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DOE OSTI2026

Mechanism of H 2 plasma-enabled reduction of hematite thin films

Hydrogen plasma is gaining significant interest as a promising pathway for direct iron ore reduction and for lowering process temperatures but the reduction mechanism remains poorly understood. In this work we analyzed the plasma and thermal reduction of thin-film hematite (Fe 2 O 3 ) at temperatures below 340 °C using X-ray diffraction and scanning electron microscopy with energy-dispersive X-ray spectroscopy. Plasma reduced the incubation period by an order of magnitude and increased the reduction rate by a factor of 2.6 compared to thermal reduction. Plasma-produced H-atoms facilitate the formation of numerous iron nucleation sites, bypassing the energetically unfavorable dissociative adsorption of H 2 on iron oxide. These iron nuclei can autocatalyze the reduction of the surrounding hematite via a hydrogen spillover mechanism. Our results demonstrate that plasma-derived H-atoms primarily impact the initial nucleation-limited stage. These new insights provide a mechanistic framework that can aid the implementation and optimization of hydrogen plasma-assisted iron oxide reduction at reduced temperatures.

08 HYDROGEN↗

NASA NTRS2009

Mid-Infrared Reflectance Imaging of Thermal-Barrier Coatings

An apparatus for mid-infrared reflectance imaging has been developed as means of inspecting for subsurface damage in thermal-barrier coatings (TBCs). The apparatus is designed, more specifically, for imaging the progression of buried delamination cracks in plasma-sprayed yttria-stabilized zirconia coatings on turbine-engine components. Progression of TBC delamination occurs by the formation of buried cracks that grow and then link together to produce eventual TBC spallation. The mid-infrared reflectance imaging system described here makes it possible to see delamination progression that is invisible to the unaided eye, and therefore give sufficiently advanced warning before delamination progression adversely affects engine performance and safety. The apparatus (see figure) includes a commercial mid-infrared camera that contains a liquid-nitrogen-cooled focal plane indium antimonide photodetector array, and imaging is restricted by a narrow bandpass centered at wavelength of 4 microns. This narrow wavelength range centered at 4 microns was chosen because (1) it enables avoidance of interfering absorptions by atmospheric OH and CO2 at 3 and 4.25 microns, respectively; and (2) the coating material exhibits maximum transparency in this wavelength range. Delamination contrast is produced in the midinfrared reflectance images because the introduction of cracks into the TBC creates an internal TBC/air-gap interface with a high diffuse reflectivity of 0.81, resulting in substantially higher reflectance of mid-infrared radiation in regions that contain buried delamination cracks. The camera is positioned a short distance (.12 cm) from the specimen. The mid-infrared illumination is generated by a 50-watt silicon carbide source positioned to the side of the mid-infrared camera, and the illumination is collimated and reflected onto the specimen by a 6.35-cm-diameter off-axis paraboloidal mirror. Because the collected images are of a steady-state reflected intensity (in contrast to the transient thermal response observed in infrared thermography), collection times can be lengthened to whatever extent needed to achieve desired signal-to-noise ratios. Each image is digitized, and the resulting data are processed in several steps to obtain a true mid-infrared reflectance image. The raw image includes thermal radiation emitted by the specimen in addition to the desired reflected radiation. The thermal-radiation contribution is eliminated by subtracting the image obtained with the illumination off from the image obtained with the illumination on. A flat-field correction is then made to remove the effects of non-uniformities in the illumination level and pixel-to-pixel variations in sensitivity. This correction is performed by normalizing to an image of a standard object that has a known reflectance at a wavelength of 4 microns. After correction, each pixel value is proportional to the reflectance (at a wavelength of 4-microns) at the corresponding location on the specimen. Mid-infrared reflectance imaging of specimens that were thermally cyc led for different numbers of cycles was performed and demonstrated t hat mid-infrared reflectance imaging was able to monitor the gradual delamination progression that occurs with continued thermal cycling . Reproducible values were obtained for the reflectance associated w ith an attached and fully delaminated TBC, so that intermediate refle ctance values could be interpreted to successfully predict the numbe r of thermal cycles to failure.

Edlridge, Jeffrey I.↗

DOE OSTI2026

Mechanical characterization of fine-grain dispersion-strengthened tungsten as a plasma facing material

Field-Assisted Sintering Technology (FAST) was used to produce fine-grained, dispersion-strengthened tungsten (W) materials. Investigated materials 4138, 4353, and 4355 composed of 3 wt% ZrC sintered at 1800 °C, 5 wt% ZrC sintered at 1800 °C, and 3 wt% ZrC sintered at 2000 °C, respectively. They were compared against ITER-grade W. A series of mechanical and thermal property testing and microstructure studies were conducted to study them as a potential plasma facing material (PFM) for fusion reactors. Hardness testing showed that manufacturing conditions substantially altered hardness. Material 4355 had an average HV10 value of 497.2 ± 16.8, slightly higher than ITER-grade at 378.5 ± 40.3. However, material 4353 was substantially higher with an HV10 value of 738.9 ± 31.7 over the investigated temperature range. Electron Backscatter Diffraction (EBSD) analysis showed that FAST produced substantially smaller grains than the hot-rolled ITER-grade W material, offering notable control over grain size. Materials 4353 and 4355 had grain sizes of 0.44 ± 0.20 µm and 3.67 ± 0.89 µm, respectively, whereas ITER-grade 27.14 ± 19.76 µm at room temperature. The fine grain structures showed no net coarsening after 1 hr. anneals up to 1800 °C, several hundred degrees above the 1100 – 1500 °C recrystallization range reported for conventional W. Inverse application of the Zener pinning relationship to the measured grain sizes indicates that these two FAST sintering conditions produce markedly different effective dispersoid populations, with effective particle diameters of approximately 90 nm at a peak sintering temperature of 1800 °C and approximately 460 nm at 2000 °C, respectively. This result demonstrates that the FAST thermal condition itself, and not the nominal ZrC content alone, governs the pinning effectiveness of the dispersion. Thermal diffusivity measurements support this finding independently. Materials of identical composition sintered at different temperatures differ by approximately 19% in measured thermal diffusivity with statistically indistinguishable density, while materials of different composition and sintering temperature converge to within approximately 2%. At a representative divertor heat flux of 10 MW/m², the lower thermal conductivity of the fine-grained materials corresponds to approximately 28 to 33 °C per millimeter of armor thickness relative to ITER-grade W, traded against a substantially larger margin to recrystallization-driven degradation. While high temperature tensile testing revealed likely contamination that motivates refinement of the manufacturing process, FAST-produced, fine-grained, dispersion-strengthened W offers process-controlled microstructural stability well above the operating temperatures of conventional W and supports its continued development as a PFM for economically viable commercial fusion power.

Parker, Gabe [ORNL] (ORCID:0000000190394100)↗

NASA NTRSDate not supplied

Investigating Commercial Off-The-Shelf (COTS) Glovebox and Support Components Compared to Custom Curatorial Laboratories

There is a need envisioned to investigate the application of commercial off-the-shelf (COTS) systems as tools that could be used within commercial preliminary curation as the expected space economy is supported and begins to take flight. NASA is involved with supporting and developing the space economy [1] and therefore it’s feasible that at some point, a commercial space company would bring back materials and either store initially, or permanently, within COTS equipment as a stand-in for custom curation laboratories. While utilizing opportunities to explore this capability at NASA-Johnson Space Center (JSC) during the establishment of other laboratories [2] it was realized that cleanliness and/or other properties could be evaluated for these COTS systems during their installation in advanced research facilities that are not ISO-class rated clean rooms. Several aspects of a COTS-Curation system were explored including various gloves for curation manipulation within a negative pressure glovebox (Fig.1), Balazs organic and inorganic contaminant levels testing prior to glovebox ever being used, mode swapping comparison of recirculation vs. single pass, constant monitoring of oxygen (O2) and moisture (H2O) levels in various conditions, etc. To acquire inorganic and organic compound loads inside the glovebox, Balazs wafer testing and gas sampling were implemented. These are standardized analytical tests provided by Balazs™ NanoAnalysis, a division of Air Liquide USA. Deployment of 8-inch silicon wafer witness plates for 24-hours in an undisturbed environment capture the organic compound load and inorganic trace metal contents which can be obtained by Vapor Phase Decomposition Inductively Coupled Plasma Mass Spectrometry (VPD ICP-MS). Balazs gas sample analysis was also performed for better measurements of volatile organic compounds (VOC) in glovebox air analyzed by Thermal Desorption Gas Chromatography Mass Spectrometry (TD GC-MS). These analytical testings were carried out in a controlled ultra high pure (UHP) gaseous nitrogen (N2)-purged environment where oxygen and moisture contents were continuously monitored at certain temperature and pressure. The preliminary outcomes of these testings are promising. The COTS systems appear to maintain the steady-state controlled environment for days, if not weeks, with uninterrupted gaseous N2-supply which was operated from a standard medium pressure LN2 250L 230L dewar, exchanged as needed. The outgassing load can be maintained by selecting the glove materials that have the least outgassing and particle shedding performances. Further experiments will be considered to validate the preliminary findings. While this project is exploratory, it is not intended as an endorsement by NASA Curation for approved materials or usage for advanced curatorial activities. NASA does not endorse nor promote any one particular product or company. References: [1] McCubbin F. M. et al. (2019) Space Science Reviews 215:A48. [2] Lewis, E.K. et. al (2024) LPSC LV, Abstract #2457.

Curation↗

DOE OSTI2022

Interstitial hydrogen enhances the mobility of some grain boundaries in tungsten

Segregation of interstitials at a grain boundary (GB) is known to generally lower its mobility. This phenomenon, called 'solute-drag', has important ramifications on the process of recrystallization and microstructural evolution. Here, we present predictions from molecular dynamics (MD) simulations which demonstrate that interstitial hydrogen in tungsten can in fact increase the mobility of some GBs which exhibit shear coupling. Assuming a disconnection-based mechanism, activation energies and pre-factors for disconnection nucleation are predicted from simulations of shear-coupled motion. In GBs where enhanced mobility is predicted, interstitial H reduces both the activation energy and the pre-factor for disconnection nucleation, thus effectively increasing the mobility. For GBs with diminished mobility, MD predicts that presence of interstitial H reduces the pre-factor and, in some cases, increases the activation energy. The reduction in the activation energy inferred from MD simulations are confirmed by nudged elastic band calculations. Temperature-dependent structural transitions are observed for some GBs, and the effect of interstitial H is found to change with the changes in structure. The effect of interstitial H is predicted to be complex and highly variable, providing some plausible explanations for experimental observations on the recrystallization of tungsten in presence of H-loaded plasma.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2015

Thermal Testing and Model Correlation of the Magnetospheric Multiscale (MMS) Observatories

International Conference on Envronmental Systems (ICES), Seattle WA NCTS 20964-15. The Magnetospheric Multiscale (MMS) mission is a Solar Terrestrial Probes mission comprising four identically instrumented spacecraft that will use Earths magnetosphere as a laboratory tostudy the microphysics of three fundamental plasma processes: magnetic reconnection, energetic particle acceleration, and turbulence. This paper presents the complete thermal balance (TB) test performed on the first of four observatories to go through thermal vacuum (TV) and the minibalance testing that was performed on the subsequent observatories to provide a comparison of all four. The TV and TB tests were conducted in a thermal vacuum chamber at the Naval Research Laboratory (NRL) in Washington, D.C. with the vacuum level higher than 1.3 x 10-4 Pa (10-6 torr)and the surrounding temperature achieving -180 C. Three TB test cases were performed that included hot operational science, cold operational science and a cold survival case. In addition to the three balance cases a two hour eclipse and a four hour eclipse simulation was performed during the TV test to provide additional transient data points that represent the orbit in eclipse (or Earth's shadow) The goal was to perform testing such that the flight orbital environments could be simulated as closely as possible. A thermal model correlation between the thermal analysis and the test results was completed. Over 400 1-Wire temperature sensors, 200 thermocouples and 125 flight thermistor temperature sensors recorded data during TV and TB testing. These temperatureversus time profiles and their agreements with the analytical results obtained using Thermal Desktop and SINDAFLUINT are discussed. The model correlation for the thermal mathematical model (TMM) is conducted based on the numerical analysis results and the test data. The philosophy of model correlation was to correlate the model to within 3 C of the test data using the standard deviation and mean deviation error calculation. Individual temperature error goal is to be within 5 C and the heater power goal is to be within 5 of test data. The results of the model correlation are discussed and the effect of some material and interface parameters on the temperature profiles are presented.

Thermal↗

DOE OSTI2025

Designing a quantum-accurate machine-learning potential to enable large-scale simulations of deuterium under shock

Large-scale molecular dynamics of deuterium under shock can elucidate kinetic processes vital to the target design in inertial confinement fusion and high-energy-density experiments. However, modeling the complex evolution of this material from an insulating molecular state at ambient pressure to an ionized, atomic fluid under strong shock is beyond the capability of simple pair and even bond order potentials. We thus train a quantum-accurate and broadly transferable machine-learning interatomic potential for deuterium using the Chebyshev Interaction Model for Efficient Simulations framework. We show that due to an improved description of the molecular-to-atomic transition, our model is able to better reproduce the ab initio equation of state, radial distribution functions, and principal Hugoniot than bond order potentials. This represents an important step toward large-scale quantum-accurate and nonequilibrium simulations of complicated systems under dynamic changes including phase transitions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Deterministic modeling of hybrid nonlinear effects in epsilon-near-zero thin films

In nonlinear optics, significant effort is concentrated on improving the strength and efficiency of interactions; however, experimentally investigating nonlinear materials is a complex, time-consuming, and costly investment. Moreover, it is often challenging to isolate, study, and optimize material parameters in an experiment due to complexities in the growth process. Recently, epsilon-near-zero materials have received a great deal of attention as promising nonlinear optical materials, but like many up-and-coming materials, the ability to explore and optimize their properties has been challenging. Here, we establish a framework to rapidly evaluate the performance of nonlinear epsilon-near-zero materials for both inter- and intraband effects in silico, requiring only an energy-momentum (E-k) diagram, linear optical properties, and experimental conditions. Measured nonlinear reflection and transmission in gallium-doped zinc oxide films are compared to the numerical framework for both intra- and interband excitation to verify accuracy across wavelength and irradiance while two figures of merit (FoMs) are introduced to quickly evaluate the performance of films without a full numerical framework. This capability is used to predict the performance of highly doped gallium nitride, cadmium oxide, zinc oxide, and indium tin oxide films, and efficient intra- and interband operation conditions are identified. Through this numerical framework and the FoMs, the exploration of unstudied epsilon-near-zero materials is enabled without the need for a nonlinear experiment, thereby accelerating the search for more efficient nonlinear materials and excitation conditions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2024

Intelligent Manufacturing for Extreme Environments Conference Proceedings

The Intelligent Manufacturing for Extreme Environments (IMEE) workshop was held at the Center for Advanced Energy Studies (CAES) in Idaho Falls, Idaho, May 2–3, 2023, in support of the United States (U.S.) National Science Foundation (NSF) Established Program to Stimulate Competitive Research: Workshop Opportunities (EPSCoR-WO) program. This workshop featured keynote speakers, panels, and breakout sessions with 58 participants. Nuclear reactors need to operate under extreme service conditions, such as high temperatures, corrosive environments, and high-radiation doses. Hence, reactor components must be able to withstand those conditions. The participants envision a future where on demand manufacture of components for small modular reactors (SMRs), microreactors, and other advanced reactor designs are possible. In this future, regulatory bodies accept validated manufacturing processes and standardized feedstocks, thus eliminating the need for individual component testing. However, the necessary technologies and regulatory policies needed for this future do not exist today. Successful innovation would revolutionize the nuclear power sector, enable fast commercial development, create economic opportunities in the U.S., reduce the carbon footprint and associated risks, and promote a skilled and highly competitive workforce. The objective of the workshop was to convene world-class experts, researchers, educators, and students to identify gaps and envision solutions for five interrelated challenges for intelligent manufacturing in extreme environments. The key outcomes of the conference were: (1) to take the opportunity for researchers and educators to network and form collaborations; and (2) to produce a full report to inform policy-makers, industry, and the academic community of various challenges and opportunities in the nuclear energy sector.

36 MATERIALS SCIENCE↗

NASA NTRS2015

Thermal Testing and Model Correlation of the Magnetospheric Multiscale (MMS) Observatories

The Magnetospheric Multiscale (MMS) mission is a Solar Terrestrial Probes mission comprising four identically instrumented spacecraft that will use Earth's magnetosphere as a laboratory to study the microphysics of three fundamental plasma processes: magnetic reconnection, energetic particle acceleration, and turbulence. This paper presents the complete thermal balance (TB) test performed on the first of four observatories to go through thermal vacuum (TV) and the minibalance testing that was performed on the subsequent observatories to provide a comparison of all four. The TV and TB tests were conducted in a thermal vacuum chamber at the Naval Research Laboratory (NRL) in Washington, D.C. with the vacuum level higher than 1.3 x 10 (sup -4) pascals (10 (sup -6) torr) and the surrounding temperature achieving -180 degrees Centigrade. Three TB test cases were performed that included hot operational science, cold operational science and a cold survival case. In addition to the three balance cases a two hour eclipse and a four hour eclipse simulation was performed during the TV test to provide additional transient data points that represent the orbit in eclipse (or Earth's shadow) The goal was to perform testing such that the flight orbital environments could be simulated as closely as possible. A thermal model correlation between the thermal analysis and the test results was completed. Over 400 1-Wire temperature sensors, 200 thermocouples and 125 flight thermistor temperature sensors recorded data during TV and TB testing. These temperature versus time profiles and their agreements with the analytical results obtained using Thermal Desktop and SINDA/FLUINT are discussed. The model correlation for the thermal mathematical model (TMM) is conducted based on the numerical analysis results and the test data. The philosophy of model correlation was to correlate the model to within 3 degrees Centigrade of the test data using the standard deviation and mean deviation error calculation. Individual temperature error goal is to be within 5 degrees Centigrade and the heater power goal is to be within 5 percent of test data. The results of the model correlation are discussed and the effect of some material and interface parameters on the temperature profiles are presented.

Correlation↗

NASA NTRS2015

SLS-SPEC-159 Cross-Program Design Specification for Natural Environments (DSNE) Revision D

This document is derived from the former National Aeronautics and Space Administration (NASA) Constellation Program (CxP) document CxP 70023, titled "The Design Specification for Natural Environments (DSNE), Revision C." The original document has been modified to represent updated Design Reference Missions (DRMs) for the NASA Exploration Systems Development (ESD) Programs. The DSNE completes environment-related specifications for architecture, system-level, and lower-tier documents by specifying the ranges of environmental conditions that must be accounted for by NASA ESD Programs. To assure clarity and consistency, and to prevent requirements documents from becoming cluttered with extensive amounts of technical material, natural environment specifications have been compiled into this document. The intent is to keep a unified specification for natural environments that each Program calls out for appropriate application. This document defines the natural environments parameter limits (maximum and minimum values, energy spectra, or precise model inputs, assumptions, model options, etc.), for all ESD Programs. These environments are developed by the NASA Marshall Space Flight Center (MSFC) Natural Environments Branch (MSFC organization code: EV44). Many of the parameter limits are based on experience with previous programs, such as the Space Shuttle Program. The parameter limits contain no margin and are meant to be evaluated individually to ensure they are reasonable (i.e., do not apply unrealistic extreme-on-extreme conditions). The natural environments specifications in this document should be accounted for by robust design of the flight vehicle and support systems. However, it is understood that in some cases the Programs will find it more effective to account for portions of the environment ranges by operational mitigation or acceptance of risk in accordance with an appropriate program risk management plan and/or hazard analysis process. The DSNE is not intended as a definition of operational models or operational constraints, nor is it adequate, alone, for ground facilities which may have additional requirements (for example, building codes and local environmental constraints). "Natural environments," as the term is used here, refers to the environments that are not the result of intended human activity or intervention. It consists of a variety of external environmental factors (most of natural origin and a few of human origin) which impose restrictions or otherwise impact the development or operation of flight vehicles and destination surface systems. These natural environments include the following types of environments: Terrestrial environments at launch, abort, and normal landing sites (winds, temperatures, pressures, surface roughness, sea conditions, etc.); Space environments (ionizing radiation, orbital debris, meteoroids, thermosphere density, plasma, solar, Earth, and lunar-emitted thermal radiation, etc.); Destination environments (Lunar surface and orbital, Mars atmosphere and surface, near Earth asteroids, etc.). Many of the environmental specifications in this document are based on models, data, and environment descriptions contained in the CxP 70044, Constellation Program Natural Environment Definition for Design (NEDD). The NEDD provides additional detailed environment data and model descriptions to support analytical studies for ESD Programs. For background information on specific environments and their effects on spacecraft design and operations, the environment models, and the data used to generate the specifications contained in the DSNE, the reader is referred to the NEDD paragraphs listed in each section of the DSNE. Also, most of the environmental specifications in this document are tied specifically to the ESD DRMs in ESD-10012, Revision B, Exploration Systems Development Concept of Operations (ConOps). Coordination between these environment specifications and the DRMs must be maintained. This document should be compatible with the current ESD DRMs, but updates to the mission definitions and variations in interpretation may require adjustments to the environment specifications.

Roberts, Barry C.↗

DOE OSTI2025

High-throughput synthesis of high-entropy alloys via parallelized electric field assisted sintering

Materials discovery and design is an expensive and time-consuming process, though necessary to advance many engineering fields. In this work, a novel tooling design is utilized in conjunction with electric field assisted sintering (EFAS) to effectively create a new high-throughput synthesis technique: parallelized EFAS. Through this technique, a wide range of material compositions and geometries can be synthesized in parallel as isolated samples or as part of contiguous arrays. Multiple tooling designs are explored to examine both the flexibility and limitations of the technique. A series of increasing complex alloys is produced simultaneously using in situ alloying, beginning with pure Ni and adding equimolar constituents up to the septenary high-entropy alloy AlCoCrCuFeMnNi. Microstructural characterization reveals each sample is effectively fully dense and chemically homogenous while exhibiting phases in agreement with CALPHAD predictions. Scalability of parallelized EFAS is then experimentally demonstrated and the implications for materials discovery and automation are discussed.

36 - MATERIALS SCIENCE↗

DOE OSTI2025

Thermophysical Properties of Ti3SiC2 MAX Phase Composites with SiC Reinforcement

In the present work, dense (∼100%) Ti 3 SiC 2 composites (TSC) are processed along with 20 vol% of SiC reinforcement (TSC20) via spark plasma sintering at 1400°C, 40 MPa, 15 min, and dynamic vacuum environment. Thermal expansion of both the composites increases from RT to 1273 K and linear fitting of data yields coefficient of thermal expansion (CTE) of 9.4 × 10 −6 K −1 for TSC which decreases to 8.3 × 10 −6 K −1 for TSC20. With increase in temperature from RT to 773 K, specific heat for both TSC and TSC20 composites is observed to increase from 598-850 J.kg −1 .K −1 , whereas thermal diffusivity and thermal conductivity values decrease with testing temperature. SiC reinforcement in Ti 3 SiC 2 resulted in improved thermal diffusivity from 12.7 to 18.7 mm 2 .s −1 and thermal conductivity from ∼57 to ∼79 W.m −1 .K −1 at RT. However, with increase in temperature (773 K), thermal diffusivity and conductivity decrease, and values get closer for both TSC and TSC20 composites. Further extrapolation of thermal conductivity data showed cross-over at ∼973 K due to domination of phonon-phonon scattering and thus lower values of thermal conductivity for TSC20 than TSC. Therefore, reduced CTE and higher thermal conductivity of TSC20 make it a viable choice for applications in high temperatures.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Electrical and Spectroscopic Diagnostics as Real‐Time Metallization Indicators During Hydrogen Plasma Smelting Reduction

This study investigates the hydrogen (H 2 ) plasma reduction process of direct-reduced-iron-grade hematite ore at different arc currents (100–200 A) in an Ar–5% H 2 atmosphere at 0.9 bar. Iron ore samples (10 g) were exposed to a plasma arc, and the reduction/metallization kinetics were analyzed over fixed time intervals. Electrical diagnostics revealed that the arc voltage exhibited takeover-mode oscillations which were suppressed at higher currents due to stronger electromagnetic coupling. The voltage dropped significantly as metallization approached ∼95%, linked to increased electrical conductivity of the metallic iron (Fe) in the ore as well as Fe evaporation into the arc, lowering the arc resistance. A simplified Elenbaas–Heller model supported this explanation and confirmed that Fe vapor concentration enhances plasma conductivity. Optical emission spectroscopy focused on the plasma–metal interface revealed the plasma's optically thick nature, as the primary Fe I 526.95 nm line experienced self-absorption. However, weaker Fe I lines (404.58, 438.35 nm) normalized to Ar I 696.5 nm provided a reliable proxy for metallization. These diagnostics, electrical and spectroscopic, effectively track metallization in real-time during H 2 plasma smelting reduction.

08 HYDROGEN↗

DOE OSTI2020

Particle-in-cell simulations and passive bulk model of collisional capacitive discharge

Intermediate pressure (0.2–6.0 Torr), radio frequency capacitive discharges are of increasing importance in the thin film processing industry. However, existing low pressure (<0.1 Torr) discharge models are often used beyond their applicability in this pressure range. In this work, the authors performed one-dimensional particle-in-cell (PIC) simulations of a capacitive 2.5 cm gap argon discharge driven at 13.56 MHz with current density amplitude J 0 50 A/m 2 over a wide range of gas pressures p g = 0.04–20 Torr. For intermediate pressures, the PIC results showed that most of the ionization occurs near the plasma-sheath edges with very little occurring within the central bulk region. This led us to develop a “passive bulk” model of the discharge in which bulk electron heating does not contribute to ionization, and all the ionization is due solely to the sheath-heated electrons. The model assumes a constant ion-neutral mean free path λ i in the plasma bulk and either constant λ i or constant ion mobility μ i in the sheaths. The model is solved using an electron temperature iteration scheme. The PIC scalings of the discharge equilibrium parameters (e.g., electron density and temperature, sheath width, and voltage) with the input parameters p g and J 0 showed good agreement with those of the passive bulk model. A constant μ i sheath model showed the best agreement with the PIC results in the intermediate pressure regime of interest, but a constant λ i model is simpler to implement and showed reasonable agreement over a wide pressure range.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Toward using collective x-ray Thomson scattering to study C–H demixing and hydrogen metallization in warm dense matter conditions

The insulator–metal transition in liquid hydrogen is an important phenomenon to understand the interiors of gas giants, such as Jupiter and Saturn, as well as the physical and chemical behavior of materials at high pressures and temperatures. Here, the path toward an experimental approach is detailed based on spectrally resolved x-ray scattering, tailored to observe and characterize hydrogen metallization in dynamically compressed hydrocarbons in the regime of carbon–hydrogen phase separation. With the help of time-dependent density functional theory calculations and scattering spectra from undriven carbon samples collected at the European x-ray Free-Electron Laser Facility (EuXFEL), we demonstrate sufficient data quality for observing C–H demixing and investigating the presence of liquid metallic hydrogen in future experiments using the reprated drive laser systems at EuXFEL.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

One-Step Transfer of Symmetric and Asymmetric Contacts for Large-Scale 2D Electronics and Optoelectronics

Two-dimensional (2D) semiconductors are highly promising candidates for thin-film transistor applications due to their scalability, transferability, atomic thickness, and relatively high carrier mobility. However, a substantial performance gap remains between individual devices based on single-crystalline 2D films and wafer-scale integrated circuits, primarily due to defects introduced during conventional fabrication processes. Here, we report a diamond-assisted electrode transfer technique for the van der Waals integration of wafer-scale prefabricated electrode arrays onto 2D materials, enabling scalable electronics and optoelectronics. Implemented on metal–organic chemical vapor deposition-grown monolayer molybdenum disulfide, this method forms ultraclean metal–semiconductor interfaces, yielding field-effect transistors with excellent ohmic contacts, a low contact resistance of 400 Ω·μm, and a Schottky barrier height of only 9 meV. Furthermore, we demonstrate a scalable transistor array on monolayer molybdenum disulfide with excellent device performance uniformity, achieving an average field-effect mobility of 30 cm 2 V –1 s –1 and an on/off current ratio exceeding 105. Additionally, high photocurrent and responsivity were demonstrated in the array devices, showing their potential for excellent image detection. We further demonstrate the versatility of this technique by fabricating a Schottky diode array through a single-step transfer of asymmetric electrodes─low work function aluminum and high work function gold─onto monolayer tungsten diselenide. This approach provides a clean, effective solution for contact engineering in 2D materials, offering a viable pathway toward wafer-scale, high-performance 2D electronics, optoelectronics, and integrated circuits.

2D electronics↗

DOE OSTI2025

Numerical simulation of compressible fluid-dynamics in the chamber of inertial fusion energy systems

Here, this paper aims to establish new and innovative modeling capabilities for analyzing chambers in Inertial Fusion Energy (IFE) systems. IFE is emerging as a promising method to achieve fusion power production, but several challenges must be overcome to develop an IFE pilot plant or deploy commercial IFE systems. These challenges are both theoretical and technical, encompassing a deeper understanding of the underlying physical phenomena and the development of new technologies and materials. One of the needs is to develop mathematical models to describe IFE systems and numerical tools to simulate them. This paper contributes to this endeavor by presenting a new OpenFOAM solver for IFE systems, focusing on gas dynamics in their chambers. The analysis and development of chamber designs will play a significant role in the transition from single-shot experiments to high-repetition rates, as there is a need to protect the chamber walls from the intense radiation fields produced by fusion reactions. A promising design option, normally referred to as thick wall chamber design, consists in using lithium or molten salt jet arrays within the chamber. A critical phenomenon is the venting of high-pressure gases from the center to the external part of the chamber, passing through the blanket array. This process involves the propagation and attenuation of strong pressure waves, requiring suitable modeling approaches for compressible fluid-dynamics. The solver proposed in this work implements a multi-material hydrodynamics model tailored to accurately describe the non-linear propagation of pressure waves while avoiding numerical oscillation issues typical of high-velocity compressible simulation. This solver is verified against numerical test cases, validated against experimental data, and applied to the analysis of the High-Yield Lithium-Injection Fusion-Energy (HYLIFE-I) concept. The relevance of this paper is threefold. Firstly, it contributes to developing and testing modeling approaches for compressible fluid-dynamics phenomena, with specific focus on the new and unexplored topic of IFE thick-liquid-wall blanket modeling. Secondly, it marks one of the first applications of the OpenFOAM library in the research field of IFE systems. Finally, the investigated problem is of practical interest for IFE developers, as it provides useful indications about relevant phenomena in pressure wave propagation in the chamber of these systems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗