations are most consistent with a variety of morphologies

Westphal, Andrew J.↗

ALPHANSO: Open-source modeling of (α, n) neutron source terms

Applications ranging from nuclear safeguards to dark matter detection require accurate predictions of neutron yields and energy spectra produced by (α, n) reactions. Legacy tools like SOURCES-4C remain widely used despite significant limitations, including outdated nuclear data, missing target nuclides, and restricted accessibility. Here, we present ALPHANSO, an open-source Python package for calculating (α, n) neutron source terms. ALPHANSO incorporates modern nuclear data libraries and formats covering all naturally occurring target nuclides and provides a transparent, modular framework for updating or extending the data as new evaluations are released. Comparison with an updated version of SOURCES-4A, NeuCBOT, and experimental measurements across a range of elements and materials shows that ALPHANSO reproduces neutron yields and spectra in good agreement with experimental data and state-of-the-art (α, n) calculations. These results demonstrate that ALPHANSO is a reliable, accessible, and modern alternative to legacy (α, n) source term codes such as SOURCES-4C. Its open-source design and modular data handling make it readily extensible to future evaluated nuclear data and low-background applications.

(α, n) reactions↗

Small Polarons and Surface Defects in Metal Oxide Photocatalysts Studied Using XUV Reflection–Absorption Spectroscopy

In photocatalytic transition metal oxides, the surface electronic structure and carrier kinetics are complicated by both charge trapping at defects and self-trapping by small polaron formation. These effects are specific to both the material and the type of defect or surface states involved. Here we review recent studies on ultrafast photoexcited charge carrier dynamics at the surfaces of alpha-Fe 2 O 3 (hematite) and NiO and at the interface of a alpha-Fe 2 O 3 /NiO heterojunction using extreme ultraviolet (XUV) reflection-absorption spectroscopy. We study dynamics of small polaron formation at hematite surfaces showing that the rate of carrier self-trapping is slower than in the bulk due to a greater lattice reorganization energy required for surface polaron formation. We also show that surface dynamics of hematite can be systematically tuned to control carrier transport properties through surface functionalization. To better understand the impact of defects on carrier events, we study charge carrier recombination of NiO. It is shown that O vacancies have no detrimental effect on carrier lifetime while grain boundaries cause fast recombination. Finally, we study a model heterojunction consisting of alpha-Fe 2 O 3 and NiO and find that interfacial charge transfer across these two materials occurs by a two-step mechanism where the interfacial electric field drives fast exciton dissociation followed by hole injection from alpha-Fe2O3 to NiO. Finally, these examples illustrate future opportunities to observe surface electron dynamics in photocatalytic materials with element and chemical state resolution using ultrafast XUV spectroscopy.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗