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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,621 records · Page 90

Strain engineering of the charge and spin-orbital interactions in Sr2IrO4

In the high spin–orbit-coupled Sr 2 IrO 4 , the high sensitivity of the ground state to the details of the local lattice structure shows a large potential for the manipulation of the functional properties by inducing local lattice distortions. We use epitaxial strain to modify the Ir–O bond geometry in Sr 2 IrO 4 and perform momentum-dependent resonant inelastic X-ray scattering (RIXS) at the metal and at the ligand sites to unveil the response of the low-energy elementary excitations. Furthermore, we observe that the pseudospin-wave dispersion for tensile-strained Sr 2 IrO 4 films displays large softening along the [h,0] direction, while along the [h,h] direction it shows hardening. This evolution reveals a renormalization of the magnetic interactions caused by a strain-driven cross-over from anisotropic to isotropic interactions between the magnetic moments. Moreover, we detect dispersive electron–hole pair excitations which shift to lower (higher) energies upon compressive (tensile) strain, manifesting a reduction (increase) in the size of the charge gap. This behavior shows an intimate coupling between charge excitations and lattice distortions in Sr 2 IrO 4 , originating from the modified hopping elements between the t 2g orbitals. Our work highlights the central role played by the lattice degrees of freedom in determining both the pseudospin and charge excitations of Sr 2 IrO 4 and provides valuable information toward the control of the ground state of complex oxides in the presence of high spin–orbit coupling.

36 MATERIALS SCIENCE↗

Lattice Expansion in Hybrid Perovskites: Effect on Optoelectronic Properties and Charge Carrier Dynamics

Hybrid halide perovskites frequently undergo structural expansion which significantly affects their electronic properties and in particular charge carrier dynamics. Various stimuli such as residual strain, light illumination, compositional engineering may deform the soft lattices of these materials. It is essential to atomistically model how geometric changes modify electronic characteristics important for applications such as light harvesting or lighting. Using ab initio simulations, here we investigate the structural dynamics and optoelectronic properties of FAPbI 3 under tensile strain. The applied strain leads to elongation of the Pb-I bonds and a reduction of PbI 6 octahedra tilting, which manifests as a blue-shifts in band gaps. Nonadiabatic molecular dynamics simulations further reveal that charge carrier recombination rates moderately slow down in these expanded lattices. Complex influences of lattice dynamics on elastic and inelastic electron-phonon scattering results in longer carrier lifetime which is advantageous for efficient solar cells. By providing detailed information on the structure-property relationships, this work emphasizes the role of controlled lattice expansion on enhancing the electronic functionalities of hybrid perovskites.

36 MATERIALS SCIENCE↗

Effects of chemical disorder and spin-orbit coupling on the electronic-structure and Fermi-surface topology of YbSb-based monopnictides

Here, in this work, we study the influence of disorder on the electronic structure of YbSb—a rare-earth monopnictide featuring a simple rocksalt (B1) crystal structure and a well-defined Fermi-surface topology—by employing first-principles density-functional theory. We focus on chemical disorder introduced through Te and Al doping, selected based on their thermodynamic stability in alloyed configurations, to understand how such perturbations modify the electronic states of YbSb. Our results indicate that Te doping predominantly introduces electronlike states at the 𝑋 and 𝐿 points, while Al doping leads to a suppression of holelike states at Γ, effectively driving the system from a semimetallic state to one characterized by very narrow-gap behavior at Γ. This modulation of the Fermi surface, particularly the reduction of central hole pockets at Γ, plays a central role in altering interpocket scattering—a mechanism critical for tuning quantum transport properties, including superconductivity. This disorder-driven modulation of the Fermi surface, particularly the suppression of central hole pockets at Γ, controls interpocket scattering, which is essential for optimizing quantum transport properties, including superconductivity. Our results show that disorder can be effectively used for engineering band topology, thereby tuning quantum related response through a tailored electronic structure.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Honeycomb-Lattice Mott Insulator on Tantalum Disulphide

Effects of electron many-body interactions amplify in an electronic system with a narrow bandwidth opening a way to exotic physics. A narrow band in a two-dimensional (2D) honeycomb lattice is particularly intriguing as combined with Dirac bands and topological properties but the material realization of a strongly interacting honeycomb lattice described by the Kane-Mele-Hubbard model has not been identified. Here we report a novel approach to realize a 2D honeycomb-lattice narrow-band system with strongly interacting 5$\textit{d}$ electrons. Iin this work, we engineer a well-known triangular lattice 2D Mott insulator 1$\textit{T}$ – TaS 2 into a honeycomb lattice utilizing an adsorbate superstructure. Potassium (K) adatoms at an optimum coverage deplete one-third of the unpaired $\textit{d}$ electrons and the remaining electrons form a honeycomb lattice with a very small hopping. Ab initio calculations show extremely narrow $Z_2$ topological bands mimicking the Kane-Mele model. Electron spectroscopy detects an order of magnitude bigger charge gap confirming the substantial electron correlation as confirmed by dynamical mean field theory. It could be the first artificial Mott insulator with a finite spin Chern number.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Development of Low-Cost, Crack-Tolerant Metallization Using Screen Printing

One of the ways to reduce the cost of solar electricity to 3/kWh, thus reaching parity with fossil-fuel-based generation, is to reduce the degradation rate of solar modules and extend their lifetime well beyond 30 years. The extended module lifetime in turn can positively influence the financial model and the bankability of utility-scale PV projects. Today, the highest-riskpriority solar module degradation mechanism is what is known as hot spots, often induced by cell cracks. In order to address this degradation mechanism, we make use of low-cost, multi-walled carbon nanotubes embedded in commercial screen-printable silver pastes. When the carbon nanotubes are properly functionalized and appropriately incorporated into commercial silver pastes, the resulting metal contacts on solar cells, after screen-printing and firing, show exceptional fracture toughness. These composite metal contacts possess increased ductility, electrical gap-bridging capability up to 50 um, and 'self-healing' to regain electrical continuity even after cycles of complete electrical failure under extreme strain.

14 SOLAR ENERGY↗

A study on the impact of mid-gap defects on vertical GaN diodes

GaN is a favorable martial for future efficient high voltage power switches. GaN has not dominated the power electronics market due to immature substrate, homoepitaxial growth, and immature processing technology. Understanding the impact of the substrate and homoepitaxial growth on the device performance is crucial for boosting the performance of GaN. Here, we studied vertical GaN PiN diodes that were fabricated on non-homogenous Hydride Vapor Phase Epitaxy (HVPE) substrates from two different vendors. We show that defects which stemmed from growth techniques manifest themselves as leakage hubs. Different non-homogenous substrates showed different distribution of those defects spatially with the lesser quality substrates clustering those defects in clusters that causes pre-mature breakdown. Energetically these defects are mostly mid-gap around 1.8Ev with light emission spans from 450nm to 700nm. Photon emission spectrometry and hyperspectral electroluminescence were used to locate these defects spatially and energetically.

42 ENGINEERING↗

Fulcrum House – Towards a Sustainable Composite Architecture

In the last decades, the accessibility to digital fabrication technologies positioned composites as an affordable, structurally efficient and low-maintenance alternative to traditional mineral-based and high-energy materials. Of special interest are carbon nanotubes (CNT) and carbon foam (CFoam) from methane and coal pyrolysis respectively, as an environmentally friendly substitute to glass and carbon fiber. This paper presents the design of a principled single-family house, as a first case study to identify the constraints of such a material system, including technology gap, techno-economic and life cycle assessment, as well as building code requirements. In turn, the investigation proposes a suitable design-to-fabrication workflow, which potentially could bring CNT and CFoam materials to the construction of buildings.

01 COAL, LIGNITE, AND PEAT↗

Reversible Methane Electrochemical Reactors as Efficient Energy Storage for Fossil Power

The overall objective of the project was to conduct a comprehensive Research & Development (R&D) program to demonstrate the suitability and future advancement and integration of reversible methane protonic ceramic electrochemical reactors (PCERs) as an efficient Energy Storage System (ESS) with fossil fuel power plants. Fundamental process and system models are developed to conduct a preliminary conceptual study and investigate the power plant system integration requirements, performance requirements, and technical and non-technical gaps for eventual implementation at system level. Technology maturation requirements is also investigated through identifying the critical technical elements and networking with industrial technology developers and end-users.

08 HYDROGEN↗

Comparison of Solar Electric and Chemical Propulsion Missions

Solar Electric Propulsion (SEP) offers fuel efficiency and mission robustness for spacecraft. The combination of solar power and electric propulsion engines is currently used for missions ranging from geostationary stationkeeping to deep space science because of these benefits. Both solar power and electric propulsion technologies have progressed to the point where higher electric power systems can be considered, making substantial cargo missions and potentially human missions viable. This paper evaluates and compares representative lunar, Mars, and Sun-Earth Langrangian point missions using SEP and chemical propulsion subsystems. The potential benefits and limitations are discussed along with technology gaps that need to be resolved for such missions to become possible. The connection to NASA's human architecture and technology development efforts will be discussed.

solar electric propulsion↗

New Retropropulsion Concept with NTAC Power for Mars Entry

Since the initial deployments of probes, orbiters, and rovers on Mars, there have been many ideas and concepts on how to perform an entry, descent, and landing (EDL) process efficiently and safely through the Martian atmosphere to place payloads onto the surface of Mars. Among the missions sent to perform EDL on Mars, only roughly sixty percent of the missions have been successful. The 5 minutes to 20 minutes of communication gap due to long-range telecommunications to Earth, described as seven minutes of terror, add to the complexity of EDL missions to Mars. As the payloads have become larger, the method of EDL has become more complex. To place an automobile-size science rover on the Martian surface requires the use of retrorockets mounted on a Sky Crane during the final subsonic stage of EDL. Larger payloads will require more propellant and more and/or larger retropropulsion engines during the earlier supersonic stage of EDL. The Sky Crane concept may not be scalable for these larger payloads and during supersonic flight; hence, new approaches are sought. A new power technology invented at NASA called Nuclear Thermionic Avalanche Cell (NTAC) may offer an additional solution. Powered by NTAC, the newly invented retropropulsion concept would ingest carbon dioxide gas, heat it up and blast it out as a new feature of the EDL process. NTAC would be reusable as a primary power source for payloads such as excavators, three-dimensional (3D) printers, or mobile equipment for mining, construction, and additive manufacturing tasks. Since NTAC would need to be landed with its host payload or as a standalone power package, assessing its ability to assist in its own EDL seems reasonable. The purpose of this Technical Memorandum (TM) is to examine the performance of NTAC in the context of EDL at Mars for motivating studies for integrating NTAC into future Mars mission architectures.

Mars entry↗

Electrical conductor insulation system and method of fabrication

An insulation system includes a number of mica hard-boards joinable to form a free-standing slot-liner for insulating a conductor when placed therein and accommodating an expansion of the conductor. In another embodiment, an electromagnetic pump includes a stator of the electromagnetic pump including a number of laminations, a slot-liner positioned within a gap formed by the laminations, an annular wound copper conductor coil positioned within the slot-liner. The slot-liner includes a number of mica hard-boards joined to form an annular volume for insulating the conductor coil and accommodating an expansion of the conductor coil.

42 ENGINEERING↗

Compact thermoelastic cooling system

A compact cooling system based on thermoelastic effect is provided. In one embodiment, the system comprises a pair of rollers serving as a heat sink, stress applicator and belt drive, a cold reservoir and a solid refrigerant belt coupled to the cold reservoir and to the heat sinks to pump heat from the cold reservoir to the heat sink. The refrigerant belt comprises solid thermoelastic materials capable of thermoelastic effect. The refrigerant material is mechanically compressed when entering the gap of the roller and subsequently released after passing through. When compressed the refrigerant material transforms to martensite phase and releases heat to the roller and neighboring materials. After released by the rollers, the refrigerant material transforms back to austenite and absorbs heat from the ambient atmosphere.

42 ENGINEERING↗

Validation study for crediting chlorine in critically analyses for spent nuclear fuel disposition - 14428

Spent nuclear fuel (SNF) management practices in the United States rely on dry storage systems that include both canister- and cask-based systems. The United States Department of Energy Used Fuel Disposition Campaign is examining the feasibility of direct disposal of dual-purpose (storage and transportation) canisters (DPCs) in a geological repository. One of the major technical challenges for direct disposal is the ability to demonstrate the subcriticality of the DPCs loaded with SNF for the repository performance period (e.g., 10,000 years or more) as the DPCs may undergo degradation over time. Specifically, groundwater ingress into the DPC (i.e., flooding) could allow the system to achieve criticality in scenarios where the neutron absorber plates in the DPC basket have degraded. However, as was shown by Banerjee et al., some aqueous species in the groundwater provide noticeable reactivity reduction for these systems. For certain amounts of particular aqueous species (e.g., chlorine, lithium) in the groundwater, subcriticality can be demonstrated even for DPCs with complete degradation of the neutron absorber plates or a degraded fuel basket configuration. It has been demonstrated that chlorine is the leading impurity, as indicated by significant neutron absorption in the water that is available in reasonable quantities for the deep geological repository media under consideration. This paper presents the results of an investigation of the available integral experiments worldwide that could be used to validate DPC disposal criticality evaluations, including credit for chlorine. Due to the small number of applicable critical configurations, validation through traditional trending analysis was not possible. The bias in the eigenvalue of the application systems due only to the chlorine was calculated using TSURFER analysis and found to be on the order of 100 percent mille (1 pcm = 10-5 k{sub eff}). This study investigated the design of a series of critical configurations with varying amounts of chlorine to address validation gaps. Such integral experiments would support the crediting of the chlorine neutron-absorption properties in groundwater and the demonstration of subcriticality for DPCs in deep geologic repositories with sufficient chlorine availability. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Finding the missing pieces: filling gaps that impede the translation of omics data into models

High-throughput omics technologies such as DNA sequencing have made the sequencing and computational assembly of microbial genomes recovered from the environment relatively routine. Computational inference of the protein products encoded by these genomes, and the associated biochemical functions, should enable the accurate prediction and modeling of microbial metabolism, organismal interactions, and ecosystem processes. However, a lack of scalable, probabilistic protein annotation tools limits the full potential of modeling for understanding the metabolism and biogeochemical cycles of microbial communities. Our approach to improve inference of protein annotations and metabolic models relied on learning from and emulating expert manual curation, leveraging software engineering and data science best practices to scale up the throughput and accuracy of annotations and metabolic model construction, building software to objectively evaluate different annotation strategies, and more closely linking the protein annotation and metabolic model inference process. Outcomes of this research include several improved or new computational tools, including DRAM (Distilled and Refined Annotation of Metabolism) for annotating microbial genomes with protein function and metabolic traits, CAMPER (Curated Annotations for Microbial Polyphenol Enzymes and Reactions) for annotating key polyphenol metabolisms, EC-Bench for comprehensive and unbiased benchmarking of annotation tools, and several apps available via the DOE Systems Biology Knowledgebase (KBase) for building genome-scale metabolic models. We demonstrate that these tools allow us to scalably annotate and understand thousands of genomes for microbial communities from a variety of systems and test cases, including rivers, thawing permafrost, and gut microbiomes. All of these computational tools are available as open-source software, with most broadly and easily accessible to the scientific community via KBase apps.

59 BASIC BIOLOGICAL SCIENCES↗

Regulatory Gap Analysis of Select NUREG-0800 Chapters for Applicability to Molten Salt Reactors

The past licensing approach for advanced reactors was based on adapting the current LWR-based NRC process that exists today to the advanced reactor concept. This is the approach used by advanced technologies such as the Pebble Bed Reactor licensing application, the Clinch River Breeder Reactor licensing application, and more recently the NuScale licensing application. Current Standard Review Plan (SRP) guidance for large LWRs is available in NUREG-0800, Standard Review Plan for the Review of Safety Analysis Reports for Nuclear Power Plants: Light Water Reactor (LWR) Edition. However, the SRP is cumbersome to apply to liquid-fueled molten salt reactor (MSR) technologies. Therefore, a thoughtful licensing approach for MSRs is necessary.This report documents for DOE-NE an additional regulatory gap analysis of select chapters from the LWR SRP to further inform a generic nonpower MSR test program. Although the review process outlined in NUREG-0800 is LWR-specific, the plant functions and processes to be reviewed will be similar for the MSR. Therefore, a well-planned nonpower MSR test program can provide the performance data needed to better facilitate the eventual commercial-sized MSR review. The LWR SRP chapters dealing with the reactor, reactor coolant, engineered safety features, auxiliary systems, and waste management systems were reviewed.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Turbulence Measurements and Computations for the Predication of Broadband Noise in High Bypass Ratio Fans

Work was performed under this grant with a view to providing the experimental and computational results needed to improve the prediction of broadband stator noise in large bypass ratio aircraft engines. The central hypothesis of our study was that a large fraction of this noise was generated by the fan tip leakage vortices. More specifically, that these vortices are a significant component of the fan wake turbulence and they contain turbulent eddies of a type that can produce significant broadband noise. To test this hypothesis we originally proposed experimental work and computations with the following objectives: (1) to build a large scale two-dimensional cascade with a tip gap and a stationary endwall that, as far as possible, simulates the fan tip geometry, (2) to build a moving endwall for use with the large scale cascade, (3) to measure, in detail, the turbulence structure and spectrum generated by the blade wake and tip leakage vortex, for both endwall configurations, (4) to use the CFD to compute the flow and turbulence distributions for both the experimental configurations and the ADP fan, (5) to provide the experimental and CFD results for the cascades and the physical understanding gained from their study as a basis for improving the broadband noise prediction method. In large part these objectives have been achieved. The most important achievements and findings of our experimental and computational efforts are summarized below. The bibliography at the end of this report includes a list of all publications produced to date under this project. Note that this list is necessarily incomplete the task of publication (particularly in journal papers) continues.

Devenport, William J.↗

Systematic Bandgap Engineering of a 2D Organic–Inorganic Chalcogenide Semiconductor via Ligand Modification

Hybrid organic–inorganic semiconductors present new opportunities for optoelectronic materials design not available in all-organic or all-inorganic materials. One example is silver phenylselenide (AgSePh) – or “mithrene” – a blue-emitting 2D organic–inorganic semiconductor exhibiting strong optical and electronic anisotropy. Here, we show that the bandgap of mithrene can be systematically tuned by introducing electron-donating and electron-withdrawing groups to the phenyl ligands. We synthesized nine mithrene variants, eight of which formed 2D van der Waals crystals analogous to those of AgSePh. Density functional theory calculations reveal that these 2D mithrene variants are direct-gap or nearly direct gap semiconductors. Furthermore, we identify correlations between the optical gap and three experimental observables – the Hammett constant, 77 Se chemical shift, and selenium partial charge – offering predictive power for bandgap tuning. These findings highlight new opportunities for applying the tools of chemical synthesis to semiconductor materials design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Gulf of Mexico miocene CO₂ site characterization mega transect

This project characterized the Miocene-age sub-seafloor stratigraphy in the near-offshore portion of the Gulf of Mexico adjacent to the Texas coast. The large number of industrial sources of carbon dioxide (CO₂) in coastal counties and the high density of onshore urbanization and environmentally sensitive areas make this offshore region extremely attractive for long-term storage of carbon dioxide emissions from industrial sources (CCS). The study leverages dense existing geologic data from decades of hydrocarbon exploration in and around the study area to characterize the regional geology for suitability and storage capacity. Primary products of the study include: regional static storage capacity estimates, sequestration “leads” and prospects with associated dynamic capacity estimates, experimental studies of CO₂-brine-rock interaction, best practices for site characterization, a large-format ‘Atlas’ of sequestration for the study area, and characterization of potential fluid migration pathways for reducing storage risks utilizing novel high-resolution 3D (HR3D) seismic surveys. In addition, three subcontracted studies address source-to-sink matching optimization, offshore well bore management and environmental aspects. The various geologic data and interpretations are integrated and summarized in a series of cross-sections and maps, which represent a primary resource for any near-term commercial deployment of CCS in the area. The regional study characterized and mapped important geologic features (e.g., Clemente-Tomas fault zone, the regionally extensive Marginulina A and Amphistegina B confining systems, etc.) that provided an important context for regional static capacity estimates and specific sequestration prospects of the study. A static capacity estimate of the majority of the Study area (14,467 mi 2 ) was estimated at 86 metric Gigatonnes. While local capacity estimates are likely to be lower due to reservoir-scale characteristics, the offshore Miocene interval is a storage resource of National interest for providing CO₂ storage as an atmospheric emissions abatement strategy. The natural petroleum system was used as an analog to infer seal quality and predict possible migration pathways of fluids in an engineered system of anthropogenic CO₂ injection and storage. The regional structural features (e.g., Clemente-Tomas fault zone) that exert primary control on the trapping and distribution of Miocene hydrocarbons are expected to perform similarly for CCS. Industrial-scale CCS will require storage capacity utilizing well-documented Miocene hydrocarbon (dominantly depleted gas) fields and their larger structural closures, as well as barren (unproductive, brine-filled) closures. No assessment was made of potential for CO₂ utilization for enhanced oil and gas recovery. The use of 3D numerical fluid flow simulations have been used in the study to greatly assist in characterizing the potential storage capacity of a specific reservoir. Due to the complexity of geologic systems (stratigraphic heterogeneity) and inherent limitations on producing a 3D geologic model, these simulations are typically simplified scenarios that explore the influence of model property variability (sensitivity study). A specific site offshore San Luis Pass (southern Galveston Island) was undertaken successfully, indicating stacked storage potential. Downscaling regional capacity estimates to the local scale (and the inverse) has proven challenging, and remains an outstanding gap in capacity assessments. In order to characterize regional seal performance and identify potential brine and CO₂ leakage pathways, results from three high-resolution 3D (HR3D) seismic datasets acquired by the study using novel HR3D (P-Cable) acquisition system showed steady and significant improvements in data quality because of improved acquisition and processing technique. Finely detailed faults and stratigraphy in the shallowest 1000 milliseconds (~800 m) of data allowed for the identification and mapping of unconformable surfaces including what is probably a surface associated with the last Pleistocene glacial lowstand. The identification of a previously unrecognized (in commercial seismic data) gas chimney that was clearly defined in the 2013 HR3D survey, indicates that HR3D surveys may be useful as both a characterization tool for the overburden of a potential carbon sequestration site and as an additional monitoring tool for future engineered injection sites. Geochemical modeling indicated that injection of CO₂ would result in minor dissolution of calcite, K-feldspar and albite. In addition, modeling of typical brines in Miocene age rocks indicate that approximately 5% of injection capacity would result from CO₂ dissolution into the brine. After extensive searches, no rock samples of the Marginulina A and Amphistegina B seals (“caprocks”) were obtained, but analyses of available core samples of other Miocene age mudrocks (seals or caprocks) indicate that they have sealing ability sufficient for potential CO 2 storage in underlying sandstone units.

01 COAL, LIGNITE, AND PEAT↗