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DOE OSTI2025

Magnetically dependent photovoltages in permalloy films and gratings

Significant photoinduced voltages observed in permalloy structures consist of two contributions with different origins, which depend on illumination conditions, structure geometry and magnetic field in distinct ways. The first component is the plasmon drag effect voltage closely associated with plasmon propagation. The second contribution is magnetically dependent and can be related to photoinduced gradients in the sample temperature and spin polarization. Possible mechanisms of the effect are discussed

36 MATERIALS SCIENCE↗

DOE OSTI2025

Facet-dependent structure and dissociation of water at pristine IrO 2 /water interfaces

Understanding the microscopic structure of water at metal oxide interfaces is crucial for advancing electrocatalysis. IrO 2 , specifically, has shown exceptional activity for electrochemical water oxidation, but we currently lack a fundamental understanding of how the surface structure of IrO 2 impacts water reactivity. In this work, we developed a machine learning potential trained to first-principles accuracy for modeling IrO 2 /water interfaces across different facets: (110), (100), (101), and (001). Using extensive machine learning molecular dynamics simulations, we investigated the spontaneous dissociation of water molecules at these interfaces. Our results reveal a distinct dissociation probability trend: (110) > (100) ≈ (101) > (001), which we attribute primarily to the reaction thermodynamics of surface water dissociation. A strong correlation is observed between the surface Ir–O bond distances and the dissociation probabilities, highlighting the role of surface geometry in modulating reactivity. As a consequence, the interfacial solvation structures and hydrogen bonding environments are dynamically tuned by the varying water dissociation capabilities across facets. This work elucidates how water dissociation energetics depend on surface orientation and interfacial structure, offering atomistic insights into manipulating reaction chemistry at electrocatalytic interfaces.

organic↗

DOE OSTI2024

Spontaneous emergence of straintronics effects and striped stacking domains in untwisted three-layer epitaxial graphene

Emergent electronic phenomena, from superconductivity to ferroelectricity, magnetism, and correlated many-body band gaps, have been observed in domains created by stacking and twisting atomic layers of Van der Waals materials. In graphene, emergent properties have been observed in ABC stacking domains obtained by exfoliation followed by expert mechanical twisting and alignment with the desired orientation, a process very challenging and nonscalable. Here, conductive atomic force microscopy shows in untwisted epitaxial graphene grown on SiC the surprising presence of striped domains with dissimilar conductance, a contrast that demonstrates the presence of ABA and ABC domains since it matches exactly the conductivity difference observed in ABA/ABC domains in twisted exfoliated graphene and calculated by density functional theory. The size and geometry of the stacking domains depend on the interplay between strain, solitons crossing, and shape of the three-layer regions. Interestingly, we demonstrate the growth of three-layer regions in which the ABA/ABC stacking domains self-organize in stable stripes of a few tens of nanometers. The growth-controlled production of isolated and stripe-shaped ABA/ABC domains open the path to fabricate quantum devices on these domains. These findings on self-assembly formation of ABA/ABC epitaxial graphene stripes on SiC without the need of time-consuming and nonscalable graphene exfoliation, alignment, and twisting provide different potential applications of graphene in electronic devices.

Rejhon, Martin (ORCID:000000017775487X)↗

DOE OSTI2021

River sinuosity describes a continuum between randomness and ordered growth

River channels are among the most common landscape features on Earth. An essential characteristic of channels is sinuosity: their tendency to take a circuitous path, which is quantified as along-stream length divided by straight-line length. River sinuosity is interpreted as a characteristic that either forms randomly at channel inception or develops over time as meander bends migrate. Studies tend to assume the latter and thus have used river sinuosity as a proxy for both modern and ancient environmental factors including climate, tectonics, vegetation, and geologic structure. But no quantitative criterion for planform expression has distinguished between random, initial sinuosity and that developed by ordered growth through channel migration. This ambiguity calls into question the utility of river sinuosity for understanding Earth’s history. We propose a quantitative framework to reconcile these competing explanations for river sinuosity. Using a coupled analysis of modeled and natural channels, we show that while a majority of observed sinuosity is consistent with randomness and limited channel migration, rivers with sinuosity ≥1.5 likely formed their geometry through sustained, ordered growth due to channel migration. This criterion frames a null hypothesis for river sinuosity that can be applied to evaluate the significance of environmental interpretations in landscapes shaped by rivers. The quantitative link between sinuosity and channel migration further informs strategies for preservation and restoration of riparian habitat and guides predictions of fluvial deposits in the rock record and in remotely sensed environments from the seafloor to planetary surfaces.

58 GEOSCIENCES↗

DOE OSTI2025

Shear Band Formation in Thin-Film Multilayer Columns Under Compressive Loading: A Mechanistic Study

Micro-pillar compression is a popular experimental technique used for characterizing the mechanical behavior of nano- and micro-laminates. The compressive stress–strain response of the column-shaped thin-film composite can be measured, and the deformation and damage features can be revealed by post-test cross-section microscopy. The development of plastic instability in the form of localized strain concentration (shear bands), leading to eventual failure, is frequently observed. In the present study, a computational approach is used to illustrate the commonality of shear band formation from a continuum standpoint. Systematic finite element analyses are conducted, showing that the strain field tends to become localized once plastic yielding commences. Distinct shear offsets of the layered structure can be revealed from the numerical model, which is similar to those observed in experiments. The actual appearance of shear bands depends on the materials’ constitutive behavior and precise geometries. Post-yield strain hardening reduces the propensity of shear band formation, while strain softening enhances it. Imperfections such as the undulated layer geometry, as well as the frictional characteristics between the specimen and test apparatus, can also influence the shear band morphology and overall stress–strain response.

finite element modeling↗

DOE OSTI2022

Predicting the oxidation states of Mn ions in the oxygen-evolving complex of photosystem II using supervised and unsupervised machine learning

Abstract Serial Femtosecond Crystallography at the X-ray Free Electron Laser (XFEL) sources enabled the imaging of the catalytic intermediates of the oxygen evolution reaction of Photosystem II (PSII). However, due to the incoherent transition of the S-states, the resolved structures are a convolution from different catalytic states. Here, we train Decision Tree Classifier and K-means clustering models on Mn compounds obtained from the Cambridge Crystallographic Database to predict the S-state of the X-ray, XFEL, and CryoEM structures by predicting the Mn’s oxidation states in the oxygen-evolving complex. The model agrees mostly with the XFEL structures in the dark S 1 state. However, significant discrepancies are observed for the excited XFEL states (S 2 , S 3, and S 0 ) and the dark states of the X-ray and CryoEM structures. Furthermore, there is a mismatch between the predicted S-states within the two monomers of the same dimer, mainly in the excited states. We validated our model against other metalloenzymes, the valence bond model and the Mn spin densities calculated using density functional theory for two of the mismatched predictions of PSII. The model suggests designing a more optimized sample delivery and illumiation systems are crucial to precisely resolve the geometry of the advanced S-states to overcome the noncoherent S-state transition. In addition, significant radiation damage is observed in X-ray and CryoEM structures, particularly at the dangler Mn center (Mn4). Our model represents a valuable tool for investigating the electronic structure of the catalytic metal cluster of PSII to understand the water splitting mechanism.

Plant Sciences↗

DOE OSTI2023

Freeform thermoelectrics in single-step manufacturing: additive manufacturing of bismuth-telluride thermoelectrics

The project succeeded in producing crack-free Bismuth Telluride thermoelectric parts with density exceeding 98% through laser powder bed fusion (LPBF) additive manufacturing (AM). This greatly exceeded the highest previously reported density of 88% and is the highest among all semiconducting materials processed by LPBF. The additively manufactured material shows comparable Seebeck coefficient as conventional form and can be made into complex geometries with reduced material loss. On the other hand, measured properties are dramatically sensitive to the AM process parameters used, such that with identical composition, the Seebeck coefficient can be controllably tuned from +120 µV/K to -207 µV/K, which means the material switches between an n-type to a p-type semiconductor depending on processing. These changes are accompanied by significant differences in the as-processed microstructure due to rapid solidification. A machine learning protocol was developed and greatly reduced the experimental burden of the project, reducing the typical process optimization period of 2 years to 6 months. The project was fully successful in the objective of producing defect-free, complex geometry of bismuth-telluride parts through LPBF, but only partially successful in achieving performance goals. First, cost reduction of manufacturing, as measured by material waste, was successfully reduced by up to 70% compared to conventional manufacturing methods. This exceeded the proposed 30% reduction in materials waste needed to reach the 20% cost reduction goal of the project. On the other hand, the device performance, as measured by Seebeck coefficient, failed to reach the 40% improvement in efficiency. Rather, we observe comparable Seebeck coefficient between AM samples and conventionally processed counterparts. The device-level efficiency improvement does exceed 40% for complex geometry samples due to shape-induced increase in temperature gradients, but this was not the originally proposed metric. The machine learning approach developed in this project greatly accelerated the process optimization and can be adopted for fast development of AM processing parameters for other brittle and otherwise difficult-to-print materials. For the public, we deliver an efficient and widely adoptable process for incorporating waste-heat harvesting thermoelectric devices in both industrial and commercial heat exchangers. The geometric flexibility allows the capturing device to conform to the shape of the heat source to improve the system-level conversion efficiency. The technique can be deployed on any commercial LBPF systems with zero modifications, thus poses minimal adoption barrier for any manufacturer that already employed AM technology. Beyond bismuth-telluride, the machine-learning guided optimization protocol can be used in the future to reduce both the time and cost of process development for AM of other energy conversion and harvesting materials.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Time-Domain Extreme-Ultraviolet Diffuse Scattering Spectroscopy of Nanoscale Surface Phonons

Here, we report the observation of dynamic fringe patterns in the diffuse scattering of extreme ultraviolet light from surfaces, following femtosecond optical excitation. At each point on the detector, the diffuse scattering intensity exhibits oscillations at well-defined frequencies that correspond to surface phonons with wave vectors determined by the scattering geometry, indicating that the optical excitation generates coherent surface phonons propagating in all directions and spanning a wavelength range from 60 to 300 nm. This phenomenon is observed on a variety of samples, including single-layer and multilayer metal films, as well as bulk semiconductors. The measured surface phonon dispersions show good agreement with theoretical calculations. By comparing signal amplitudes from samples with different surface morphologies, we find that the excitation mechanism is linked to the natural surface roughness of the samples. However, the signal is still detectable on extremely smooth surfaces with subnanometer roughness. Our findings demonstrate a simple and effective method for optically exciting coherent surface phonons with nanoscale wavelengths on a wide range of solid samples and establish a foundation for surface phonon spectroscopy in a wave vector range well beyond the limit of conventional surface Brillouin scattering.

Capotondi, F. [Elettra-Sincrotrone Trieste (Italy)↗

DOE OSTI2020

Experimental measurement of energy release from an initiating layer in an insensitive explosive

When subjected to a shock of insufficient strength to trigger prompt reaction, heterogenous condensed phase explosives can form regions where significant amounts of the explosive remain unreacted for times much greater than the reaction time of the detonating explosive. This phenomena is observed for the explosive PBX 9502 (95 wt% TATB) both for planar and oblique input shocks. Here, we build on previous results by performing cylinder expansion (CYLEX) tests where the explosive charge is comprised of a faster core of PBX 9501 (95 wt% HMX) inside a slower annulus of PBX 9502. The detonation in the faster PBX 9501 drives an oblique shock into the adjacent PBX 9502, and an annular transverse initiating layer (IL) results. In the test geometry, the IL travels steadily down the length of the test after a short run distance. At radial positions beyond the IL, an annular region of detonating PBX 9502 is observed. Using standard CYLEX test diagnostics, we infer the total energy release of this experiment. By making the assumptions that (1) the combined energy release is comprised of contributions from detonating PBX 9501, detonating PBX 9502, and the IL in the PBX 9502 and (2) mass-specific energy release for the detonating explosives is approximately the same as typically observed for each explosive, the IL energy release and reaction efficiency can be computed. Results are compared to prior results for a similar geometry, and indicate that while shock deadened PBX 9502 does not detonate promptly, it does eventually release a significant portion of its chemical potential energy over longer timescales on the order of 10 µs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Hydrogen-assisted fracture resistance of pipeline welds in gaseous hydrogen

Fracture resistance of pipeline welds from a range of strength grades and welding techniques was measured in air and 21 MPa hydrogen gas, including electric resistance weld of X52, friction stir weld of X100 and gas metal arc welds (GMAW) of X52, X65 and X100. Welds exhibited a decrease in fracture resistance in hydrogen compared to complementary tests in air. A general trend was observed that fracture resistance in 21 MPa hydrogen gas decreased with increasing yield strength. To accommodate material constraints, two different fracture coupon geometries were used in this study, which were shown to yield similar fracture resistance values in air and 21 MPa hydrogen gas; values using different coupons resulted in less than 15% difference. In addition, fracture coupons were removed from controlled locations in select welds to examine the potential influence of orientation and residual stress. The two orientations examined in the X100 GMAW exhibited negligible differences in fracture resistance in air and, similarly, negligible differences in hydrogen. Residual stress exhibited a modest influence on fracture resistance; however, a consistent trend was not observed between tests in air and hydrogen, suggesting further studies are necessary to better understand the influence of residual stress. A comparison of welds and base metals tested in hydrogen gas showed similar susceptibility to hydrogen-assisted fracture. The overall dominant factor in determining the susceptibility to fracture resistance in hydrogen is the yield strength.

08 HYDROGEN↗

DOE OSTI2024

Mining experimental magnetized liner inertial fusion data: Trends in stagnation morphology

In magnetized liner inertial fusion (MagLIF), a cylindrical liner filled with fusion fuel is imploded with the goal of producing a one-dimensional plasma column at thermonuclear conditions. However, structures attributed to three-dimensional effects are observed in self-emission x-ray images. Despite this, the impact of many experimental inputs on the column morphology has not been characterized. We demonstrate the use of a linear regression analysis to explore correlations between morphology and a wide variety of experimental inputs across 57 MagLIF experiments. Results indicate the possibility of several unexplored effects. For example, we demonstrate that increasing the initial magnetic field correlates with improved stability. Although intuitively expected, this has never been quantitatively assessed in integrated MagLIF experiments. We also demonstrate that azimuthal drive asymmetries resulting from the geometry of the “current return can” appear to measurably impact the morphology. In conjunction with several counterintuitive null results, we expect the observed correlations will encourage further experimental, theoretical, and simulation-based studies. Finally, we note that the method used in this work is general and may be applied to explore not only correlations between input conditions and morphology but also with other experimentally measured quantities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Charge carrier motion and effect of fixed oxide charge in a microstructured silicon radiation detector

Signal formation in a microstructured semiconductor neutron detector is more complex than in planar diode geometry. Three-dimensional microstructures are laterally smaller than the ionization cloud length, and the electric fields may be weak enough to exhibit plasma time effects. This work is the first detailed treatment of charge carrier motion in these complex semiconductor devices to replicate the time profile and signal magnitude. Simulations were performed using COMSOL Multiphysics to investigate various parameters that affect the propagation of the charge cloud. It was observed that the size of the simulated three-dimensional structure had an impact on the induced current pulse, indicating the importance of simulation geometry optimization to accurately simulate charge cloud expansion. COMSOL Multiphysics was used to replicate accurate charge creation profiles using energy deposition information imported from radiation transport codes. A detailed simulation methodology is presented to benchmark preamplifier event pulses along with complexities in modeling the charge carrier motion along the etched microstructured trenches with Si–SiO 2 boundary conditions, including fixed oxide charge and interface trapping.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2025

Advances in understanding vacuum break dynamics in liquid helium-cooled tubes for accelerator beamline applications

Understanding air propagation and condensation following a catastrophic vacuum break in particle accelerator beamlines cooled by liquid helium is essential for ensuring operational safety. This review summarizes experimental and theoretical work conducted in our cryogenics lab to address this issue. Systematic measurements were performed to study nitrogen gas propagation in uniform copper tubes cooled by both normal liquid helium (He I) and superfluid helium (He II). These experiments revealed a nearly exponential deceleration of the gas front, with stronger deceleration observed in He II-cooled tubes. To interpret these results, a one-dimensional (1D) theoretical model was developed, incorporating gas dynamics, heat transfer, and condensation mechanisms. The model successfully reproduced key experimental observations in the uniform tube system. However, recent experiments involving a bulky copper cavity designed to mimic the geometry of a superconducting radiofrequency (SRF) cavity revealed strong anisotropic flow patterns of nitrogen gas within the cavity, highlighting limitations in extrapolating results from simplified tube geometries to real accelerator beamlines. To address these complexities, we outline plans for systematic studies using tubes with multiple bulky cavities and the development of a two-dimensional (2D) model to simulate gas dynamics in these more intricate configurations. As a result, these efforts aim to provide a comprehensive understanding of vacuum breaks in particle accelerators and improve predictive capabilities for their operational safety.

Beamline tube↗

DOE OSTI2022

Visualization and validation of twin nucleation and early-stage growth in magnesium

The abrupt occurrence of twinning when Mg is deformed leads to a highly anisotropic response, making it too unreliable for structural use and too unpredictable for observation. Here, we describe an in-situ transmission electron microscopy experiment on Mg crystals with strategically designed geometries for visualization of a long-proposed but unverified twinning mechanism. Combining with atomistic simulations and topological analysis, we conclude that twin nucleation occurs through a pure-shuffle mechanism that requires prismatic-basal transformations. Also, we verified a crystal geometry dependent twin growth mechanism, that is the early-stage growth associated with instability of plasticity flow, which can be dominated either by slower movement of prismatic-basal boundary steps, or by faster glide-shuffle along the twinning plane. The fundamental understanding of twinning provides a pathway to understand deformation from a scientific standpoint and the microstructure design principles to engineer metals with enhanced behavior from a technological standpoint.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Atomic-scale 3D structural dynamics and functional degradation of Pt alloy nanocatalysts during the oxygen reduction reaction

Pt-based electrocatalysts are the primary choice for fuel cells due to their superior oxygen reduction reaction (ORR) activity. To enhance ORR performance and durability, extensive studies have investigated transition metal alloying, doping, and shape control to optimize the three key governing factors for ORR: geometry, local chemistry, and strain of their surface and subsurface. However, systematic optimization remains incomplete, as it requires an atomic-scale understanding of these factors and their dynamics over potential cycling, as well as their relationship to ORR activity. Here, we implement neural network-assisted atomic electron tomography to measure the 3D atomic structural dynamics and their effects on the functional degradation of PtNi alloy catalysts. Our results reveal that PtNi catalysts undergo shape changes, surface alloying, and strain relaxation during cycling, which can be effectively mitigated by Ga doping. By combining geometry, local chemistry, and strain analysis, we calculated the changes in ORR activity over thousands of cycles and observed that Ga doping leads to higher initial activity and greater stability. These findings offer a pathway to understanding 3D atomic structural dynamics and their relation to ORR activity during cycling, paving the way for the systematic design of durable, high-efficiency nanocatalysts.

Jeong, Chaehwa↗

DOE OSTI2026

Analysis of RF Sheath-Driven Tungsten Erosion at RF Antenna in the WEST Tokamak

This study applies the newly developed STRIPE (Simulated Transport of RF Impurity Production and Emission) framework to analyze tungsten (W) erosion at RF antenna structures in the WEST tokamak. STRIPE integrates SolEdge3x for edge plasma backgrounds, COMSOL for 3D RF sheath potentials, RustBCA for sputtering yields, and GITR for impurity transport and ion energy–angle distributions. Building on prior work by Kumar et al. (2025) Nuclear Fusion, 65, 076039, which validated STRIPE for WEST ICRH discharge #57877, the present study provides a spatially resolved assessment of gross W erosion at both Q2 antenna limiters under ohmic and ICRH conditions. Simulations using 2D SolEdge3x profiles in COMSOL capture rectified sheath potentials exceeding 300 V, leading to strong upper-limiter localization. Both poloidal and toroidal asymmetries are observed and attributed to RF sheath effects, with modeled erosion patterns deviating from experiment—highlighting sensitivity to sheath geometry and plasma resolution. Erosion is driven primarily by high-charge-state oxygen ions (O6+–O8+), while D+ plays a negligible role. Assuming a plasma composition of 1% oxygen and 98% deuterium, STRIPE predicts a 30-fold increase in gross W erosion from ohmic to ICRH phases, consistent with a >25-fold rise in W-I (400.9 nm) brightness. Quantitative agreement is within 5% in the ohmic phase and 30% under ICRH, demonstrating predictive capability. Importantly, the study shows that the magnitude of ICRH-driven W erosion depends strongly on the concentration of light impurities (O, B, N, C), which drive sputtering through high charge states. Cleaner plasma conditions with reduced impurity content are therefore expected to substantially mitigate antenna W sources in WEST and other toroidal fusion devices. These findings establish STRIPE as a predictive framework for RF-induced plasma–material interactions and support its application to reactor-scale antenna design.

Kumar, Atul [ORNL] (ORCID:0000000277475210)↗

DOE OSTI2020

Cross-code comparison of the impact of the fill tube on high yield implosions on the National Ignition Facility

Fill tubes are used to inject deuterium and tritium fuel into inertial confinement fusion capsules fielded on the National Ignition Facility. These fill tubes have been shown to have a detrimental effect on capsule performance, primarily by introducing a low-density pathway into the central fuel region that enables the jetting of ablation material into the hot spot. Due to the complexity of the highly nonlinear flow associated with the fill tube and the challenge of diagnosing the evolution of the fill tube jet late in the implosion experiments, the uncertainty in how this perturbation source evolves is great. In this work, we report on the results of a detailed code comparison performed to understand uncertainties in computational modeling of the impact of fill tubes on implosion performance. The study employed two radiation-hydrodynamics codes, HYDRA and xRAGE, which employ very different meshing strategies and hydrodynamics solvers, as well as two radiation transport methodologies, discrete ordinates and multi-group diffusion. Our results demonstrate generally good agreement between codes through most of the implosion although they indicate sensitivity to opacity averaging methods. Late in the implosion, differences arise in the distribution and amount of contaminant although these differences have a remarkably small impact on the amount of yield reduction due to the fill tube. While these results demonstrate sensitivity in fill tube modeling to algorithmic choices, the observed differences between codes are small relative to known sensitivities due to expected variations in the fill tube geometry. Finally, we have developed a methodology for performing multi-group diffusion simulations that show good agreement with the more accurate discrete ordinates method

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Review of In Situ Sensing for Directed Energy Deposition for Industrial Part Quality Assessment

As the use additive manufacturing (AM) processes continues to grow in critical industries, improved quality assurance methods are becoming increasingly sought after for qualification and certification of AM components. Traditional nondestructive evaluation of printed components is often unable to supply the required confidence in print quality to justify qualification and certification, but the layer-by-layer nature of AM provides unprecedented opportunities for in situ quality inspection. This document summarizes recent developments in process monitoring research specifically related to Directed Energy Deposition (DED). Particular attention is given to three aspects of the highlighted manuscripts: (1) the type of sensors used, (2) features extracted from each sensor modality, and (3) analysis of extracted features for AM quality assessment. Based on the review of the state-of-the-art, several observations have been made. First, none of the reviewed works have applied their trained models to real part geometries, with many of the works relying on single track experiments, thin-walled structures, and cubes. Similarly, there have not been any works demonstrating model generalizability, i.e., a model trained on data from one build allows for fruitful analysis of data from another build. Many works used machine learning techniques to distinguish different process regimes (i.e., normal, keyholing, lack-of-fusion), but very few papers have investigated stochastic variation in an already “optimized” process. Sensor fusion approaches are also limited in the DED sensing literature, but the few works that have employed such techniques have demonstrated the benefits. Finally, registration of in situ data to the build coordinate system is of paramount importance to producing industrially relevant in situ monitoring systems. Data registration allows direct correlations between process anomalies detected in the process monitoring data to localized departures in part quality, but such techniques are generally lacking in the current literature.

36 MATERIALS SCIENCE↗