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DOE OSTI2026

The scientific case for concurrent neutron and X-ray scattering and spectroscopy

The interrogation of materials with X-rays or neutrons to determine structure, energetics, and dynamics is fundamental to advancing physical and chemical materials science and enabling innovative material technologies. A persistent challenge in materials development is that progress depends on understanding structure and dynamics across multiple length and time scales in increasingly complex, multicomponent systems featuring interfaces, heterogeneity, and hierarchical organization. Despite rapidly growing demands on materials characterization, current experimental approaches are almost exclusively based on isolated X-ray or neutron scattering and spectroscopy, reflecting a paradigm largely unchanged for decades. To assess the scientific need for a new experimental paradigm, a 3-day workshop sponsored by the U.S. National Science Foundation (NSF) was held at the SpringHill Suites, San Jose, California, from June 2 to 4, 2022. The workshop brought together 70 national and international experts who critically evaluated opportunities enabled by concurrent neutron and X-ray (NeX) scattering, spectroscopy, and imaging experiments. The participants reached a clear consensus that establishing NeX capabilities is crucial for advancing the science of complex materials in the United States. This report illustrates the scientific drivers for NeX experiments through representative examples spanning biomaterials, energy materials, soft matter, nanomaterials, quantum materials, geoscience, and applied materials research. The complementarity of neutrons and X-rays is essential for robust model development and refinement, particularly in multiphase and multicomponent systems. While joint refinement of data from separate experiments is valuable, concurrent measurements uniquely eliminate uncertainties arising from sample evolution, environmental drift, and irreproducibility associated with experiments performed at different locations and times. Realizing NeX capabilities will require the development of new instrumentation, data analysis frameworks, and robust sample environments compatible with both neutron and X-ray probes. Addressing these challenges will enable unambiguous interpretation of complex materials behavior and open new frontiers in materials research.

X-ray↗

NASA NTRS1993

An investigation of the effect of surface impurities on the adsorption kinetics of hydrogen chemisorbed onto iron

The goal of this program was to develop an understanding of heterogeneous kinetic processes for those molecular species which produce gaseous hydrogen degradation of the mechanical properties of metallic structural materials. Although hydrogen degradation of metallic materials is believed to result from dissolved protonic hydrogen, the heterogeneous hydrogen interface transport processes often dominate the kinetics of degradation. The initial step in the interface transport process is the dissociative chemisorption of the molecular species at the metal surface followed by hydrogen absorption into and transport through the bulk. The interaction of hydrogen with the surfaces of alpha-2(Ti3Al) titanium aluminide, gamma(TiAl) titanium aluminide, and beryllium were studied.

Shanabarger, Mickey R.↗

NASA NTRS1996

First Cycle Heterogeneous Deformation Behavior and Cyclic Shakedown Phenomena of Nitinol Near A(sub f) Temperatures

Experimental observations on the cyclic behavior of a NiTi alloy (Nitinol) at temperatures in the neighborhood of the A(sub f) (austenite finish) temperature are presented. The strongly heterogeneous nature of the deformation behavior of this material at temperatures within this regime during the first cycle is examined with emphasis placed on the difficulties that the existence of such phenomena pose on the formulation of realistic constitutive relations. It is further demonstrated that this heterogeneity of deformation persists on subsequent cycles with the result that the hysteretic cyclic behavior of these alloys can exhibit a point to point variation in an otherwise uniform geometry. The experimental observations on the deformation behavior of this alloy show that it is strongly dependent on temperature and prior deformation history of the sample, thus resulting in an almost intractable problem with respect to capturing an adequate constitutive description from either experiment or modeling.

Jones, H. N.↗

DOE OSTI2024

Unveiling the effect of composition on nuclear waste immobilization glasses’ durability by nonparametric machine learning

Abstract Ensuring the long-term chemical durability of glasses is critical for nuclear waste immobilization operations. Durable glasses usually undergo qualification for disposal based on their response to standardized tests such as the product consistency test or the vapor hydration test (VHT). The VHT uses elevated temperature and water vapor to accelerate glass alteration and the formation of secondary phases. Understanding the relationship between glass composition and VHT response is of fundamental and practical interest. However, this relationship is complex, non-linear, and sometimes fairly variable, posing challenges in identifying the distinct effect of individual oxides on VHT response. Here, we leverage a dataset comprising 654 Hanford low-activity waste (LAW) glasses across a wide compositional envelope and employ various machine learning techniques to explore this relationship. We find that Gaussian process regression (GPR), a nonparametric regression method, yields the highest predictive accuracy. By utilizing the trained model, we discern the influence of each oxide on the glasses’ VHT response. Moreover, we discuss the trade-off between underfitting and overfitting for extrapolating the material performance in the context of sparse and heterogeneous datasets.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Stress and Strain Heterogeneity and Persistence in Uniaxially‐ and Triaxially‐Loaded Sandstone

Two critical questions in brittle rock mechanics are how rocks developed localized strains and to what extent internal stress heterogeneity controls this localization and subsequent macroscopic failure. Definitive answers have not yet been found, but would provide insight into rock fracture mechanics as relevant to hydrocarbon extraction and sequestration. Here, we use synchrotron X‐ray tomography (XRT) and 3D X‐ray diffraction (3DXRD) during uniaxial and triaxial tests on Nugget and Bentheimer sandstones to examine strain and stress localization prior to mechanical failure. 3DXRD was used to measure intra‐granular lattice strains which were used to compute elastic stress tensors of each grain. Digital volume correlation (DVC) was applied to XRT images to determine the strain field in the sample. Both samples featured marked spatial heterogeneity, localization, and temporal persistence of elevated stresses and strains during their mechanical deformation toward failure. Both samples featured a majority of grains with at least one principal stress component that was tensile, a signature of the influence of heterogeneity on stress transmission. Measurements further revealed that compressive stress orientations and statistics evolved in a similar manner to those of inter‐particle forces in loose granular materials, with triaxially‐compressed rock exhibiting enhanced grain stress heterogeneity compared to uniaxially‐compressed rock. Our results complement recent work by others who employed XRT and scanning 3DXRD to study triaxially‐compressed sandstone, but extend those results to uniaxial compression, sandstones of varied porosity, and grain stress measurements throughout the 3D full extent of the samples rather than in a single layer examined with scanning 3DXRD.

58 GEOSCIENCES↗

DOE OSTI2026

Ultrasonic-Assisted Extrusion Processing for Enhancing Physical Properties of High-Density Polyethylene by Flow-Induced Crystallization

The evolution of crystallinity resulting from stress imposed on a melt, known as flow-induced crystallinity, can strongly influence the mechanical and physical properties of semicrystalline polymers. This study investigates shear-induced crystallization by applying an ultrasonic field to the melt flow as it passes through dies with various geometries. A custom-built sonication die is employed for controlling the dynamic temperature and shear environment, resulting in molecular alignment and potential for flow-induced crystallization. Application of both conventional and ultrasonic shear rates at the equilibrium melt temperature of high-density polyethylene (HDPE) was investigated to accelerate crystallinity and manipulate the crystal morphology across the film in pursuit of improved mechanical and gas barrier properties without the need for additives or other polymer layers. The relationships among ultrasonic-assisted extrusion processing, polymer structure, and performance were analyzed using wide- and small-angle X-ray scattering (WAXS and SAXS), tensile testing, and oxygen transmission rate (OTR) analysis. Multiple linear regression models were implemented to predict the correlation among HDPE structure, process, and properties. Structural analysis revealed that both conventional and ultrasonic shear rates had the most significant influence on lamellar spacing and redistribution of rigid and soft amorphous fractions within the crystalline domains, ultimately dictating the mechanical and physical properties of the films. The goal is to explore the potential of the ultrasonic-assisted high crystallinity monolayer that can replace some of the functionality of complex, heterogeneous multilayer packaging with a single-material film having enhanced oxygen barrier properties.

crystallinity↗

DOE OSTI2025

Dark-field X-ray microscopy with structured illumination for three-dimensional imaging

Dark-field X-ray microscopy is a lens-based technique that enables real-space imaging of heterogeneous micro- and meso-scale ordered materials. However, achieving accurate three-dimensional (3D) reconstruction often requires meticulous sample alignment or rastering, requiring complex rotational setups and extended acquisition times. To address these challenges, we introduce a structured illumination technique optimized for 3D imaging of ordered materials at sub-micrometer length scales. Our approach employs a coded aperture to spatially modulate the incident X-ray beam, enabling 3D structural reconstruction from images captured at various aperture positions. Unlike current 3D imaging approaches, which often rely on rotational or rastering methods, our technique uses scanning X-ray silhouettes of the coded aperture for depth resolution along the diffraction axis. This eliminates the need for sample rotation or rastering, resulting in a highly stable and efficient imaging modality. We validated the efficacy of this approach through experimental imaging of an isolated twin domain within a bulk single crystal of an iron pnictide using a dark-field X-ray microscope. This advancement aligns with the enhanced brightness upgrades of modern synchrotron radiation facilities, unlocking new possibilities for high-resolution imaging of ordered materials.

47 OTHER INSTRUMENTATION↗

NASA NTRS1982

Containerless processing of Nb-Ge alloys in a long drop tube

The thirty-two meter drop tube at the Marshall Space Flight Center was used to study the effect of zero gravity containerless processing on the structure and properties of materials. The concept involves the suppression of heterogeneous nucleation of solid in liquid and, therefore, solidification accompanied by large degrees of undercooling. Under these conditions metastable phases can be formed or, at the very least, unique nonequilibrium microstructures (containing equilibrium phases) with unique properties can be produced. The drop tube solidification was applied to niobium base alloys with emphasis on the Nb-Ge binary system in an effort to produce metastable phases with high superconducting transition temperatures in bulk specimens. In the past, only lower Ge alloys (Nb-13 a/o, Nb-18 a/o, and Nb-22 a/o) could be undercooled. Higher Ge alloys (e.g., Nb-25 a/o Ge and Nb-27 a/o Ge) can now be undercooled on a routine basis.

Bayuzick, R. J.↗

NASA NTRS2003

The Petrography of Meteoritic Nano-Diamonds

At least some meteoritic nanodiamonds are likely of presolar origin because of their association with anomalous Xe-HL and Te isotopic components indicative of a supernova (SN) origin. But the abundance of Xe is such that only approx. 1 in 10(exp 6) nano-diamonds contains a Xe atom, and the bulk C-13/C-12 composition of nano-diamond acid residues is chondritic (solar). Therefore, it is possible that a significant fraction of meteoritic nano-diamonds formed within the solar nebula. Nano-diamonds have recently been detected for the first time within the accretion discs of young stars by the Infrared Space Observatory (ISO). No comparable evidence of nanodiamonds in the interstellar medium has yet been found. We have identified nano-diamonds in acid etched thin-sections of meteorites, polar micrometeorites, and interplanetary dust particles (IDPs) with the goal of determining their distribution as a function of heliocentric distance. (It is assumed the meteorites and the polar micrometeorites are from asteroids at 2-4 AU and at least some of the IDPs are from comets at >50AU). We found that nano-diamonds are heterogeneously distributed throughout carbon-rich meteoritic materials (we identified them in some IDPs and not in others), and that their abundance may actually decrease with heliocentric distance, consistent with the hypothesis that some of them formed within the inner solar system and not in a presolar (SN) environment. In order to gain further insight about the origins of meteoritic nano-diamonds we are currently investigating their distribution in unetched thin-sections. We have examined a chondritic cluster IDP (U220GCA), fragments of the Tagish Lake (CM1) meteorite, and a SN graphite spherule (KE3d8) isolated from the Murchison (CM) meteorite. We selected U220GCA because its nano-diamond abundance (in acid etched thin-sections) appears to be as much as approx. 10X higher than in Murchison matrix, Tagish Lake because it has a higher reported nano-diamond abundance than other carbonaceous chondrites (approx. 3650-4330 ppm), and KE3d8 because it is a carbon spherule with an isotopic composition suggesting that it is a bone fide presolar SN grain.

Dai, Z. R.↗

NASA NTRS2013

Spatially Resolving Ocean Color and Sediment Dispersion in River Plumes, Coastal Systems, and Continental Shelf Waters

Satellite remote sensing of ocean color in dynamic coastal, inland, and nearshorewaters is impeded by high variability in optical constituents, demands specialized atmospheric correction, and is limited by instrument sensitivity. To accurately detect dispersion of bio-optical properties, remote sensors require ample signal-to-noise ratio (SNR) to sense small variations in ocean color without saturating over bright pixels, an atmospheric correction that can accommodate significantwater-leaving radiance in the near infrared (NIR), and spatial and temporal resolution that coincides with the scales of variability in the environment. Several current and historic space-borne sensors have met these requirements with success in the open ocean, but are not optimized for highly red-reflective and heterogeneous waters such as those found near river outflows or in the presence of sediment resuspension. Here we apply analytical approaches for determining optimal spatial resolution, dominant spatial scales of variability ("patches"), and proportions of patch variability that can be resolved from four river plumes around the world between 2008 and 2011. An offshore region in the Sargasso Sea is analyzed for comparison. A method is presented for processing Moderate Resolution Imaging Spectroradiometer (MODIS) Aqua and Terra imagery including cloud detection, stray lightmasking, faulty detector avoidance, and dynamic aerosol correction using short-wave- and near-infrared wavebands in extremely turbid regions which pose distinct optical and technical challenges. Results showthat a pixel size of approx. 520 mor smaller is generally required to resolve spatial heterogeneity in ocean color and total suspended materials in river plumes. Optimal pixel size increases with distance from shore to approx. 630 m in nearshore regions, approx 750 m on the continental shelf, and approx. 1350 m in the open ocean. Greater than 90% of the optical variability within plume regions is resolvable with 500 m resolution, and small, but significant, differences were found between peak and nadir river flow periods in terms of optimal resolution and resolvable proportion of variability.

MODIS↗

NASA NTRS1991

Matrix cracking in composite laminates with resin-rich interlaminar layers

Fracture mechanics analysis and test data for a toughened composite material that has a resin-rich interlaminar layer (RIL) were used to investigate in situ strength. Exposure to a range of environmental conditions was considered. A parametric analysis study was performed to judge the effects of laminate and material variables. A finite thickness effect, indicating an interaction between ply group thickness and effective flaw size, was found dominant. The magnitude of the effect was directly related to RIL stiffness. In situ strength was found to decrease with decreasing RIL stiffness. This work indicates the need to use a fracture mechanics model of actual lamina microstructure and heterogeneous properties to predict in situ strength in materials with RIL.

Ilcewicz, Larry B.↗

NASA NTRS1990

Trace element and isotopic effects arising from magma migration beneath mid-ocean ridges

The trace element concentrations and isotopic ratios in the magma erupted on mid-ocean ridges may differ from those in the source material due to physical effects such as porous flow dispersion, exchange of trace elements between the fluid and solid phases during magma migration, and convective mixing in magma chambers. These differences are in addition to those produced by better known processes such as fractional crystallization and partial melting. The effects of the three former processes are described. It is predicted that magma typically reaches the subridge magma chambers with a spatial heterogeneity only slightly reduced from that of the source material, but with a subdued variation in time. Convective mixing then further reduces the spatial heterogeneity. Application of the results for convective mixing to a recent Fourier analysis of Sr-87/Sr-86 variations along the Mid-Atlantic Ridge suggests that the falloff in amplitude of variation observed with decreasing wavelength in the Mid-Atlantic Ridge data cannot be explained by convective mixing in magma chambers. Instead, it is postulated that this falloff is due to the mechanics of the production and/or the solid-state convective mixing of chemical and isotopic heterogeneities in the solid mantle.

Kenyon, Patricia M.↗

DOE OSTI2025

Faceted NiO(111) nanosheets: morphological and catalytic evolution for the oxygen evolution reaction

The renaissance of the energy system through the use of green hydrogen by water electrolysis lies behind the development of abundant, active, and scalable catalysts for the oxygen evolution reaction (OER). A fundumental understanding of the surface properties for these materials is of vital importance in producing viable heterogenous catalysts. In this feature article, we summarize several years of collaborative work on a uniquely faceted NiO(111) nanosheet possessing hexagonal holes with a focus on understanding how the evolution of the catalyst surface and bulk composition effects OER performance. The importance of surface faceting, morphological evolution, and metal combination by different doping strategies are all analyzed and summarized to further improve the material's performance. Furthermore, microwave and supercritical synthesis processes are utilized to understand how varying wet-chemical techniques effect the formation of the NiO(111) nanosheet and activity of the material. We discuss our chosen strategies and the difficulties encountered with optimizing a catalyst surface for the OER.

08 HYDROGEN↗

DOE OSTI2026

Spatial Correlations of the Poisson Model for Radiation Transport

Characterizing the relationship between bulk physical properties and mixing in randomly heterogeneous media is a central challenge across many areas of science and engineering. A benchmark model for such studies is the Poisson model, a random tessellation of space by a Poisson process of hyperplanes. In radiation transport studies, the lack of exact expressions for the Poisson model’s spatial multipoint functions has led to approximate methods being used, introducing unquantified sources of error. Here, we recently introduced an exact solution for the Poisson model’s multipoint functions and closely related conditional probability functions (CPFs), providing a new opportunity to understand and reduce these sources of error. In this paper, we enable a more rigorous investigation of radiation transport in stochastic media by applying the recently introduced exact solution for the Poisson model’s CPFs. This paper consists of three main contributions. First, we introduce a unified framework for CPFs of the Poisson model, encompassing the recently introduced exact CPFs as well as the previously introduced atomic mix, nearest-neighbor, and combination CPFs. This framework also includes existing pruning techniques for the approximate CPFs, such as angular exclusion, as well as a novel form of angular exclusion suitable for the exact CPFs. Second, we use the exact CPFs to characterize the spatial regions where each approximate three-point CPF is most accurate, thereby explaining the observed hierarchy of accuracy among the approximate models. Finally, we evaluate material transmittance, reflectance, and flux in a three-dimensional test problem using conditional point sampling, demonstrating the relationship between CPF accuracy and transport simulation accuracy.

Poisson model↗

NASA NTRS1992

High-resolution Earth-based lunar radar studies: Applications to lunar resource assessment

The lunar regolith will most likely be a primary raw material for lunar base construction and resource extraction. High-resolution radar observations of the Moon provide maps of radar backscatter that have intensity variations generally controlled by the local slope, material, and structural properties of the regolith. The properties that can be measured by the radar system include the dielectric constant, density, loss tangent, and wavelength scale roughness. The radar systems currently in operation at several astronomical observatories provide the ability to image the lunar surface at spatial resolutions approaching 30 m at 3.8 cm and 12.6 cm wavelengths and approximately 500 m at 70 cm wavelength. The radar signal penetrates the lunar regolith to a depth of 10-20 wavelengths so the measured backscatter contains contributions from the vacuum-regolith interface and from wavelength-scale heterogeneities in the electrical properties of the subsurface material. The three wavelengths, which are sensitive to different scale structures and scattering volumes, provide complementary information on the regolith properties. Aims of the previous and future observations include (1) analysis of the scattering properties associated with fresh impact craters, impact crater rays, and mantled deposits; (2) analysis of high-incidence-angle observations of the lunar mare to investigate measurement of the regolith dielectric constant and hence porosity; (3) investigation of interferometric techniques using two time-delayed observations of the same site, observations that require a difference in viewing geometry less than 0.05 deg and, hence, fortuitous alignment of the Earth-Moon system when visible from Arecibo Observatory.

Stacy, N. J. S.↗

DOE OSTI2025

Nanotomography for Quantitative 3D Particle Reconstruction

Particulates are ubiquitous across fuel cycle operations and carry critical information about particle formation, processing, and potential proliferation-related activities. Traditional analytical techniques, including micro-Raman spectroscopy and standard electron microscopy, are often limited in spatial resolution or dimensionality, particularly when used to examine metallic or submicron-scale features. Understanding particle morphology, phase distribution, and internal porosity is essential for constraining formation conditions, thermodynamic environments, and material transport behavior. In this report, we demonstrate the application of plasma focused ion beam nanotomography to reconstruct micron-scale particulates at nanoscale resolution. Using high-resolution backscattered electron imaging and Avizo software, we obtained 3D reconstructions that enabled quantitative analysis of particle morphology, phase composition, and internal voids. Representative examples include a Ta particle with a large central void and a composite particle with embedded tetrahedral crystalline structures. These reconstructions reveal structural and compositional details that are inaccessible through conventional 2D imaging. The results demonstrate that nanotomography provides both qualitative and quantitative insights into particle formation and behavior. Using nanotomography, porosity and phase distributions can be quantified to inform models of particle density, transport, and solidification conditions. Beyond technical insights, the workflow developed here establishes a transferable capability for analyzing heterogeneous particles and has potential applications in bulk materials studies via x-ray computed tomography or other volumetric imaging modalities. Ongoing efforts are focused on optimizing the workflow to process multiple particles simultaneously, increasing throughput and statistical robustness. Overall, this work illustrates the power of nanotomography as a tool for connecting particulate morphology to formation mechanisms, composition, and transport, thereby strengthening analytical capabilities for nuclear forensics, fuel cycle analysis, and related scientific investigations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2025

Hidden domain boundary dynamics toward crystalline perfection

A central paradigm of nonequilibrium physics concerns the dynamics of heterogeneity and disorder, impacting processes ranging from the behavior of glasses to the emergent functionality of active matter. Understanding these complex mesoscopic systems requires probing the microscopic trajectories associated with irreversible processes, the role of fluctuations and entropy growth, and the timescales on which nonequilibrium responses are ultimately maintained. Approaches that illuminate these processes in model systems may enable a more general understanding of other heterogeneous nonequilibrium phenomena, and potentially define ultimate speed and energy cost limits for information processing technologies. Here, we apply ultrafast single-shot X-ray photon correlation spectroscopy to resolve the nonequilibrium, heterogeneous, and irreversible mesoscale dynamics during a light-induced phase transition in a (PbTiO 3 ) 16 /(SrTiO 3 ) 16 superlattice. Such ferroelectric superlattice systems are a useful platform to study phase transitions and topological dynamics due to their high degree of tunability. This provides an approach for capturing the nucleation of the light-induced phase, the formation of transient mesoscale defects at the boundaries of the nuclei, and the eventual annihilation of these defects, even in systems with complex polarization topologies. We identify a nonequilibrium correlation response spanning >10 orders of magnitude in timescales, with multistep behavior similar to the plateaus observed in supercooled liquids and glasses. We further show how the observed time-dependent long-time correlations can be understood in terms of stochastic and non-Markovian dynamics of domain walls, encoded in waiting-time distributions with power-law tails. This work defines possibilities for probing the nonequilibrium and correlated dynamics of disordered and heterogeneous media.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Molecular-Scale Insights into the Heterogeneous Interactions between an m -Terphenyl Isocyanide Ligand and Noble Metal Nanoparticles

The structural and chemical properties of metal nanoparticles are often dictated by their interactions with molecular ligand shells. These interactions are highly material-specific and can vary significantly even among elements within the same group or materials with similar crystal structure. In this study, we surveyed the heterogeneous interactions between an m-terphenyl isocyanide ligand and Au and Ag nanoparticles (NPs) at the single-molecule limit. Specifically, we found that the ligation behavior with this molecule differs significantly between that of Au and AgNPs. Surface-enhanced Raman spectroscopy measurements revealed unique enhancement factors for two molecular vibrational modes between two metal surfaces, indicating different ligand binding geometries. Molecular-level characterization using scanning tunneling microscopy allowed us to directly visualize these variations between Ag and Au surfaces, which we assign as two distinct binding mechanisms. This molecular-scale visualization provides clear insights into the different ligand–metal interactions as well as the chemical behavior and spectroscopic characteristics of isocyanide-functionalized NPs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗