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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

RISMC industry application #1 (ECCS/LOCA). Core characterization automation: Lattice codes interface for PHISICS/RELAP5-3D

The United States Nuclear Regulatory Commission (U.S. NRC) is currently proposing rule-making “10 CFR 50.46c” to revise the loss-of-coolant-accident (LOCA) and emergency core cooling system (ECCS) acceptance criteria to include the effects of higher burn-up on cladding performance. The key implications of this proposition are that the cladding performance cannot be evaluated anymore as separated from other disciplines, but needs to be evaluated in a coupled manner with other physics. The Risk-Informed Safety Margin Characterization (RISMC) Pathway initiated several programs at Idaho National Laboratory (INL) to support the industry in the transition to the new rule. One of these programs is the Industry Application #1 (IA1). IA1’s goal is to develop an Integrated Evaluation Model (IEM) called LOCA Toolkit for the US (LOTUS). This tool connects five major disciplines involved in LOCA analysis, among them is (automated) core design (CD-A). Here, this paper focuses solely on the design of LOTUS' CD-A module as well as a demonstration application of the CD-A module to a generic Pressurized Water Reactor (PWR). The demonstration of the other LOTUS disciplines together with a demonstration example of the final risk-informed safety margin analysis is published in a separate paper. LOTUS is meant to provide the methodology framework into which the user can plug his established tools and codes. With the CD-A, the plant owner/operator will characterize his core design with the tools he has. He will then integrate his tools/methods into the LOTUS framework for the downstream safety analysis. For the current CD-A demonstration, the tools used are the already coupled codes PHISICS and RELAP5-3D, while cross section generation is done using the Studsvik lattice code HELIOS-2.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Coupling, lifetimes, and “strong coupling” maps for single molecules at plasmonic interfaces

The interaction between excited states of a molecule and excited states of a metal nanostructure (e.g., plasmons) leads to hybrid states with modified optical properties. When plasmon resonance is swept through molecular transition frequency, an avoided crossing may be observed, which is often regarded as a signature of strong coupling between plasmons and molecules. Such strong coupling is expected to be realized when 2|$\langle$U$\rangle$|/ℏΓ > 1, where $\langle$U$\rangle$ and Γ are the molecule–plasmon coupling and the spectral width of the optical transition, respectively. Because both $\langle$U$\rangle$ and Γ strongly increase with decreasing distance between a molecule and a plasmonic structure, it is not obvious that this condition can be satisfied for any molecule–metal surface distance. Here, in this work, we investigate the behavior of $\langle$U$\rangle$ and Γ for several geometries. Surprisingly, we find that if the only contributions to Γ are lifetime broadenings associated with the radiative and nonradiative relaxation of a single molecular vibronic transition, including effects on molecular radiative and nonradiative lifetimes induced by the metal, the criterion 2|$\langle$U$\rangle$|/ℏΓ > 1 is easily satisfied by many configurations irrespective of the metal–molecule distance. This implies that the Rabi splitting can be observed in such structures if other sources of broadening are suppressed. Additionally, when the molecule–metal surface distance is varied keeping all other molecular and metal parameters constant, this behavior is mitigated due to the spectral shift associated with the same molecule–plasmon interaction, making the observation of Rabi splitting more challenging.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Programming interfacial energetic offsets and charge transfer in β-Pb 0.33 V 2 O 5 /quantum-dot heterostructures: Tuning valence-band edges to overlap with midgap states

Here, semiconductor heterostructures for solar energy conversion interface light-harvesting semiconductor nanoparticles with wide-band-gap semiconductors that serve as charge acceptors. In such heterostructures, the kinetics of charge separation depend on the thermodynamic driving force, which is dictated by energetic offsets across the interface. A recently developed promising platform interfaces semiconductor quantum dots (QDs) with ternary vanadium oxides that have characteristic midgap states situated between the valence and conduction bands. In this work, we have prepared CdS/β-Pb 0.33 V 2 O 5 heterostructures by both linker-assisted assembly and surface precipitation and contrasted these materials with CdSe/β-Pb 0.33 V 2 O 5 heterostructures prepared by the same methods. Increased valence-band (VB) edge onsets in X-ray photoelectron spectra for CdS/β-Pb 0.33 V 2 O 5 heterostructures relative to CdSe/β-Pb 0.33 V 2 O 5 heterostructures suggest a positive shift in the VB edge potential and, therefore, an increased driving force for the photoinduced transfer of holes to the midgap state of β-Pb 0.33 V 2 O 5 . This approach facilitates a ca. 0.40 eV decrease in the thermodynamic barrier for hole injection from the VB edge of QDs suggesting an important design parameter. Transient absorption spectroscopy experiments provide direct evidence of hole transfer from photoexcited CdS QDs to the midgap states of β-Pb 0.33 V 2 O 5 NWs, along with electron transfer into the conduction band of the β-Pb 0.33 V 2 O 5 NWs. Hole transfer is substantially faster and occurs at <1-ps time scales, whereas completion of electron transfer requires 5—30 ps depending on the nature of the interface. The differentiated time scales of electron and hole transfer, which are furthermore tunable as a function of the mode of attachment of QDs to NWs, provide a vital design tool for designing architectures for solar energy conversion. More generally, the approach developed here suggests that interfacing semiconductor QDs with transition-metal oxide NWs exhibiting intercalative midgap states yields a versatile platform wherein the thermodynamics and kinetics of charge transfer can be systematically modulated to improve the efficiency of charge separation across interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Shock-driven kinetic and diffusive mix in high-Z pusher ICF designs

Revolver and Double Shell Inertial Confinement Fusion capsule designs hope to achieve a robust volumetric thermonuclear burn via the use of a high-Z pusher shell filled with a cryogenic D–T fuel. Unfortunately, mix of the pusher material into the fuel (gas) may adversely impact the burn performance. Hydrodynamic instability of the metal/gas interface as the mix source is an obvious concern, but 1D effects may also be detrimental. Such effects include plasma diffusion at material interfaces, which has been the subject of numerous theoretical, computational, and experimental investigations. However, other 1D mix mechanisms may exist, which have yet to be thoroughly explored. In particular, plasma kinetic effects may drive the mix when a shock breaks out of the metal/gas interface. Using the state-of-the-art, hybrid (kinetic-ion/fluid electron), multi-ion Vlasov–Fokker–Planck code, iFP, we show herein that shock-driven kinetic effects can reconfigure the interface and the interfacial width subsequently grows diffusively. Finally, we consider any implications for high-Z pusher designs.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Effect of H + Exchange and Surface Impurities on Bulk and Interfacial Electrochemistry of Garnet Solid Electrolytes

Contact loss and current constriction pose significant challenges at the Li metal interface of solid-state batteries. For garnet-structured Li 7 La 3 Zr 2 O 12 (LLZO), these effects are amplified by Li + /H + exchange and surface contamination reactions, which lead to conductivity losses and poor Li wetting. In this study, we utilize a variety of surface treatment processes across 37 cells to selectively induce proton exchange and contamination reactions in LLZO. The resulting bulk and surface chemistry is systematically characterized and correlated to changes in electrochemical properties. Additionally, we combine impedance analysis and finite element method modeling to deconvolute sources of impedance contributions at the Li metal interface. Specifically, we show that constriction impedance at the Li metal interface arises not solely from voids, but also from ionically-resistive surface contaminants. Further, these findings emphasize the connection between ionic conductivity and constriction, demonstrating that micron-scale ionically-resistive components increase constriction even with identical contact geometries. Finally, we leverage our comprehensive dataset to highlight unstable overpotential growth as a failure mechanism, additionally showing that the phase of a cell’s impedance is a sensitive indicator for the onset of interfacial instability. Overall, this study clarifies the impacts of proton exchange and surface contamination on electrochemical properties at the Li|solid electrolyte interface and elucidates insights that are generalizable to other solid-state battery systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Signatures of a spin-active interface and a locally enhanced Zeeman field in a superconductor-chiral material heterostructure

A localized Zeeman field, intensified at heterostructure interfaces, could play a crucial role in a broad area including spintronics and unconventional superconductors. Conventionally, the generation of a local Zeeman field is achieved through magnetic exchange coupling with a magnetic material. However, magnetic elements often introduce defects, which could weaken or destroy superconductivity. Alternatively, the coupling between a superconductor with strong spin-orbit coupling and a nonmagnetic chiral material could serve as a promising approach to generate a spin-active interface. Here, we leverage an interface superconductor, namely, induced superconductivity in noble metal surface states, to probe the spin-active interface. Our results unveil an enhanced interface Zeeman field, which selectively closes the surface superconducting gap while preserving the bulk superconducting pairing. The chiral material, i.e., trigonal tellurium, also induces Andreev bound states (ABS) exhibiting spin polarization. The field dependence of ABS manifests a substantially enhanced interface Landég-factor (g eff ~ 12), thereby corroborating the enhanced interface Zeeman energy.

Science & Technology - Other Topics↗
DOE OSTI2025

Tetracene Functionalized Si(111) Achieves Enhanced Solar-to-Chemical Energy Conversion via Molecular Acceptor States

The properties of semiconductor|liquid interfaces play a critical role in determining the efficiency of solar-to-hydrogen (STH) conversion. Here, we investigate how molecular functionalization of Si(111) and Si(111)|TiO 2 surfaces impacts photoelectrochemical (PEC) hydrogen production efficiency. We find that functionalization of ∼3% of the atop sites of Si(111) with either 9-anthracene (Anth) or 5-tetracene (Tet), with the remaining sites passivated by methyl groups, provides substrates with high electronic quality and low surface oxide densities, as determined by X-ray photoelectron spectroscopy (XPS) measurements. Surface photovoltage (SPV) spectroscopy shows that surfaces modified with Anth or Tet exhibit an increased photovoltage, with Tet-functionalized surfaces yielding an additional 192 meV relative to methyl-terminated Si(111), indicating improved charge separation for Si-Tet. Further improvement in onset potential was achieved by replacing a nitrogen-containing TiO 2 atomic layer deposition (ALD) precursor (TDMAT) with a precursor lacking nitrogen (TTIP), which eliminates the parasitic defect band in the TiO 2 overlayer (p-Si(111)-Tet|TTIP-TiO 2 |Pt: V OC = +0.283 ± 0.041 V vs RHE). Density functional theory (DFT) analysis demonstrates that compared with Anth-modified Si(111), the Tet-modified surface exhibits more hybridized Si(111)-Tet states closer to the silicon band edges. Mercury contact current–voltage (I–V, dark) measurements quantified the relative interfacial density of states of Si-Tet, Si-Anth and Si-Me surfaces─revealing that the interfacial state density was highest for Si-Tet. This suggests that such hybridized interfaces serve to capture better photoexcited charge, which enables facile electron transfer to molecular acceptors in solution. Altogether, the data indicate that beneficial hybrid molecular LUMO surface states interacting with the Si conduction band edge results in improved hydrogen evolution (HER) performance for p-Si devices.

Group theory↗
NASA NTRS1992

Modeling of Thermal Barrier Coatings

The project examined the effectiveness of studying the creep behavior of thermal barrier coating system through the use of a general purpose, large strain finite element program, NIKE2D. Constitutive models implemented in this code were applied to simulate thermal-elastic and creep behavior. Four separate ceramic-bond coat interface geometries were examined in combination with a variety of constitutive models and material properties. The reason for focusing attention on the ceramic-bond coat interface is that prior studies have shown that cracking occurs in the ceramic near interface features which act as stress concentration points. The model conditions examined include: (1) two bond coat coefficient of thermal expansion curves; (2) the creep coefficient and creep exponent of the bond coat for steady state creep; (3) the interface geometry; and (4) the material model employed to represent the bond coat, ceramic, and superalloy base.

Ferguson, B. L.↗
DOE OSTI2019

EXPLORING THE USE OF COGNITIVE MODELS FOR NUCLEAR POWER PLANT HUMAN-SYSTEM INTERFACE EVALUATION

Much of the United States commercial nuclear power plant fleet is approaching the end of their operating licenses. To extend the life of these plants, advanced human-system interface (HSI) technologies are being researched to address aging and reliability concerns with the existing legacy instrumentation and controls. Human factors engineering (HFE) has a crucial role in ensuring these technologies are designed in a way that does not introduce new failure modes and promote optimal human-system performance. An important focus of HFE in NPP modernization is the early involvement to inform the design of the HSI. Here, traditional formative evaluations are done to collect design feedback. While these evaluations are absolutely useful, they are limited in providing convincing quantitative data for efficiency of use. This paper discusses the use of cognitive models to provide such quantitative data early in the HSI design process. A comparison of three open-source and readily accessible cognitive modeling tools are discussed.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

(S)TEM/EDS study of native precipitates and irradiation induced Nb-rich platelets in high-burnup M5®

We have investigated microstructure and microchemistry of precipitates and dislocation loops in high-burnup M5® using (scanning) transmission electron microscopy ((S)TEM) equipped with energy dispersive X-ray spectroscopy (EDS). Two (S)TEM lamellae were made by cryo-FIB from the same cladding sample. The Nb-rich native precipitates were found in the metal, in the suboxide and in the oxide. Upon diffraction analysis, most of the Nb-rich native precipitates in the metal matrix remain as β-Nb phase, while no β-Nb native precipitates were found in the oxide. Nearby the oxide and metal (O/M) interface, the native precipitates in the oxide were already oxidized into t-NbO2 phase. At further distance away from the O/M interface, the Nb-rich native precipitates were gradually oxidized and became amorphous. Besides the native precipitates, Nb-rich irradiation induced precipitates (IIPs) were found in the metal matrix. Using g = <0002> vector for imaging, the length of the IIPs was aligned with dislocation loops. However, no Nb segregation to the dislocation loops themselves was observed. For the first time, we report that IIPs indeed exist in the oxide but only within about 1.5 µm away from O/M interface. However, the oxidation state of the IIPs in the oxide is still unclear. The presence of both native precipitates and IIPs in the oxide may indicate the Nb concentration in the oxide solid solution remain low nearby the O/M interface, which may explain the reduced corrosion kinetics of in-pile M5®. On the other hand, no IIPs were observed in the oxide at further distance and this may indicate that they have eventually dissolved back into the oxide. A few mechanisms related to IIPs stability in the oxide are presented.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Mitigation of nitrogen vacancy photoluminescence quenching from material integration for quantum sensing

The nitrogen-vacancy (NV) color center in diamond has demonstrated great promise in a wide range of quantum sensing. Recently, there have been a series of proposals and experiments using NV centers to detect spin noise of quantum materials near the diamond surface. This is a rich complex area of study with novel nano-magnetism and electronic behavior, that the NV center would be ideal for sensing. However, due to the electronic properties of the NV itself and its host material, getting high quality NV centers within nanometers of such systems is challenging. Band bending caused by space charges formed at the metal-semiconductor interface force the NV center into its insensitive charge states. Here, we investigate optimizing this interface by depositing thin metal films and thin insulating layers on a series of NV ensembles at different depths to characterize the impact of metal films on different ensemble depths. We find an improvement of coherence and dephasing times we attribute to ionization of other paramagnetic defects. The insulating layer of alumina between the metal and diamond provide improved photoluminescence and higher sensitivity in all modes of sensing as compared to direct contact with the metal, providing as much as a factor of 2 increase in sensitivity, decrease of integration time by a factor of 4, for NV T 1 relaxometry measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Total ecosystem carbon stocks at the marine-terrestrial interface: Blue carbon of the Pacific Northwest Coast, United States

The coastal ecosystems of temperate North America provide a variety of ecosystem services including high rates of carbon sequestration. Yet, little data exist for the carbon stocks of major tidal wetland types in the Pacific Northwest, United States. We quantified the total ecosystem carbon stocks (TECS) in seagrass, emergent marshes, and forested tidal wetlands, occurring along increasing elevation and decreasing salinity gradients. The TECS included the total aboveground carbon stocks and the entire soil profile (to as deep as 3 m). TECS significantly increased along the elevation and salinity gradients: 217 ± 60 Mg C/ha for seagrass (low elevation/high salinity), 417 ± 70 Mg C/ha for low marsh, 551 ± 47 Mg C/ha for high marsh, and 1,064 ± 38 Mg C/ha for tidal forest (high elevation/low salinity). Soil carbon stocks accounted for >98% of TECS in the seagrass and marsh communities and 78% in the tidal forest. Soils in the 0–100 cm portion of the profile accounted for only 48%–53% of the TECS in seagrasses and marshes and 34% of the TECS in tidal forests. Thus, the commonly applied limit defining TECS to a 100 cm depth would greatly underestimate both carbon stocks and potential greenhouse gas emissions from land-use conversion. The large carbon stocks coupled with other ecosystem services suggest value in the conservation and restoration of temperate zone tidal wetlands through climate change mitigation strategies. However, the findings suggest that long-term sea level rise effects such as tidal inundation and increased porewater salinity will likely decrease ecosystem carbon stocks in the absence of upslope wetland migration buffer zones.

Kauffman, J Boone↗
DOE OSTI2021

RG217 V2-V2 Coaxial Cable Acceptance Test

The ECSE Solid State Pulsed Power unit is a high current, high power solid-state pulse modulator. The RG217 V2-V2 Coaxial Cable Assembly is the interface cable between the Solid State Pulser and the load. This document covers the testing procedure for the RG217 V2-V2 Coaxial Cable Assembly. This assembly is comprised of RG217 Coaxial Cable with a LRU Connector on either end. This test procedure verifies the cable is undamaged and assembled correctly, the correct cable connectors are installed properly onto the cable, and that the entire assembly meets conductivity and holdoff voltage requirements. This procedure will verify that the RG217 Coaxial Cable Assembly meets all assembly and functional requirements. In particular, this procedure verifies the Cable Shield and Center Conductor meet conductivity requirements by testing their resistances. Additionally, this procedure ensures the RG217 Coaxial Cable Assembly meets holdoff voltage requirements by applying high voltage and verifying the RG217 Coaxial Cable Assembly does not experience any breakdowns or arcing.

42 ENGINEERING↗
DOE OSTI2021

RG217 V2-V2 Coaxial Cable Soldering Procedure

The ECSE Solid State Pulsed Power unit is a high-current, high power solid-state pulse modulator. The RG217 V2-V2 Coaxial Cable Assembly is the interface cable between the Solid State Pulser and the load. This document covers the soldering procedure for the RG217 V2-V2 Coaxial Cable Assembly. This assembly is comprised of RG217 Coaxial Cable with a LRU Connector on either end. This soldering procedure describes the process used to solder cable tips properly onto the cable center conductor.

42 ENGINEERING↗
DOE OSTI2021

RG217 V2-V2 Coaxial Cable Assembly Procedure

The ECSE Solid State Pulsed Power unit is a high-current, high power solid-state pulse modulator. The RG217 V2-V2 Coaxial Cable Assembly is the interface cable between the Solid State Pulser and the load. This document covers the assembly procedure for the RG217 V2-V2 Coaxial Cable Assembly. This assembly is comprised of RG217 Coaxial Cable with a LRU Connector on either end. This assembly procedure describes the process used to install cable connectors properly onto the cable.

42 ENGINEERING↗
DOE OSTI2019

Elucidating Interfacial Phenomena between Solid-State Electrolytes and the Sulfur-Cathode of Lithium–Sulfur Batteries

Sulfide solid-state electrolytes are promising materials to be used in Li–S batteries because they have the potential to mitigate some of the challenges currently faced by this technology such as the dissolution of polysulfide species and the flammability of conventional organic-based electrolytes. Nevertheless, the electrode/electrolyte interfaces are not well-understood yet. In this study, we use density functional theory and ab initio molecular dynamics simulations to investigate the formation of the cathode–electrolyte interface at two limiting states of charge: S 8 and Li 2 S. β-Li 3 PS 4 and two lithium halide-doped sulfides (Li 6 PS 5 Cl and Li 7 P 2 S8I) were selected because of their Li-ion superionic conductivity and compatibility with sulfur electrodes. The work of adhesion and interfacial energy of the interfaces were calculated as descriptors of the interfacial properties, and then the mechanisms of the interfacial reactions taking place were characterized. Lastly, a charge transfer analysis is presented, suggesting that, overall, the S 8 electrode will oxidize the electrolyte, whereas the fully discharged Li 2 S cathode will reduce it at different extents depending on the reactivity of the exposed facet.

25 ENERGY STORAGE↗
DOE OSTI2022

Long–Cycling Sulfide–Based All–Solid–State Batteries Enabled by Electrochemo–Mechanically Stable Electrodes

Anode significantly determines the energy density of all-solid-state Lithium batteries (ASLBs). Silicon (Si) and Lithium (Li) metal are two of the most attractive anodes because of their ultrahigh theoretical capacities. However, most investigations focus on Li metal; the great potential of Si is underrated. This study investigates Si anode's stability, processability, and cost in ASLBs and compares them with Li metal. Moreover, the single-crystal LiNi 0.8 Co 0.1 Mn 0.1 O 2 is stabilized with a lithium silicate (Li 2 SiO x ) through a scalable sol-gel method. ASLBs with a cell-level energy density of 285 Wh kg -1 are obtained through sandwiching Si anode, thin sulfide solid-state electrolyte membrane, and interface stabilized LiNi 0.8 Co 0.1 Mn 0.1 O 2 . The full cell delivered a high capacity of 145 mAh g -1 at C/3 and maintained stability for 1000 cycles. This work inspires commercializing the ASLBs on a large scale with exciting manufacturing lines for large-scale, safe, and economical energy storage.

25 ENERGY STORAGE↗