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All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

Astrobiological and Geological Implications of Convective Transport in Icy Outer Planet Satellites

The oceans of large icy outer planet satellites are prime targets in the search for extraterrestrial life in our solar system. The goal of our project has been to develop models of ice convection in order to understand convection as an astrobiologically relevant transport mechanism within icy satellites, especially Europa. These models provide valuable constraints on modes of surface deformation and thus the implications of satellite surface geology for astrobiology, and for planetary protection. Over the term of this project, significant progress has been made in three areas: (1) the initiation of convection in large icy satellites, which we find probably requires tidal heating; (2) the relationship of surface features on Europa to internal ice convection, including the likely role of low-melting-temperature impurities; and (3) the effectiveness of convection as an agent of icy satellite surface-ocean material exchange, which seems most plausible if tidal heating, compositional buoyancy, and solid-state convection work in combination. Descriptions of associated publications include: 3 published papers (including contributions to 1 review chapter), 1 manuscript in revision, 1 manuscript in preparation (currently being completed under separate funding), and 1 published popular article. A myriad of conference abstracts have also been published, and only those from the past year are listed.

Pappalardo, Robert T.↗
DOE OSTI2024

Electron Glass Phase with Resilient Zhang-Rice Singlets in LiCu 3 ⁢O 3

LiCu 3 ⁢O 3 is an antiferromagnetic mixed valence cuprate where trilayers of edge-sharing Cu(II)O (3⁢d 9 ) are sandwiched in between planes of Cu(I) (3⁢d 10 ) ions, with Li stochastically substituting Cu(II). Angle-resolved photoemission spectroscopy (ARPES) and density functional theory reveal two insulating electronic subsystems that are segregated in spite of sharing common oxygen atoms: a Cu d z 2 /O p z derived valence band (VB) dispersing on the Cu(I) plane, and a Cu 3⁢d x 2 -y 2 /O 2⁢p x,y derived Zhang-Rice singlet (ZRS) band dispersing on the Cu(II)O planes. First-principle analysis shows the Li substitution to stabilize the insulating ground state, but only if antiferromagnetic correlations are present. Li further induces substitutional disorder and a 2D electron glass behavior in charge transport, reflected in a large 530 meV Coulomb gap and a linear suppression of VB spectral weight at E F that is observed by ARPES. Surprisingly, the disorder leaves the Cu(II)-derived ZRS largely unaffected. Finally, this indicates a local segregation of Li and Cu atoms onto the two separate corner-sharing Cu⁡(II)⁢O 2 sub-lattices of the edge-sharing Cu(II)O planes, and highlights the ubiquitous resilience of the entangled two hole ZRS entity against impurity scattering.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Preliminary Testing of a Continuous Cryopump for Primary Fusion Device Pumping and Direct Internal Recycling

Here, the concept of directly recirculating fusion machine exhaust gas, bypassing the tritium plant, to make fuel pellets was proposed in the 1990s and later termed direct internal recycling (DIR). In the DIR concept, the residual fusion fuel in the machine exhaust stream is separated from impurities locally and diverted directly to the fueling systems, bypassing isotopic separation and other processing equipment, and therefore significantly reducing the required size of the fuel processing plant, reducing plant inventory, and thus increasing the economic viability of fusion as an energy source. One concept for DIR consists of a series of cryogenic pumps to separate the impurities from the machine exhaust gas using different triple point temperatures and saturation curves of exhaust constituents. In this concept, the plasma exhaust is initially passed through an impurity trap operating at ~25–30 K to desublimate impurities such as hydrocarbons, argon, oxygen, and nitrogen. The resulting process stream will consist of DT fuel and helium. The process stream is then pumped by a continuous cryopump known as a “snail pump.” This pump is a steady-state continuous cryopump that desublimates all remaining exhaust gas constituents while allowing helium, a byproduct of the fusion reaction, to pass through. The helium is pumped to the tritium plant for processing while the desublimated material is continuously scraped off, heated up, and transported to the fueling system. This article will present the cryogenic DIR concept and outline the design and operation of the snail pump, along with results from preliminary testing. Tests to assess pumping and separation efficiency found that at D2 flows below 50.7 Pa ⋅ m3/s with 1% helium, the pump is capable of pumping and separating the gas with a resulting DIR fraction of >99%, with no helium entrained in the primary fuel exhaust stream. The main limitation is due to the thermal performance of the cryogenic circuits of the pump, which will be addressed in future testing.

Gebhart III, Trey E. [Oak Ridge National Laborator↗
DOE OSTI2023

Optical conductivity and vibrational spectra of the narrow-gap semiconductor FeGa 3

Intermetallic narrow-gap semiconductors have been intensively explored due to their large thermoelectric power at low temperatures and a possible role of strong electronic correlations in their unusual thermodynamic and transport properties. Here we study the optical spectra and vibrational properties of FeGa 3 . The optical conductivity indicates that FeGa 3 has a direct band gap of ≈ 0.7 eV, consistent with density functional theory (DFT) calculations. Most importantly, we find a substantial spectral weight also below 0.4 eV, which is the energy of the indirect (charge) gap found in resistivity measurements and ab initio calculations. We find that the spectral weight below the gap decreases with increasing temperature, which indicates that it originates from the impurity states and not from the electronic correlations. Interestingly, we did not find any signatures of the impurity states in vibrational spectra. The infrared and Raman vibrational lines are narrow and weakly temperature dependent. The vibrational frequencies are in excellent agreement with our DFT calculations, implying a modest role of electronic correlations. Narrow Mössbauer spectral lines also indicate high crystallinity of the sample.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Correlated single- and few-electron backgrounds milliseconds after interactions in dual-phase liquid xenon time projection chambers

In this work, we characterize single- and few-electron backgrounds that are observed in dual-phase liquid xenon time projection chambers at timescales greatly exceeding a maximum drift time after an interaction. These instrumental backgrounds limit a detector's sensitivity to dark matter and cosmogenic neutrinos. Using the ~150g liquid xenon detector at Purdue University, we investigate how these backgrounds, produced after 122keV 57 Co Compton interactions, behave under different detector conditions. We find that the rates of single- and few-electron signals follow power-laws with time after the interaction. We observe linearly increasing rates with increased extraction field, and increased rates in the single-electron background with increased drift field. Normalizing the rates to the primary interaction's measured ionization signal, the rates increase linearly with the depth of the interaction. We test the hypothesis that infrared photons (1550nm) would stimulate and accelerate electron emission via photodetachment from impurities, but find that even 1 Watt of infrared light fails to reduce these backgrounds. We thus provide a characterization that can inform background models for low-energy rare event searches.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2018

Corrosion Failure in Electronic Devices for Aerospace Application

Corrosion of complex electronic systems is a growing and expensive concern. New materials and technology are constantly being introduced to increase performance of devices. There are many factors that can induce a corrosive environment during the various stages of manufacturing, processing, transport, and storage of these devices. The scope of this paper was to identify potential causes for the corrosion failure of optocoupler batches being used in launch applications. Optical microscope with surface profile measurements, scanning electron microscopy (SEM), energy-dispersive X-ray spectrometry (EDS), and X-ray photoelectron spectroscopy (XPS) were used to identify and analyze the source of these failure. These studies revealed that the loss of adhesion between the electrolytic plated gold and nickel layers is the critical area that traps impurity ions into the chip allowing for blisters to form along the pins of the optocoupler.

Corrosion↗
DOE OSTI2026

Modeling rf sheath formation in turbulent tokamak boundary plasma

During ICRF antenna operation, complex interactions between turbulent density profiles, nonlinear RF sheaths, and RF-induced convective transport are observed to alter plasma density in the tokamak edge [D’Ippolito et al., Nucl. Fusion 38, 1543 (1998)]. In this work, we explore the physics of such interactions via numerical modeling, using a nonlinear EM/plasma/sheath code (VSim) and profiles obtained from a fluid plasma turbulence code (Hermes) in a 3D slab domain containing biased side-wall limiters. RF-rectified sheath formation on antenna and limiter surfaces is observed as electromagnetic waves launched by the antenna are refracted through the turbulent density profile. On transport timescales, such sheath potentials have been shown to influence both the mean species density and its RMS fluctuation spectrum [Smithe et al., these proceedings]. On the faster RF timescales, we demonstrate that the converse is also true – regions of high plasma density near material surfaces give rise to the highest sheath potential amplitudes. When density is turbulent and spatially nonuniform, localized regions of high sheath potential (hotspots) may develop where high-density filaments intersect material surfaces. Such hotspots are of particular concern as sources of impurity sputtering, and we explore their behavior in response to changes both to the local plasma density and to antenna operating parameters and structure. Related results exploring the role of Faraday shields and/or enclosing structures in suppressing high sheath potentials for other devices (e.g. SPARC) will also be shown.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Development of MOSCATO: A CFD-Level Electrochemistry and Corrosion Simulator for Molten Salt Systems

For both coolant and fueled variants of molten salt reactors (MSRs), the corrosion of structural materials is a significant challenge. The corrosion stems from chemical and electrochemical reactions initiated by fissile material, fission products, and impurities in the salt. Lower-fidelity models rely on empirical correlations for mass transfer, simplified lumped temperature profiles, and similar assumptions. They do not capture detailed spatial variations in complex geometries, creating the need for high-fidelity modeling to bridge this gap.As we approach the demonstration and possible deployment of MSRs in this decade, the development of a high-fidelity, high-performance simulator becomes imperative. To simulate the complex electrochemical environment and corrosion within molten salt systems, we have developed the Molten Salt Chemistry And TranspOrt (MOSCATO) code. This endeavor is comprised of three essential components. First, mass transfer equations are coupled with the Navier-Stokes equations in order to account for the transport of species in the salt. Second, the diffusion of alloy constituents, such as Cr, Fe, Ni, etc. is simulated within the structural metals. Third, the alloy and salt domains are coupled to account for the heterogeneous chemical and electrochemical reactions that occur at the salt-alloy interface.MOSCATO manages all three components within the framework of the highly scalable, open-source spectral element method computational fluid dynamics code Nek5000/NekRS. This integration enables MOSCATO to harness the immense computational power of modern high-performance computing resources, ensuring both high fidelity and computational speed.In addition to code development, we have initiated a comprehensive verification and validation campaign, utilizing data from diverse sources. First, MOSCATO's electrochemical solver was verified with reference numerical data. Then validation occurred against experiments: one of a thermal galvanic cell and the other for corrosion in flowing molten salt of FLiNaK (LiF-NaF-KF). This campaign verified and validated MOSCATO as a reliable tool for simulating electrochemical environments and corrosion in molten salt systems.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Helium interaction with solutes and impurities in neutron-irradiated nanostructured ferritic alloys: A first principles study

Density functional theory calculations are performed to explore the binding between He and alloying solutes, impurities, and transmutation products expected in neutron irradiated nanostructured ferritic alloys (NFAs), here 14YWT is taken as an example. Elements that exhibit significant binding (attraction) with an interstitial He are Y (binding energy = 0.46 eV), Mg (0.32), O (0.33), Ti (0.16), and C (0.15). Those that provide significant binding to a substitutional He are O (1.44), Y (1.24), N (0.73), H (0.56), Mg (0.52), Ti (0.34), Si (0.34), C (0.33), Al (0.32), Ni (0.26), Ta (0.23), and Mn (0.16). The presence of these elements in Fe matrix could reduce the transport of He towards oxide particles, dislocations, and internal boundaries, and could promote He bubble nucleation in the matrix. For convenience, we compile existing binding energy data of He with He n and He n V (He-vacancy) clusters. Dissociation pathway analysis reveals that, in general, the most likely dissociation of a He n V cluster is by a sequential emission of individual He atoms. Furthermore, larger bubbles are more prone to dissociation than smaller ones. In addition, we estimate the binding energy (segregation energy) of He in bulk Y 2 Ti 2 O 7 (YTO) single crystal, YTO/Fe interface, and YTO particle embedded in Fe, with respect to interstitial He in Fe, from existing formation energies of He in these structures. We also compile available data of He binding with Fe self-interstitial atom (SIA), SIA clusters, and edge and screw dislocations. Note that given the absence of DFT data, the binding with SIA clusters and dislocations are gathered from simulations with empirical potentials. Finally, the data presented in this paper is important to inform multiscale simulations of He bubble accumulation.

36 MATERIALS SCIENCE↗
NASA NTRS1999

Crystal Growth of ZnSe and Related Ternary Compound Semiconductors by Vapor Transport

Complete and systematic ground-based experimental and theoretical analyses on the Physical Vapor Transport (PVT) of ZnSe and related ternary compound semiconductors have been performed. The analyses included thermodynamics, mass flux, heat treatment of starting material, crystal growth, partial pressure measurements, optical interferometry, chemical analyses, photoluminescence, microscopy, x-ray diffraction and topography as well as theoretical, analytical and numerical analyses. The experimental results showed the influence of gravity orientation on the characteristics of: (1) the morphology of the as-grown crystals as well as the as-grown surface morphology of ZnSe and Cr doped ZnSe crystals; (2) the distribution of impurities and defects in ZnSe grown crystals; and (3) the axial segregation in ZnSeTe grown crystals.

Su, Ching-Hua↗
DOE OSTI2024

Alpha particle loss measurements and analysis in JET DT plasmas

Abstract Burning reactor plasmas will be self-heated by fusion born alpha particles from deuterium-tritium reactions. Consequently, a thorough understanding of the confinement and transport of DT-born alpha particles is necessary to maintain the plasma self-heating. Measurements of fast ion losses provide a direct means to monitor alpha particle confinement. JET’s 2021–2022 second experimental DT-campaign offers burning plasma scenarios with advanced fast ion loss diagnostics for the first time in nearly 25 years. Coherent and non-coherent alpha losses were observed due to a variety of low frequency MHD activity. This manuscript will present the loss mechanisms, spatial and pitch dependencies, scalings with plasma parameters, correlations with wall impurities, and magnitude of DT-alpha born losses.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Grand Challenges of Hydrologic Modeling for Food-Energy-Water Nexus Security in High Mountain Asia

Climate-influenced changes in hydrology affect water-food-energy security that may impact up to two billion people downstream of the High Mountain Asia (HMA) region. Changes in water supply affect energy, industry, transportation, and ecosystems (agriculture, fisheries) and as a result, also affect the region's social, environmental, and economic fabrics. Sustaining the highly interconnected food-energy-water nexus (FEWN) will be a fundamental and increasing challenge under a changing climate regime. High variability in topography and distribution of glaciated and snow-covered areas in the HMA region, and scarcity of high resolution (in-situ) data make it difficult to model and project climate change impacts on individual watersheds. We lack basic understanding of the spatial and temporal variations in climate, surface impurities in snow and ice such as black carbon and dust that alter surface albedo, and glacier mass balance and dynamics. These knowledge gaps create challenges in predicting where and when the impact of changes in river flow will be the most significant economically and ecologically. In response to these challenges, the United States National Aeronautics and Space Administration (NASA) established the High Mountain Asia Team (HiMAT) in 2016 to conduct research to address knowledge gaps. This paper summarizes some of the advances HiMAT made over the past 5 years, highlights the scientific challenges in improving our understanding of the hydrology of the HMA region, and introduces an integrated assessment framework to assess the impacts of climate changes on the FEWN for the HMA region. The framework, developed under a NASA HMA project, links climate models, hydrology, hydropower, fish biology, and economic analysis. The framework could be applied to develop scientific understanding of spatio-temporal variability in water availability and the resultant downstream impacts on the FEWN to support water resource management under a changing climate regime.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Ion-Pair Proton Exchange Membrane Fuel Cells for Heavy-duty Transportation

The purpose of this project is to build a fuel cell prototype that demonstrates high temperature proton exchange membrane fuel cell technology (HT PEMFC) commercial readiness. It advances from a technology baseline established in a prior CRADA in which these same Parties collaborated during the years 2020-2024. These efforts are aligned with the intentions of the DOE Hydrogen Fuel Cell Technology Office (HFTO) L’Innovator Pilot Program. Participant observes that its US-based competitive advantage may be improved by further optimizing Laboratory inventions. This CRADA is intended to further improve National Laboratory compositions and to develop commercial HT PEMFC membrane electrode assemblies (MEAs) that perform over a range of operating temperatures and relative humidity, that generate power from both low grade and pure hydrogen, and that are resistant to air impurities. Participant’s goal is to advance the commercial competitiveness of National Laboratory technologies in fuel cell products for heavy-duty truck integrators, for stationary power generation, marine applications, and for emerging interest from commercial aviation. The Parties will collaborate on producing a HT PEMFC MEA that integrates LANL ion pair technology and Brookhaven catalyst technology. The Laboratories plan to research and develop compositions for testing and evaluation. The participant will manufacture multiple MEAs based on the Laboratory compositions and will enable selected customers to validate performance characteristics. The Laboratories will convey to Participant the methods of making the National Laboratory compositions such that Participant may reproduce and then scale Laboratory methods into commercial production. Throughout the project, the Laboratories and Participant will iteratively test and optimize the compositions of materials of the MEAs, intending to optimize characteristics such as power density and lifecycle durability. Participant’s intended customers include fuel cells for large trucks, aviation, power back up, marine, and portable power.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2021

Differentiating Hund from Mott physics in a three-band Hubbard-Hund model: Temperature dependence of spectral, transport, and thermodynamic properties

We study the interplay between Mott physics, driven by Coulomb repulsion U, and Hund physics, driven by Hund's coupling J, for a minimal model for Hund metals, the orbital-symmetric three-band Hubbard-Hund model (3HHM) for a lattice filling of 1/3. Hund-correlated metals are characterized by spin-orbital separation (SOS), a Hund's-rule-induced two-stage Kondo-type screening process, in which spin screening occurs at much lower energy scales than orbital screening. By contrast, in Mott-correlated metals, lying close to the phase boundary of a metal-insulator transition, the SOS window becomes negligibly small and the Hubbard bands are well separated. Using dynamical mean-field theory and the numerical renormalization group as real-frequency impurity solver, we identify numerous fingerprints distinguishing Hundness from Mottness in the temperature dependence of various physical quantities. Furthermore, These include ARPES-type spectra, the local self-energy, static local orbital and spin susceptibilities, resistivity, thermopower, and lattice and impurity entropies. Our detailed description of the behavior of these quantities within the context of a simple model Hamiltonian will be helpful for distinguishing Hundness from Mottness in experimental and theoretical studies of real materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Investigation of carbon incorporation in laser-assisted MOCVD of GaN

Background carbon (C) impurity incorporation in metalorganic chemical vapor deposition (MOCVD) grown gallium nitride (GaN) represents one of the major issues in further improving GaN vertical power device performance. This work presents a laser-assisted MOCVD (LA-MOCVD) technique to address the high-C issue in MOCVD homoepitaxial GaN under different growth rate (Rg) regimes and studies the correlations between [C] and Rg. [C] in LA-MOCVD GaN is reduced by 50%–90% as compared to the conventional MOCVD GaN for a wide growth rate range between 1 and 16 μm/h. A mass-transport based model is developed to understand the C incorporation at different Rg regimes. The results obtained from the developed model are in good agreement with experimental data. The model further reveals that LA-MOCVD effectively suppresses C incorporation by reducing the active C species in the gas phase. Moreover, high step velocity in step flow growth mode can facilitate C incorporation at fast Rg, exhibiting steeper C increase. The theoretical model indicates that [C] can be suppressed below 1016 cm−3 with a fast growth rate (Rg) of 10 μm/h by utilizing higher power LA-MOCVD and freestanding GaN substrates with larger off-cut angles.

Physics↗
DOE OSTI2021

Investigating profile stiffness and critical gradients in shaped TCV discharges using local gyrokinetic simulations of turbulent transport

The experimental observation made on the TCV tokamak of a significant confinement improvement in plasmas with negative triangularity ( δ < 0) compared to those with standard positive triangularity has been interpreted in terms of different degrees of profile stiffness (Sauter et al. Phys. Plasmas 21 055906, 2014) and/or different critical gradients. Employing the Eulerian gyrokinetic code GENE (Jenko et al. Phys. Plasmas 7 1904, 2000), profile stiffness and critical gradients are studied under TCV relevant conditions. For the considered experimental discharges, trapped electron modes (TEMs) and electron temperature gradient (ETG) modes are the dominant microinstabilities, with the latter providing a significant contribution to the non-linear electron heat fluxes near the plasma edge. Two series of simulations with different levels of realism are performed, addressing the question of profile stiffness at various radial locations. Retaining finite collisionality, impurities and electromagnetic effects, as well as the physical electron-to-ion mass ratio are all necessary in order to approach the experimental flux measurements. However, flux-tube simulations are unable to fully reproduce the TCV results, pointing towards the need to carry out radially nonlocal (global) simulations, i.e. retaining finite machine size effects, in a future study. Some conclusions about the effect of triangularity can nevertheless be drawn based on the flux-tube results. In particular, the importance of considering the sensitivity to both temperature and density gradient is shown. The flux tube results show an increase of the critical gradients towards the edge, further enhanced when δ < 0, and they also appear to indicate a reduction of profile stiffness towards plasma edge.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗