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DOE OSTI2025

A machine learning approach to quantify degradation of nuclear fuels and the effects of fission products

Nuclear fuel performance is critically dependent on understanding the evolution of fuel properties under operational conditions, a complex challenge driven by chemical changes and substantial radiation damage during fission. Traditionally, property evolution has been determined via empirical data collected following irradiation. However, these empirical correlations are limited in their applicability beyond the specific conditions in which they were obtained. This study explores a novel approach to address this challenge by applying materials informatics to develop a machine learning random forest (ML-RF) model that captures the effects of fission products on fuel compounds. The model predicts formation enthalpy (ΔH f ) by leveraging extensive quantum materials property data and correlating it with material descriptors such as composition, atomic and site features, and crystal lattice properties. This ML-RF model enables rapid interpolation across the compositional and structural spaces covered by the training data, thus supporting high-throughput screening and energetic ranking of candidate phases. The model demonstrates the ability to predict ΔH f with a mean absolute error (MAE) of approximately 0.1 to 0.2 eV/atom across a wide range of compounds, including key nuclear fuel systems (U-O, U-N, U-C, U-Si, and U-Mo). For example, it was used to assess shifts in stoichiometry for UO 2 (O/M) and UN (N/M) fuels, revealing their distinct tendencies in chemical potential variation and enabling preliminary convex hull analyses. Furthermore, the model provides insights into how individual fission products affect fuel properties. Results indicate that larger fission products (e.g., Nd, Pu, Ce) have a more pronounced impact on UO 2 , while lighter ones (e.g., Zr) strongly influence UN. Here, the model developed in this work can be used to support the Accelerated Fuel Qualification approach by facilitating preliminary evaluations prior to extensive materials modeling and experimentation. To this end, the trained model has been made available to the fuel community to support ongoing fuel development efforts.

Accelerated fuel qualification↗

NASA NTRS1998

The Spacing of the Interstellar 6.2 Microns and 7.7 Microns Emission Features as an Indicator of PAH Size

A database of astrophysically relevant, infrared spectral measurements on a wide variety of neutral as well as positively and negatively charged polycyclic aromatic hydrocarbons ranging in size from C10H8 through C48H20 is now available to extend the interstellar PAH model. Beyond simply indicating general characteristics of the carriers, this collection of data now makes it possible to conduct a more thorough interpretation of the details of the interstellar spectra and thereby derive deeper insights into the nature of the emitting material and conditions in the emission zones. This paper is the first such implementation of this spectral database. The infrared spectra of PAH cations, the main PAH form in the most energetic emission zones, are usually dominated by a few strong features in the 1650 - 1100 per centimeter (6.1 - 9.1 microns) region which tend to cluster in the vicinity of the interstellar emission bands at 1610 per centimeter and 1320 per centimeter (6.2 and 7.6 microns) but with spacings typically somewhat less than that observed in the canonical interstellar spectrum. However, the spectra in the database show that this spacing increases steadily with molecular size. Extrapolation of this trend indicates that PAHS in the 50 to 80 carbon atom size range are entirely consistent with the observed interstellar spacing. Furthermore, the profile of the 1610 per centimeter (6.2 microns) interstellar band indicates that PAHS containing as few as 20 carbon atoms contribute to this feature.

Hudgins, Douglas M.↗

NASA NTRS1999

The spacing of the interstellar 6.2 and 7.7 micron emission features as an indicator of polycyclic aromatic hydrocarbon size

A database of astrophysically relevant, infrared spectral measurements on a wide variety of neutral as well as positively and negatively charged polycyclic aromatic hydrocarbons (PAHs), ranging in size from C10H8 through C48H20, is now available to extend the interstellar PAH model. Beyond simply indicating general characteristics of the carriers, this collection of data now makes it possible to conduct a more thorough interpretation of the details of the interstellar spectra and thereby derive deeper insights into the nature of the emitting material and conditions in the emission zones. This Letter is the first such implementation of this spectral database. The infrared spectra of PAH cations, the main PAH form in the most energetic emission zones, are usually dominated by a few strong features in the 1650-1100 cm-1 (6.1-9.1 microns) region that tend to cluster the vicinity of the interstellar emission bands at 1610 and 1320 cm-1 (6.2 and 7.6 microns), but with spacings typically somewhat less than that observed in the canonical interstellar spectrum. However, the spectra in the database show that this spacing increases steadily with molecular size. Extrapolation of this trend indicates that PAHs in the 50-80 carbon atom size range are entirely consistent with the observed interstellar spacing. Furthermore, the profile of the 1610 cm-1 (6.2 microns) interstellar band indicates that PAHs containing as few as 20 carbon atoms contribute to this feature.

Extraterrestrial Environment↗

NASA NTRS2006

Bragg Curve, Biological Bragg Curve and Biological Issues in Space Radiation Protection with Shielding

The space environment consists of a varying field of radiation particles including high-energy ions, with spacecraft shielding material providing the major protection to astronauts from harmful exposure. Unlike low-LET gamma or X-rays, the presence of shielding does not always reduce the radiation risks for energetic charged particle exposure. Since the dose delivered by the charged particle increases sharply as the particle approaches the end of its range, a position known as the Bragg peak, the Bragg curve does not necessarily represent the biological damage along the particle traversal since biological effects are influenced by the track structure of both primary and secondary particles. Therefore, the biological Bragg curve is dependent on the energy and the type of the primary particle, and may vary for different biological endpoints. To achieve a Bragg curve distribution, we exposed cells to energetic heavy ions with the beam geometry parallel to a monolayer of fibroblasts. Qualitative analyses of gamma-H2AX fluorescence, a known marker of DSBs, indicated increased clustering of DNA damage before the Bragg peak, enhanced homogenous distribution at the peak, and provided visual evidence of high linear energy transfer (LET) particle traversal of cells beyond the Bragg peak. A quantitative biological response curve generated for micronuclei (MN) induction across the Bragg curve did not reveal an increased yield of MN at the location of the Bragg peak. However, the ratio of mono-to bi-nucleated cells, which indicates inhibition in cell progression, increased at the Bragg peak location. These results, along with other biological concerns, show that space radiation protection with shielding can be a complicated issue.

Honglu, Wu↗

NASA NTRS2006

An Energetic Concept of Habitability for the Deep Subsurface

Universally, life must be characterized by a characteristic level of order and complexity. In the most general sense, habitability could then be defined as the set of factors required to allow the creation and maintenance of molecular complexity. These factors are: chemical raw materials; energy with which to assemble those materials into complex molecules and sustain the resultant state of complexity; a solvent that allows the interaction of complex molecules, promotes tertiary structure, and permits compartmentalization; and environmental conditions that permit the assembly and maintenance of complex molecules. On Earth, these general requirements correspond to the major biogenic elements C, H, O, N, P, S; chemical or light energy; the solvent water; and specific ranges of temperature, pH, radiation, ionic strength, and so forth, which have thus far been determined on and exclusively empirical basis. Importantly, while the complete absence of any of these factors ensures uninhabitable conditions, the mere presence of all four does not guarantee habitability. In each case - even that of water - it is a question of degree. This question can be couched in quantitative terms by considering the impact of each of these factors on cellular energy balance. More "extreme" conditions (e.g., high temperature, high or low pH, etc.), lower water activity, and low concentrations of nutrients incur or have potential to be addressed by increased investment of energy on the part of the cell. This must be balanced by energy conservation in the cell, noting that biochemical, mass transport, and abiotic chemical limitations intervene between environmental energy availability and biological energy capture. Similarly, lower boundary conditions are emplaced on useful environmental energy yields by the "quantized" nature of biological energy conservation, and upper boundary conditions are emplaced by energy levels or fluxes that are destructive with respect to complexity. This energetic framework, with boundary conditions supplied by the specifics of the biochemistry in question, offers a generalized, yet quantitative means of assessing the habitability of any system with respect to complex life.

Hoehler, Tori M.↗

NASA NTRS2000

Deep Etching Process Developed for the Fabrication of Silicon Carbide Microsystems

Silicon carbide (SiC), because of its superior electrical and mechanical properties at elevated temperatures, is a nearly ideal material for the microminiature sensors and actuators that are used in harsh environments where temperatures may reach 600 C or greater. Deep etching using plasma methods is one of the key processes used to fabricate silicon microsystems for more benign environments, but SiC has proven to be a more difficult material to etch, and etch depths in SiC have been limited to several micrometers. Recently, the Sensors and Electronics Technology Branch at the NASA Glenn Research Center at Lewis Field developed a plasma etching process that was shown to be capable of etching SiC to a depth of 60 mm. Deep etching of SiC is achieved by inductive coupling of radiofrequency electrical energy to a sulfur hexafluoride (SF6) plasma to direct a high flux of energetic ions and reactive fluorine atoms to the SiC surface. The plasma etch is performed at a low pressure, 5 mtorr, which together with a high gas throughput, provides for rapid removal of the gaseous etch products. The lateral topology of the SiC microstructure is defined by a thin film of etch-resistant material, such as indium-tin-oxide, which is patterned using conventional photolithographic processes. Ions from the plasma bombard the exposed SiC surfaces and supply the energy needed to initiate a reaction between SiC and atomic fluorine. In the absence of ion bombardment, no reaction occurs, so surfaces perpendicular to the wafer surface (the etch sidewalls) are etched slowly, yielding the desired vertical sidewalls.

Beheim, Glenn M.↗

NASA NTRS1993

Energetic Atoms Would Etch Photoresists Anisotropically

Directed beams of single oxygen atoms having kinetic energies between 1 and 5 eV used in anisotropic etching of oxygen-labile photoresist patterns on silicon wafers. Key step in manufacturing integrated circuits on semiconductor wafers. Damage to semiconductor material under photoresist layer reduced or eliminated. Method incorporated into lithographic processes for fabrication of integrated circuits.

Koontz, Steven↗

NASA NTRS1992

Particle acceleration in solar flares - Observations

Contrary to our historical understanding, the energetic particles in most major solar proton events do not come from the flare itself. The particle abundances, ionization states, time evolution, and longitude distributions all indicate that the particles are accelerated from the ambient plasma by a shock wave driven by a coronal mass ejection in these events. In contrast, the particles that do come from impulsive solar flares are unique in character. These particles are electron rich, have He-3/He-4 enhancements of up to 10,000, and enhancements in heavy elements such as Fe/C by factors of 10. The high ionization state of Fe, +20 indicates that the material has been heated to temperatures of about 2 x 10 exp 7 K. It is generally believed that preferential heating by selective absorption of plasma waves is combined with stochastic acceleration in these events. Recent studies of the broad gamma-ray lines emitted by energetic particles within the flare loops indicate that they are also Fe-rich, He-3 rich and proton-poor like the particles seen at 1 AU. In large impulsive events, particles from the impulsive phase may be reaccelerated by a coronal blast-wave shock.

Reames, Donald V.↗

DOE OSTI2020

Mixed-Valent Copper Chalcogenides: Tuning Structures and Electronic Properties Using Multiple Anions

A series of mixed-anion copper chalcogenides have been prepared using solid-state methods including ACu 4.2 TeS 2 (A = K, Rb, Cs), which adopt the KCu 4 S 3 structure type. The mixedanion motif has an expanded sublattice, relative to KCu 4 S 3 , that can accommodate additional Cu atoms at its interstitial sites that are unoccupied in the parent structure. The variable temperature transport shows that the materials are p-type metals with carrier densities on the order of 10 21 cm -3 and room-temperature electrical conductivity as high as 4000 S cm -1 . Band structures calculated using density functional theory corroborate the experimental data and indicate that the interstitial Cu atoms lower the carrier concentration and increase the Fermi level of the materials. The layered structure has Te and S atoms occupying unique sites within the ACu 4.2 TeS 2 structure, where relatively hard S 2- anions prefer Wyckoff positions where they can form energetically favorable acid-base interactions with hard alkali cations. The phenomenon is observed in the related K 3 Cu 8 Te 2 S 4 system, which also has a fully ordered layered structure. Here, we believe that the report provides new chemical guidelines for targeting ordered multianion structures, as well as a unique method for tuning the electronic properties of metallic chalcogenides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Mesocrystal growth through oriented sliding and attachment of nanoplates

Oriented attachment is a critical, yet poorly understood, crystal growth pathway based on the self-assembly of nanocrystals. During oriented attachment, solvent-separated particles align and coalesce through forces that enable precise rotation and translation. While prior studies emphasized intragap forces driving crystallographic alignment, the forces enabling uniform stacking and superlattice formation remain unclear. Here, we demonstrate how macroscopic gibbsite mesocrystals emerge from nanoplates guided into staggered positions by directional sliding. Electron microscopy and X-ray scattering reveal the monoclinic superlattice structure, based on nanoplate stacking with a uniform ≈50° stagger along the gibbsite [010] direction. In situ liquid-cell TEM captures preferential sliding along the gibbsite [010] direction, decelerating with increasing particle overlap. Molecular dynamics simulations reveal that this staggered arrangement corresponds to a global free-energy minimum, rather than full alignment. The simulations also confirm that sliding along the [010] direction is energetically favored and provide insight into the role of interfacial water in achieving long-range ordered assemblies. These insights highlight the energy landscape’s role in oriented attachment, with implications for material synthesis and hierarchical structures in nature.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Subthreshold Erosion of an Organic Polymer Induced by Multiple Shots of an X-Ray Free-Electron Laser

We report solids irradiated by energetic photons can be eroded in two modes, depending on the radiation intensity. High average, low-peak power sources, e.g., synchrotron radiation and high-order harmonics, induce desorption of the material at a low etch rate. In contrast, high-peak-power radiation from extreme ultraviolet and x-ray lasers usually causes a massive removal of the material even by a single shot. In this contribution, an effective material erosion is reported in PMMA exposed to multiple accumulated pulses generated by the free-electron x-ray-laser Linac Coherent Light Source (LCLS, tuned at a photon energy of 830 eV in this study, operated in Menlo Park at Stanford, CA, USA) at a fluence below the single-pulse ablation threshold. The effect is caused by polymer-chain scissions initiated by single photons carrying enough energy to break the C—C bounds. High efficiency of the erosion is supposed to occur due to a correlation of the single-photon effects. The subthreshold damage exhibits a nonlinear dose dependence resulting from a competition between chain scissions and cross-linking processes. The cross-linking is proven by Raman spectroscopy of the irradiated polymer. Two theoretical models of the x-ray free-electron-laser-induced erosion are suggested, which provide an excellent agreement with the experimental results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1984

Antisoiling technology: Theories of surface soiling and performance of antisoiling surface coatings

Physical examination of surfaces undergoing natural outdoor soiling suggests that soil matter accumulates in up to three distinct layers. The first layer involves strong chemical attachment or strong chemisorption of soil matter on the primary surface. The second layer is physical, consisting of a highly organized arrangement of soil creating a gradation in surface energy from a high associated with the energetic first layer to the lowest possible state on the outer surfce of the second layer. The lowest possible energy state is dictated by the physical nature of the regional atmospheric soiling materials. These first two layers are resistant to removal by rain. The third layer constitutes a settling of loose soil matter, accumulating in dry periods and being removed during rainy periods. Theories and evidence suggest that surfaces that should be naturally resistant to the formation of the first two-resistant layers should be hard, smooth, hydrophobic, free of first-period elements, and have the lowest possible surface energy. These characteristics, evolving as requirements for low-soiling surfaces, suggest that surfaces or surface coatings should be of fluorocarbon chemistry. Evidence for the three-soil-layer concept, and data on the positive performance of candidate fluorocarbon coatings on glass and transparent plastic films after 28 months of outdoor exposure, are presented.

Cuddihy, E. F.↗

NASA NTRS1981

Evidence for the acceleration of ionospheric O/+/ in the magnetosheath of Venus

Plasma spectra from 12 orbits of the Pioneer-Venus Orbiter are reported which suggest the presence of ionospheric material in the magnetosheath plasma near and sunward of the terminator plane. Each spectrum shows a high E/q peak, consistent with O(+) moving at a speed lower than or comparable to that of the ambient magnetosheath plasma. It is pointed out that even though the data set is limited, the most intense heavy-ion fluxes clearly occur at altitudes less than a few thousand km. With the identification of the energetic component at O(+), the data reveal a trend for the speed of O(+) near the planet to be lower than the local magnetosheath speed, whereas the two speeds are comparable at altitudes above a few thousand km. These data, in combination with related observations that indicate O(+) moving at ambient speed in the distant wake, suggest that ionospheric material is swept up by the magnetosheath, accelerated to ambient speed within a few thousand km, and carried back through the wake region.

Mihalov, J. D.↗

DOE OSTI2020

Mitigating Damage to Hybrid Perovskites Using Pulsed-Beam TEM

Using a pulsed-beam transmission electron microscope, we discover a reduction in damage to methylammonium lead iodide (MAPbI3) as compared to conventional beams delivered at the same dose rates. For rates as low as 0.001 e·Å –2 ·s –1 , we find up to a 17% reduction in damage at a total dose of 10 e·Å –2 . We systematically study the effects of number of electrons in each pulse and the duration between pulse arrival. Damage increases for both, though the number of electrons per pulse has a larger effect. A crossover is identified, where a pulsed beam causes more damage than a conventional one. Although qualitatively similar to previous findings, the degree to which damage is reduced in MAPbI3 is less than that observed for other materials (e.g., C36H74), supporting the hypothesis that the effects are material- and damage-mechanism-dependent. Despite this, the observation here of damage reduction for relatively large electron packets (up to 200 electrons per pulse) suggests that MAPbI3 is in fact less susceptible to irradiation than C36H74, which may be related to reported self-healing effects. This work provides insights into damage processes and durability in hybrid perovskites and also illustrates the viability of using pulsed-beam TEM to explore the associated molecular-level routes to degradation, analogous to laser-accelerated energetic pulsed electron beams and the study of damage to biomolecules, cells, and tissues in radiobiology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Design of biphenylene-derived tunable dirac materials

The exploration of carbon allotropes has unveiled a series of two-dimensional (2D) materials with unique electronic and mechanical properties, yet the need for stable structures with tailored electronic properties persists. Here, in this study, we introduce a new class of 2D carbon allotropes derived from the biphenylene network (BPN), incorporating acetylenic linkages to tune their structural and electronic characteristics. Through density functional theory calculations, we identified ten novel BPN-derived structures that exhibit both energetic and dynamic stability, confirmed by cohesive energy and phonon spectrum analyses. Among them, BPN-02 and BPN04 are metallic, featuring critically-tilted type-III Dirac cones under ~ 5 % biaxial strain, while BPN-22 is a semiconductor with a band gap of 0.95 eV and exhibits highly anisotropic carrier mobility. Additionally, these structures demonstrate significant anisotropy in their elastic properties, further distinguishing them from other 2D carbon materials like graphene. Our findings suggest that these novel BPN-based structures have strong potential for next-generation electronic and optoelectronic applications, providing new avenues for the design and synthesis of advanced carbon materials.

2D carbon allotropes↗

NASA NTRS1973

Positron-annihilation radiation from neutron stars.

Matter accreted on the surfaces of neutron stars consists of energetic particles of a few tens to one or two hundred MeV per nucleon, depending on the neutron-star mass. In addition to heat, such particles produce nuclear reactions with the surface material. It is proposed that the recently observed 473 plus or minus 30 keV spectral feature from the galactic center is gravitationally redshifted positron-annihilation radiation produced at the surfaces of neutron stars. The principal observational tests of the model would be the detection of nuclear gamma-ray lines from the galactic center.

Ramaty, R.↗

NASA NTRS1975

The sources of material comprising a mass ejection coronal transient

The origin of the material ejected during a white-light coronal transient on August 26 and 27, 1973, is investigated using simultaneous observations of a slowly ascending prominence and the more rapid accompanying coronal transient. Nearly identical simultaneous images of the prominence were obtained over a six-hour period in the H-alpha and He II (304 A) emission lines; contemporaneous Skylab coronograph observations over approximately 1.5 hours showed that the mass-ejection coronal transient rose above the ascending prominence. Based on analysis of these observations, it is concluded that: (1) the bulk of the ejected material originated in the lower corona, despite the lack of an observed depletion there; (2) the material in the transient was at coronal temperature and was visible in polarized radiation due to Thomson scattering of photospheric light by free electrons; and (3) the total event was far larger, more energetic, and longer lasting than would have been inferred from the prominence observations alone.

Hildner, E.↗

NASA NTRS1995

Interstellar Dust Connections to Interplanetary Dust

The organic component of the interstellar medium, which has revealed itself through the ubiquitous 3.4 micrometer hydrocarbon absorption feature, is widespread throughout the disk of our galaxy and has been attributed to dust grains residing in the diffuse interstellar medium. The absorption band positions near 3.4 micrometers are characteristic of C-H stretching vibrations in the -CH3 and -CH2- groups of saturated aliphatic hydrocarbons associated with perturbing chemical groups. The production of complex molecules is thought to occur within dense molecular clouds when ice- mantled grains are processed by various energetic mechanisms. Studies of the processing of interstellar ices and the subsequent production of organic residues have relevance to studies of interplanetary dust, because primitive solar system bodies are likely reservoirs of organic material, either preserved from the interstellar medium or produced in situ. A comparison of the interstellar organics and the Murchison meteorite illustrates the importance of probing the interstellar connection to the solar system, because although the carbonaceous meteorites are undoubtedly highly processed, they do retain specific interstellar signatures (such as diamonds, SiC grains, graphite and enriched D/H). The organic component, while not proven interstellar, has a remarkable similarity to the interstellar organics observed in over a dozen sightlines through our galaxy. This paper compares spectra from laboratory organics produced through the processing of interstellar ice analog materials with the high resolution infrared observations of the interstellar medium in order to investigate the mechanisms (such as ion bombardment, plasma processing, and UV photolysis) that may be producing the organics in the ISM. Comparisons to interplanetary dust particles, comets, and meteorites are discussed.

Pendleton, Y. J.↗