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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 OSTI2026

Charged Defects in UO 2 Bulk and Surface: A First-Principles Study

Uranium dioxide (UO 2 ) is the primary fuel used in nuclear reactors. Under the extreme heat and radiation inside a reactor, this material inevitably develops defects in its crystal structure. To investigate the nature and behavior of these defects, DFT+U calculations were employed to investigate charged point defects in both bulk UO 2 and its most stable surface, the (111) plane. The formation of defects and their impact on the electronic structure were systematically examined. The results reveal that these defects introduce localized electronic states, alter magnetic behavior, and modify the structural properties. In general, such defects act as deep traps capable of capturing and retaining charge carriers. The stability of these defects depends strongly on the chemical environment and the position of the Fermi level. Surface defect calculations reveal that oxygen vacancies form more readily at the surface than in the bulk over a wide range of electron chemical potential, with subsurface oxygen vacancies being more stable than those in the top layer. Overall, the findings demonstrate how charged defects influence magnetism, transport, and stability in UO 2 , providing insights that may guide improvements in the safety and efficiency of nuclear fuel.

36 MATERIALS SCIENCE↗
NASA NTRS2004

FPGA-Based, Self-Checking, Fault-Tolerant Computers

A proposed computer architecture would exploit the capabilities of commercially available field-programmable gate arrays (FPGAs) to enable computers to detect and recover from bit errors. The main purpose of the proposed architecture is to enable fault-tolerant computing in the presence of single-event upsets (SEUs). [An SEU is a spurious bit flip (also called a soft error) caused by a single impact of ionizing radiation.] The architecture would also enable recovery from some soft errors caused by electrical transients and, to some extent, from intermittent and permanent (hard) errors caused by aging of electronic components. A typical FPGA of the current generation contains one or more complete processor cores, memories, and highspeed serial input/output (I/O) channels, making it possible to shrink a board-level processor node to a single integrated-circuit chip. Custom, highly efficient microcontrollers, general-purpose computers, custom I/O processors, and signal processors can be rapidly and efficiently implemented by use of FPGAs. Unfortunately, FPGAs are susceptible to SEUs. Prior efforts to mitigate the effects of SEUs have yielded solutions that degrade performance of the system and require support from external hardware and software. In comparison with other fault-tolerant- computing architectures (e.g., triple modular redundancy), the proposed architecture could be implemented with less circuitry and lower power demand. Moreover, the fault-tolerant computing functions would require only minimal support from circuitry outside the central processing units (CPUs) of computers, would not require any software support, and would be largely transparent to software and to other computer hardware. There would be two types of modules: a self-checking processor module and a memory system (see figure). The self-checking processor module would be implemented on a single FPGA and would be capable of detecting its own internal errors. It would contain two CPUs executing identical programs in lock step, with comparison of their outputs to detect errors. It would also contain various cache local memory circuits, communication circuits, and configurable special-purpose processors that would use self-checking checkers. (The basic principle of the self-checking checker method is to utilize logic circuitry that generates error signals whenever there is an error in either the checker or the circuit being checked.) The memory system would comprise a main memory and a hardware-controlled check-pointing system (CPS) based on a buffer memory denoted the recovery cache. The main memory would contain random-access memory (RAM) chips and FPGAs that would, in addition to everything else, implement double-error-detecting and single-error-correcting memory functions to enable recovery from single-bit errors.

Some, Raphael↗
NASA NTRS2018

Modeling of Orbital and Attitude Dynamics of Nanosatellites Controlled via Active Electrostatic Charging

The large-scale exploration of airless bodies, such as asteroids and moons, is gaining interest, however it is limited by mobility issues: the lack of atmosphere, low gravity, and unknown soil properties pose difficult challenges for many forms of traditional locomotion. The environment in proximity of these bodies is also electrically charged due to interactions with solar wind and UV radiation. The EGlider (Electrostatic Glider) concept would be able to overcome these mobility issues by leveraging the natural environment, allowing operations in close proximity of the surface, while enabling long duration missions by minimizing propellant consumption. The EGlider is an advanced concept for small satellite mobility and propulsion, which relies on the electric fields naturally present around airless bodies in order to generate forces and torques useful for maneuvering. It does so by extending electrically charged appendages, which enable it to electrostatically soar above the surface. By differentially charging its electrodes it can also produce torques to control its attitude. The charges are maintained by continuous active ion or electron emission from the spacecraft, in order to cancel out the neutralizing influx of charges from surrounding plasma. An investigation of the spacecraft-plasma interaction was carried out. This included studying the effect of electrode geometry and calculating the charge-to-mass ratios required to enable several mission scenarios. Long, thin wire electrodes were identified to be the most power-efficient and would allow power-to-weight ratios achievable with current nanosatellite technologies. High electrode potential represents the main limiting factor for the system design. In order to test the feasibility of active control by means of differential charging, a simple 2D interaction model was developed, and a feedback controller to stabilize the vehicle was tested in a simulation environment. The results confirmed that good performance could be obtained for both position and attitude control. Finally, a dedicated software was developed for future simulation and testing of control strategies for the EGlider. This software allows to study the trajectory and attitude of an arbitrarily configured spacecraft in the proximity of an arbitrarily defined main airless body. The spacecraft can be assembled from basic parts, each with specified electrical, mass and optical properties. Efficient models allow to calculate gravitational and electrical interactions with the rotating main body and the local plasma field, as well as solar radiation pressure effects. Control models can be implemented as simple plug-in functions and easily tested. The preliminary validation campaign showed good matching with the reference cases that have been analyzed.

Corpino, Sabrina↗
DOE OSTI2025

Bridging the gap between molecules and materials in quantum chemistry with localized active spaces

The number of materials that “bridge the gap” between single molecules and extended solids, such as metal-organic frameworks and organic semiconductors, has been increasing. Consequently, there is a growing need for modeling approaches that effectively integrate the real-space molecular perspective employed by computational chemists and the reciprocal-space dispersive perspective employed by computational physicists. Here, we propose the localized active space (LAS) approach as a promising method to successfully bridge this gap. The LAS approach extends the active space concept from multiconfigurational methods such as complete active space self-consistent field theory to multiple molecular fragments via a product-form wave function ansatz. Here, we apply this method to solid state phenomena by treating each unit cell as a fragment with different sets of local quantum numbers (e.g., charge and excitation number). State interaction between these LAS states (LASSI) thus provides a comprehensive basis for the study of charge and energy transfer, meeting and surpassing the capabilities of single-reference fragmentation approaches such as constrained density functional theory (cDFT). Most centrally, we show how combining this LASSI approach with multiconfigurational pair-density functional theory (MC-PDFT) provides an elegant and efficient method to compute band structures that capture multiconfigurational character. We apply the LASSI band structure approach to the computation of band gaps in stretched hydrogen chain, polyacetylene, and bulk nickel oxide (NiO), finding good or excellent quantitative agreement with reference values in all cases. Additionally, we use the LAS basis in one-dimensional model systems to demonstrate its ability to treat difficult solid-state phenomena such as exciton transfer and excitation at p-n junctions.

method development↗
DOE OSTI2024

Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods

Modeling chemical reactions with quantum chemical methods is challenging when the electronic structure varies significantly throughout the reaction and when electronic excited states are involved. Multireference methods, such as complete active space self-consistent field (CASSCF), can handle these multiconfigurational situations. However, even if the size of the needed active space is affordable, in many cases, the active space does not change consistently from reactant to product, causing discontinuities in the potential energy surface. The localized active space SCF (LASSCF) is a cheaper alternative to CASSCF for strongly correlated systems with weakly correlated fragments. The method is used for the first time to study a chemical reaction, namely the bond dissociation of a mono-, di-, and triphenylsulfonium cation. LASSCF calculations generate smooth potential energy scans more easily than the corresponding, more computationally expensive CASSCF calculations while predicting similar bond dissociation energies. Furthermore, our calculations suggest a homolytic bond cleavage for di- and triphenylsulfonium and a heterolytic pathway for monophenylsulfonium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2017

New Global Electron Density Observations from GPS-RO in the D- and E-Region Ionosphere

A novel retrieval technique is developed for electron density (N(sub e)) in the D- and E-region (80-120 km) using the high-quality 50-Hz GPS radio occultation (GPS-RO) phase measurements. The new algorithm assumes a slow, linear variation in the F-region background when the GPS-RO passes through the D- and E-region, and extracts the N(sub e) profiles at 80-130 km from the phase advance signal caused by N(sub e). Unlike the conventional Abel function, the new approach produces a sharp N(sub e) weighting function in the lower ionosphere, and the N(sub e) retrievals are in good agreement with the IRI (International Reference Ionosphere) model in terms of monthly maps, zonal means and diurnal variations. The daytime GPS-RO N(sub e) profiles can be well characterized by the alpha-Chapman function of three parameters (N(sub mE), h(sub mE) and H), showing that the bottom of E-region is deepening and sharpening towards the summer pole. At high latitudes the monthly GPS-RO N(sub e) maps at 80-120 km reveal clear enhancement in the auroral zones, more prominent at night, as a result of energetic electron precipitation (EEP) from the outer radiation belt. The D-/E-region auroral N(sub e) is strongly correlated with K(sub p) on a daily basis. The new N(sub e) data allow further comprehensive analyses of the sporadic E (E(sub s)) phenomena in connection with the background N(sub e) in the E-region. The layered (2-10 km) and fluctuated (less than 2 km) E(sub s) components, namely N(sub e_Layer) than N(sub e_Pert), are extracted with respect to the background N( sub e_Region) on a profile-by-profile basis. The N(sub e_Layer) component has a strong but highly-refined peak at approximately 105 km, with an amplitude smaller than N(sub e_Region) approximately by an order of magnitude. The N(sub e_Pert) component, which was studied extensively in the past, is approximately 2 orders of magnitude weaker than N(sub e_Layer). Both N(sub e_Layer) and N(sub e_Pert) are subject to significant diurnal and semidiurnal variations, showing downward progression with local time in amplitude. The 11-year solar cycle dominates the N(sub e) interannual variations, showing larger N(sub e_Region) and N(sub e_Layer) but smaller N(sub e_Pert) amplitudes in the solar maximum years. Enhanced Ne profiles are often observed in the polar winter, showing good correlation with solar proton events (SPEs) and geomagnetic activity. The new methodology offers great potential for retrieving low N(sub e) in the D-region, where radio propagation and communication blackouts can occur due to enhanced ionization. For space weather applications it is recommended for GPSRO operations to raise the top of high-rate data acquisition to approximately 140 km in the future.

GSP-R↗
NASA NTRS2010

Low Mass Printable Devices for Energy Capture, Storage, and Use

The energy-efficient, environmentally friendly technology that will be presented is the result of a Space Act Agreement between NthDegree Technologies Worldwide, Inc., and the National Aeronautics and Space Administration's (NASA's) Marshall Space Flight Center (MSFC). The work combines semiconductor and printing technologies to advance lightweight electronic and photonic devices having excellent potential for commercial and exploration applications. Device development involves three projects that relate to energy generation and consumption: (1) a low-mass efficient (low power, low heat emission) micro light-emitting diode (LED) area lighting device; (2) a low-mass omni-directional efficient photovoltaic (PV) device with significantly improved energy capture; and (3) a new approach to building super-capacitors. These three technologies, energy capture, storage, and usage (e.g., lighting), represent a systematic approach for building efficient local micro-grids that are commercially feasible; furthermore, these same technologies, appropriately replacing lighting with lightweight power generation, will be useful for enabling inner planetary missions using smaller launch vehicles and to facilitate surface operations during lunar and planetary surface missions. The PV device model is a two sphere, light trapped sheet approximately 2-mm thick. The model suggests a significant improvement over current thin film systems. For lighting applications, all three technology components are printable in-line by printing sequential layers on a standard screen or flexographic direct impact press using the three-dimensional printing technique (3DFM) patented by NthDegree. One primary contribution to this work in the near term by the MSFC is to test the robustness of prototype devices in the harsh environments that prevail in space and on the lunar surface. It is anticipated that this composite device, of which the lighting component has passed off-gassing testing, will function appropriately in such environments consistent with NASA s exploration missions. Advanced technologies such as this show promise for both space flight and terrestrial applications.

Frazier, Donald O.↗
NASA NTRS2001

Scintillation Effects on Space Shuttle GPS Data

Irregularities in ionospheric electron density result in variation in amplitude and phase of Global Positioning System (GPS) signals, or scintillation. GPS receivers tracking scintillated signals may lose carrier phase or frequency lock in the case of phase sc intillation. Amplitude scintillation can cause "enhancement" or "fading" of GPS signals and result in loss of lock. Scintillation can occur over the equatorial and polar regions and is a function of location, time of day, season, and solar and geomagnetic activity. Mid latitude regions are affected only very rarely, resulting from highly disturbed auroral events. In the spring of 1998, due to increasing concern about scintillation of GPS signals during the upcoming solar maximum, the Space Shuttle Program began to assess the impact of scintillation on Collins Miniaturized Airborne GPS Receiver (MAGR) units that are to replace Tactical Air Control and Navigation (TACAN) units on the Space Shuttle orbiters. The Shuttle Program must determine if scintillation effects pose a threat to safety of flight and mission success or require procedural and flight rule changes. Flight controllers in Mission Control must understand scintillation effects on GPS to properly diagnose "off nominal" GPS receiver performance. GPS data from recent Space Shuttle missions indicate that the signals tracked by the Shuttle MAGR manifest scintillation. Scintillation is observed as anomalous noise in velocity measurements lasting for up to 20 minutes on Shuttle orbit passes and are not accounted for in the error budget of the MAGR accuracy parameters. These events are typically coincident with latitude and local time occurrence of previously identified equatorial spread F within about 20 degrees of the magnetic equator. The geographic and seasonal history of these events from ground-based observations and a simple theoretical model, which have potential for predicting events for operational purposes, are reviewed.

Goodman, John L.↗
DOE OSTI2024

Pyrochlore-type lanthanide titanates and zirconates: Synthesis, structural peculiarities, and properties

This contribution provides a thorough examination of the structural characteristics of pyrochlore-type lanthanide titanates and zirconates Ln2Ti2O7 and Ln2Zr2O7, across various length scales. This paper also examines their processing, interesting physical properties (electrical, magnetic, and thermal characteristics), and responses to high pressure and ion irradiation. Brief sections on the elemental oxides' crystal chemistry, pertinent phase diagrams, and energetics of defect formation are also provided. Pyrochlore-type Ln2Ti2O7 and Ln2Zr2O7 stand out as truly multifunctional materials. Moreover, they have emerged as fascinating materials due to magnetic geometrical frustration, arising from the ordering of magnetic Ln3+ and non-magnetic Ti4+ (or Zr4+) cations into separate, interpenetrating lattices of corner-sharing tetrahedra. This results in a diverse array of exotic magnetic ground states, such as spin-ice (e.g., Dy2Ti2O7 or Ho2Ti2O7) or quantum spin ice (e.g., Tb2Ti2O7), observed at both low and room temperatures. They also exhibit varied electrical and electrochemical characteristics. Some members such as Gd2Zr2O7, function as fast ion conductors with a conductivity (σ) of ≈10−2 S·cm−1 at 800 °C and activation energy (Ea) ranging from 0.85 to 1.52 eV, depending on the degree of structural disorder. Others, such as Gd2TiMoO7, are mixed ionic-electronic conductors with σ ≈ 25 S·cm−1 at 1000 °C, making them promising candidate materials for applications in energy conversion and storage devices and oxygen separation membranes. Their exceptionally low thermal conductivity (e.g., κ ∼ 1.1–1.7 W·m−1·K−1 between 700 and 1200 °C for Ln2Zr2O7), close to the glass-like lower limit of highly disordered solids, positions them as valuable materials for thermal barrier coatings. They can also effectively accommodate actinides (e.g., Pu, Np, Cm, Am) in solid solutions and sustain prolonged exposure to radiation due to alpha-decay events, while preserving the integrity of the periodic atomic structure. Proposed as major components in actinide-bearing ceramics, they contribute to the long-term immobilization and disposal of long-lived waste radionuclides from nuclear programs. Some of these properties are displayed simultaneously, opening avenues for new applications. Despite the wealth of data available in the literature, this review highlights the need for a better understanding of order/disorder processes in pyrochlore-type materials and the influence of the structural length scale on their physical and chemical properties. Recent experimental evidence has revealed that pyrochlore short-range structure is far more complex than originally thought. Moreover, pyrochlore local structure is now believed to include short-range, lower symmetry, ordered domains, such as the orthorhombic weberite-type of structure. Notably, short- and long-range structures appear decoupled across different length scales and temperature regimes, and these differences persist even in well-ordered samples. We believe that the pyrochlore structure offers a unique opportunity for examining the interplay between chemical composition, defect chemistry, and properties. In Memoriam: Rodney C. Ewing, Fondly Remembered.

Physics↗
DOE OSTI2025

Ionization-driven competitive (recovery) process in pre-damaged KTaO 3 : A brief review

The nuclear (S n ) and electronic (S e ) energy dissipation processes have been considered to be independent and largely uncorrelated, influencing our understanding of ion–solid interaction and damage processes in the last decades. Recently, however, it has become more generally accepted that S n and S e are coupled as they interact both in time and space. To decouple these processes, separating these effects in experiments using sequential dual-beam irradiations have become accepted as the logical path to advance the understanding of complex interactions between S e and pre-existing defects that may be created from displacement events. This experimental approach has been recently applied to studies of KTaO 3 to reveal new insights into this critical research topic. Here, we offer a forward-looking and comprehensive perspective on the fundamental coupling between Se and pre-existing defects in KTaO 3 . The origins behind the competitive two-stage phase transition process leading to damage healing are revealed and discussed. Furthermore, the evidence resulting from synergistic effects is also included for comparison. Additionally, our findings are rationalized using both Se and the ion velocity as key parameters. We highlight how the inelastic thermal spike (i-TS) calculations provide insights into the nature of this coupled process and further confirm that the ion velocity effect governs annealing kinetics. This work emphasizes that through the introduction of a small amount of local disorder in materials, MeV ion irradiation (i.e., not extreme S e ) may also be one additional option in subsequent material modification and functionalization.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Defect Complexes in CrSBr Revealed Through Electron Microscopy and Deep Learning

Atomic defects underpin the properties of van der Waals materials, and their understanding is essential for advancing quantum and energy technologies. Scanning transmission electron microscopy is a powerful tool for defect identification in atomically thin materials, and extending it to multilayer and beam-sensitive materials would accelerate their exploration. Here, we establish a comprehensive defect library in a bilayer of the magnetic quasi-1D semiconductor CrSBr by combining atomic-resolution imaging, deep learning, and calculations. We apply a custom-developed machine learning work flow to detect, classify, and average point vacancy defects. This classification enables us to uncover several distinct Cr interstitial defect complexes, combined Cr and Br vacancy defect complexes, and lines of vacancy defects that extend over many unit cells. We show that their occurrence is in agreement with our computed structures and binding energy densities, reflecting the intriguing layer interlocked crystal structure of CrSBr. Our ab initio calculations show that the interstitial defect complexes give rise to highly localized electronic states. These states are of particular interest due to the reduced electronic dimensionality and magnetic properties of CrSBr and are, furthermore, predicted to be optically active. Our results broaden the scope of defect studies in challenging materials and reveal new defect types in bilayer CrSBr that can be extrapolated to the bulk and to over 20 materials belonging to the same FeOCl structural family.

deep learning↗
DOE OSTI2026

Co-Design of Charge Transport Superhighways to Connect Catalytic Sites in Soft Photoelectrochemical Systems

Efficient photon-to-electron-to-molecule conversion requires multi-length scale control over charge transport pathways, where electronic charges are delivered to catalytic sites under high mass transport flux. A fundamental question is how can we co-design charge transport pathways to promote efficient charge transfer to/from catalytic sites in complex three-dimensional architectures? Soft conducting polymer systems offer exceptional promise to provide three-dimensional charge transport networks, where electrolyte (ion and solvent) can interdiffuse to promote long-lived charge carriers and the molecular nature allows for strategic synthetic design of catalytic sites. Herein we combine theoretical and experimental approaches to investigate the earliest stages of photoelectrochemical deposition of near-surface catalytic sites (Pt) on soft bulk heterojunction polymeric semiconductors composed of a prototype donor (PTB7-Th) and a prototype acceptor (N2200) as a model system towards better understanding molecular catalyst-polymer site interactions. We focus initially on photoelectrochemical deposition of low Pt loadings, nanoparticle sizes (formed by progressive nucleation) below 20 nm, for both density functional theory (DFT) modeling studies and for spectroscopic characterization using surface-sensitive X-ray and UV-photoemission (XPS/UPS). DFT modeling of “n-type” N2200 slabs reveal for the first time that sulfur atoms in the thiophene units serve as the lowest-energy adsorption sites for single Pt atoms, while larger Pt clusters engage more complexly with both thiophene and naphthalene diimide (NDI) core sites. Changes in chemical composition observed by X-ray photoelectron spectroscopy (XPS) support the DFT predictions, and the angle-resolved measurements reveal that Pt nucleation initiates at subsurface sites which appear to be localized active domains that promote charge transport/transfer and enable vertical growth toward the surface. These results suggest that light-activated Pt nanoparticle deposition decorates energetically distinct sites, where photoactivity is dictated by the local energetics of those sites, and the fact that they represent the termini of charge transport “super-highways” – a small percentage of the total volume of the donor/acceptor polymeric active layer which carries most of the photocurrent generated during both Pt deposition and photoelectrochemical HER. We posit that these initial studies provide a foundational strategy for design of catalytic sites in the near surface regions of complex polymeric materials and advancing soft semiconductor-based photoelectrochemical systems. Achieving a nanometer-scale understanding of catalyst deposition and the impact of local composition and energetics on that placement, should ultimately provide the design guidelines (co-design) for a broad array of catalysts at sites that optimize that efficiency and maximize platform durability.

14 SOLAR ENERGY↗
DOE OSTI2026

Superlattice reflection signatures of the insulator–metal transition in V 3 O 5 thin films

Nanoelectronic systems that are inspired by the brain are increasingly looking to insulator–metal transition (IMT) materials as they can mimic the response characteristics of neurons to temperature changes so that these can be used in robotic and computational applications. V 3 O 5 has an insulator–metal transition at ∼430 or ∼80 K higher than VO 2 and provides a unique high-temperature opportunity for these types of applications. Here, in this work, we track the structural evolution of V 3 O 5 thin films across the IMT through conventional selected-area electron diffraction (SAED) and four-dimensional scanning TEM (4D-STEM), correlated with temperature-dependent resistance measurements. SAED patterns show reversible evidence of superlattice reflections associated with the IMT—present below T IMT and absent above it—consistent with the accompanying drop in resistance. At room temperature, nanobeam electron diffraction patterns further reveal three local configurations: (i) type I regions with clean patterns lacking superlattice reflections and spot splitting; (ii) type II regions exhibiting rows of superlattice reflections and split spots indicative of crystallographic variants; and (iii) type III regions with negligible superlattice reflections but larger spot splitting suggestive of overlapping domains of insulating and conducting phases likely driven by local lattice distortions. Upon heating, the superlattice reflections disappear between 413 and 453 K, concurrent with the resistance drop at T IMT , consistent with the emergence of a conducting phase. The overall diffraction geometry remains essentially unchanged up to 573 K, implying that relative domain orientations persist through the transition. These observations reveal nanoscale structural heterogeneity in V 3 O 5 thin films across the IMT and inform operation in regimes where mixed-phase textures are expected. A plausible indexing framework rationalizing the observed geometries is presented in the Discussion section, alongside its limitations and alternative interpretations.

25 ENERGY STORAGE↗
DOE OSTI2025

Dilute magnetic impurity-induced effective phonon magnetic moment in Fe-doped monolayer MoS 2

Realization of large effective phonon magnetic moment in monolayer MoS 2 has established an important route for exploring intriguing magnetic phenomena in a nonmagnetic material. The sizable coupling between the orbital transition and the circularly polarized phonon results in the large effective phonon magnetic moment. In this work, using magneto-Raman spectroscopy, we investigate substitutional doping of magnetic atoms as a tuning knob of the electronic and phononic properties of MoS 2 . We show that Fe-doping polarizes the spin of the conduction bands and introduces a localized Fe band underneath the conduction band. As a result, an additional orbital transition between the Mo 4d and Fe 3d states emerges, producing an orbital-phonon hybridized mode at 283 cm −1 . Our magnetic field dependent measurements demonstrate that this new mode carries 2.8 $\mu_{\mathrm{B}}$ effective phonon magnetic moment, which is comparable to that of the undoped MoS 2 . Moreover, even though a long-range magnetic order is absent in Fe-doped MoS 2 , the local magnetic moment of Fe modifies the nature of the spin fluctuation, producing monotonically increasing quasielastic scattering spectral weight as temperature decreases. Our results highlight two-dimensional dilute magnetic semiconductors synthesized by substitutional doping as a promising material platform to manipulate the phonon magnetic moment through orbital-phonon coupling.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Microscopic Dynamics Controls Coupling and Cluster Formation in Brush Particle Solids

Thermodynamics-based models predict the structure of polymer-grafted nanoparticles (PGNs) as well as their assembly behavior based on geometric parameters such as particle size, degree of polymerization, and density of grafted chains. The role of microscopic polymer dynamics, such as the mobility of repeat units in the melt state, in the evolution of the structure and properties remains unknown. Brillouin light spectroscopy (BLS), due to its capability to concurrently discern the local and global elastic properties of PGN assemblies, enables the probing of microscopic processes, such as brush interdigitation, sensitive to the annealing of the assembly. For poly(methyl methacrylate) (PMMA)-grafted silica (SiO 2 ) PGNs in the dry powder state and annealed above the glass transition temperature, BLS revealed fully reversible local elasticity, indicative of limited interdigitation between adjacent PGNs. This contrasts with polystyrene (PS)−SiO 2 analogs that displayed ready (and irreversible) fusion of brush layers during annealing. The retardation of brush interdigitation in PMMA-grafted systems is surprising, given the similar thermomechanical properties of both polymers, and is rationalized as the consequence of higher friction between PMMA repeats compared to PS. Microscopic dynamics thus has a profound impact on the kinetic path of structure (and property) evolution and thus should be considered during the processing of PGNs into functional hybrid materials.

chemical structure↗
NASA NTRS2007

Efficient Implementation of an Optimal Interpolator for Large Spatial Data Sets

Scattered data interpolation is a problem of interest in numerous areas such as electronic imaging, smooth surface modeling, and computational geometry. Our motivation arises from applications in geology and mining, which often involve large scattered data sets and a demand for high accuracy. The method of choice is ordinary kriging. This is because it is a best unbiased estimator. Unfortunately, this interpolant is computationally very expensive to compute exactly. For n scattered data points, computing the value of a single interpolant involves solving a dense linear system of size roughly n x n. This is infeasible for large n. In practice, kriging is solved approximately by local approaches that are based on considering only a relatively small'number of points that lie close to the query point. There are many problems with this local approach, however. The first is that determining the proper neighborhood size is tricky, and is usually solved by ad hoc methods such as selecting a fixed number of nearest neighbors or all the points lying within a fixed radius. Such fixed neighborhood sizes may not work well for all query points, depending on local density of the point distribution. Local methods also suffer from the problem that the resulting interpolant is not continuous. Meyer showed that while kriging produces smooth continues surfaces, it has zero order continuity along its borders. Thus, at interface boundaries where the neighborhood changes, the interpolant behaves discontinuously. Therefore, it is important to consider and solve the global system for each interpolant. However, solving such large dense systems for each query point is impractical. Recently a more principled approach to approximating kriging has been proposed based on a technique called covariance tapering. The problems arise from the fact that the covariance functions that are used in kriging have global support. Our implementations combine, utilize, and enhance a number of different approaches that have been introduced in literature for solving large linear systems for interpolation of scattered data points. For very large systems, exact methods such as Gaussian elimination are impractical since they require 0(n(exp 3)) time and 0(n(exp 2)) storage. As Billings et al. suggested, we use an iterative approach. In particular, we use the SYMMLQ method, for solving the large but sparse ordinary kriging systems that result from tapering. The main technical issue that need to be overcome in our algorithmic solution is that the points' covariance matrix for kriging should be symmetric positive definite. The goal of tapering is to obtain a sparse approximate representation of the covariance matrix while maintaining its positive definiteness. Furrer et al. used tapering to obtain a sparse linear system of the form Ax = b, where A is the tapered symmetric positive definite covariance matrix. Thus, Cholesky factorization could be used to solve their linear systems. They implemented an efficient sparse Cholesky decomposition method. They also showed if these tapers are used for a limited class of covariance models, the solution of the system converges to the solution of the original system. Matrix A in the ordinary kriging system, while symmetric, is not positive definite. Thus, their approach is not applicable to the ordinary kriging system. Therefore, we use tapering only to obtain a sparse linear system. Then, we use SYMMLQ to solve the ordinary kriging system. We show that solving large kriging systems becomes practical via tapering and iterative methods, and results in lower estimation errors compared to traditional local approaches, and significant memory savings compared to the original global system. We also developed a more efficient variant of the sparse SYMMLQ method for large ordinary kriging systems. This approach adaptively finds the correct local neighborhood for each query point in the interpolation process.

Memarsadeghi, Nargess↗
DOE OSTI2026

Characterization of Electronic Stress-Induced Changes in Multilayer MoS 2

Transition metal dichalcogenides like molybdenum disulfide (MoS 2 ) are compelling for next-generation electronic devices. In this work, we investigate the impact of electronic stress on MoS 2 to illustrate that observational and phenomenological information on multiple devices can be useful to describe changes in the device, and caution against the rationalization of paltry results as representative or correlative to device behavior. Here, we stress MoS 2 by applying a sustained 20 V DC bias to study the material’s response. Post-stress electronic characterization revealed nonuniform shifts in current–voltage (I–V) behavior alongside microscale changes. Complementary mechanical, spectroscopic, and scanning microwave impedance measurements showed that stress-induced features locally modulate stiffness, surface potential, Raman intensity, and charge carrier density. We correlated I–V behavior with morphological features (wrinkles, tears, folds, height) and device-level geometry (MoS 2 overlap with electrodes, channel area, contact length) on 50 test structures across five chips to move beyond anecdotal conclusions. We found no universal correlations before DC stress. However, device-level geometry was correlated with I–V behavior after DC stress, suggesting that electrode contacts play a more dominant role than morphology in determining performance. Delamination and thinning induced by DC stress led to localized reductions in charge carrier density within the affected regions. Further, delamination and thinning appear to map to I–V device performance in a few samples, but the correlation is lost when a larger sample size is considered. This suggests significant sample-to-sample variability in surface electronic states of the test structures. We also discuss how environmental factors introduced during fabrication may contribute to the observed heterogeneous device response. Progress will require high-resolution, multimodal analysis across many samples constructed under controlled, clean conditions. By building data sets that capture variability, we can better identify the true drivers of performance.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Singly occupied 4⁢𝑓 antiferromagnetic insulators: CePO 4 and CeVO 4

Rare-earth containing wide band gap oxides, which provide spin-photon interface and narrow linewidth optical emission, are getting significant attention as the most promising candidate materials in advancing quantum transduction and memories. Here, in this work, from ab initio calculations, we identify antiferromagnetic ground states in structurally preferred monoclinic CePO 4 and tetragonal CeVO 4 exhibiting localized occupied and unoccupied Ce 4⁢𝑓 states with 4⁢𝑓−4⁢𝑓 transition characteristics. Interestingly, in CePO 4 , O 2⁢𝑝 and P 3⁢𝑝 states hybridize negligibly with Ce 4⁢𝑓 states, while in CeVO 4 , V 3⁢𝑑 and O 2⁢𝑝 states hybridize and appear as extended states in between the occupied and unoccupied Ce 4⁢𝑓 states. Here, phonon calculations and analysis identify and differentiate Raman active phonon modes along with the spin phonon coupling of Ce in both CePO 4 and CeVO 4 that ultimately lead to different 4⁢𝑓 ground-state crystal-field multiplets, which are critical to accurately describe electronic transitions for foundational quantum transduction and memories. Further, the identified 𝐶 1 site symmetry of Ce, lacking inversion symmetry in CePO 4 , is relevant for quantum memories and 𝐷 2⁢𝑑 site symmetry of Ce exhibiting inversion symmetry in CeVO 4 is relevant for quantum transduction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗