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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Equation of state, phase transitions, and band-gap closure in Pb Cl 2 and Sn Cl 2

The equations of state and band-gap closures for Pb Cl 2 and Sn Cl 2 were studied using both experimental and theoretical methods. Here we measured the volume of both materials to a maximum pressure of 70 GPa using synchrotron-based angle-dispersive powder x-ray diffraction. The lattice parameters for both compounds showed anomalous changes between 16–32 GPa, providing evidence of a phase transition from the cotunnite structure to the related Co 2 Si structure, in contrast to the postcotunnite structure as previously suggested. First-principles calculations confirm this finding and predict a second phase transition to a Co 2 Si-like structure between 75– 110 GPa in Pb Cl 2 and 60–75 GPa in Sn Cl 2 . Band gaps were measured under compression to ~70 GPa for Pb Cl 2 and ~66 GPa for Sn Cl 2 and calculated up to 200 GPa for Pb CI 2 and 120 GPa for Sn Cl 2 . We find an excellent agreement between our experimental and theoretical results when using the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional, which suggests that this functional could reliably be used to calculate the band gap of similar AX 2 compounds. Experimental and calculated band-gap results show discontinuous decreases in the band gap corresponding to phase changes to higher-coordinated crystal structures, giving insight into the relationship between interatomic geometry and metallicity.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Energy Gap Closure of Crystalline Molecular Hydrogen with Pressure

Here, we study the gap closure with pressure of crystalline molecular hydrogen. The gaps are obtained from grand-canonical quantum Monte Carlo methods properly extended to quantum and thermal crystals, simulated by coupled electron ion Monte Carlo methods. Nuclear zero point effects cause a large reduction in the gap (~2 eV). Depending on the structure, the fundamental indirect gap closes between 380 and 530 GPa for ideal crystals and 330–380 GPa for quantum crystals. Beyond this pressure the system enters into a bad metal phase where the density of states at the Fermi level increases with pressure up to ~450–500 GPa when the direct gap closes. Our work partially supports the interpretation of recent experiments in high pressure hydrogen.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Hybrid density functional study of band gap engineering of SrTi O 3 photocatalyst via doping for water splitting

Perovskite SrTiO 3 (STO) is an attractive photocatalyst for solar water splitting but suffers from a limited photoresponse in the visible spectral range due to its wide band gap. By means of hybrid density functional theory calculations, we systematically study engineering its band gap via doping 4$\textit{d}$ and 5$\textit{d}$ transition-metals $\textit{M}$ (M = Zr, Nb, Mo, Tc, Ru, Rh, Pd, Hf, Ta, W, Re, Os, Ir, and Pt) and chalcogen elements $\textit{Y}$ ($\textit{Y}$ = S and Se).We find that transition-metal dopant M either has no effect on the STO band gap or introduces detrimental midgap states except for Pd and Pt that are able to reduce the STO band gap. In contrast, doping S and Se significantly reduces STO’s direct band gap, thus, leading to appreciable optical absorption transitions in the visible spectral range. In this work, our findings provide that Pd-, S-, and Se-doped STO are potential promising photocatalysts for water splitting under visible light irradiation thereby providing insightful theoretical guides for experiments to improve the photocatalytic activity of STO.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Rise and fall of Mott insulating gaps in YNiO 3 paramagnets as a reflection of symmetry breaking and remaking

The YNiO 3 nickelate is a paradigm d-electron oxide that manifests the intriguing temperature-mediated sequence of three phases transitions from (i) magnetically ordered insulator to (ii) paramagnetic (PM) insulator and then to (iii) PM metal. Such phenomena raised the question of the nature of the association of magnetism and structural symmetry breaking with the appearance in (i) and (ii) and disappearance in (iii) of insulating band gaps. It is demonstrated here that first-principles mean-field–like density-functional theory (DFT), driven by molecular dynamics temperature evolution, can describe not only the origin of the magnetically long-range ordered insulating phase (i), but also the creation of an insulating paramagnet (ii) that lacks spin- long-range order, and of a metallic paramagnet (iii) as temperature rises. This approach provides the patterns of structural and magnetic symmetry breaking at different temperatures, in parallel with band gaps obtained when the evolving geometries are used as input to DFT electronic band-structure calculations. This disentangles the complex interplay among spin, charge, and orbital degrees of freedom. Analysis shows that the success in describing the rise and fall of the insulating band gaps along the phase transition sequence is enabled by allowing sufficient flexibility in describing diverse local structural and magnetic motifs as input to DFT. This entails the use of sufficiently large supercells that allow expressing structural disproportionation of octahedra, as well as a description of PM phases as a distribution of local magnetic moments (rather than using a single averaged moment). It appears that the historic dismissal of mean-field–like DFT as being unable to describe such Mott-like transitions was premature, as it was based on consideration of averaged crystallographic unit cells, a description that washes out local symmetry-breaking motifs. The magnetically ordered insulating YNiO 3 phase (i) and the PM insulating phase (ii) result in DFT from allowing symmetry breaking, evident already by considering the athermal internal energy. In contrast, the PM metallic phase (iii) is formed thermally by smearing out thus weakening symmetry breaking. Analysis of snapshots of the different forms of structural vs magnetic symmetry breaking shows that only the loss of the polymorphous distribution of magnetic moments existing in (ii) causes the fall of the band gap, resulting in the metallic state in (iii). Finally, the interesting conclusion is that such a description of the rise [in phases (i) and (ii)] and fall [in phase (iii)] of the insulating gap does not rely on the traditional Mott-like strong correlation understanding, but on breaking and remaking of magnetic and structural symmetries reflected in energy lowering.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Corroborating Channel Gap Probe Measurements with an Optical Profiler

As nuclear fuel plates get irradiated, the fuel plate thickness changes. How the fuel plate changes with irradiation is a significant parameter that is important to predict fuel performance in new fuel systems. The channel gap probe is used to indirectly infer changes in fuel plate thicknesses by measuring the gaps between the fuel plates contained within capsules after each irradiation cycle. Independent measures should be used to corroborate salient measurements such as changes in fuel thickness which help ascertain fuel performance. The use of traditional metrological tools to validate channel gap probe measurements are not practical due to the capsule geometry. The accuracy of the channel gap probe inserted within a capsule has not been verified. Since there is no “gold” standard measurement to verify CGP measurements, an optical profilometer has been used to corroborate the CGP measurements. The optical profilometer has been able to corroborate the capsules channel gaps to within 0.04 mm for both ends of the capsule. The optical profiler is also able to measure plate thickness that matched micrometer measurements to within 0.025 mm. In conclusion, the profilometer corroborated the CGP measurements but a discrepancy was found at one end of the capsule for the Inside Capsule Width from the profilometer when compared to a caliper measurement.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Anomalous normal-state gap in an electron-doped cuprate

In the underdoped n-type cuprate Nd 2-x Ce x CuO 4 , long-range antiferromagnetic order reconstructs the Fermi surface, resulting in a putative antiferromagnetic metal with small Fermi pockets. Using angle-resolved photoemission spectroscopy, here we observe an anomalous energy gap, an order of magnitude smaller than the antiferromagnetic gap, in a wide portion of the underdoped regime and smoothly connecting to the superconducting gap at optimal doping. After considering all the known ordering tendencies in tandem with the phase diagram, we hypothesize that the normal-state gap in the underdoped n-type cuprates originates from Cooper pairing. In conclusion, the high temperature scale of the normal-state gap raises the prospect of engineering higher transition temperatures in the n-type cuprates comparable to those of the p-type cuprates.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Survey and Gap Prioritization of U.S. Electric Vehicle Charge Management Deployments

The goal of this study was to survey and characterize the scope of current technical and programmatic knowledge pertaining to EV charge management technologies and practices in the US and relevant international jurisdictions. This characterization of existing field demonstrations and knowledge derived were used to determine gaps in the SCM demonstration landscape. Addressing these gaps through research and demonstration could increase confidence in the U.S. that load management and EV charge control could achieve overarching societal benefits. A survey of charge management deployments and input from stakeholders was completed to determine the state-of-the-art of smart charge management (SCM) where SCM is defined as controlling the amount of power exchanged between chargers and EVs to meet customers' charging needs while also responding to external power demand or pricing signals to provide load management, resilience, or other benefits to the customer and electric grid. The survey was the basis of the gap analysis in this report and determines which areas are well understood, with high confidence, and which areas need further investigation. Existing examples of EV charge management are characterized here to determine aspects that are ready for widespread deployment and have been demonstrated in the field. These include demonstration studies, pilots, programs, and EV-specific tariffs. In all, 110 examples of charge management were characterized. The data sources were public literature and utility filings as well as targeted interviews. In addition, 43 interviews with stakeholders were conducted with a consistent set of questions used in each interview. This study prioritized gaps in demonstrated SCM capabilities based on 1) Urgency of the particular use-case to offset traditional grid assets, 2) Impact, extensibility, and scaling of results across the entire spectrum of 3000+ utility service territories including projected technical and market potential for a given grid service, and 3) Value of federal funding in addressing the gap, including potential to leverage and/or add scope to existing field demonstrations funded by other non-federal funding mechanisms.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2024

Hydropower Supply Chain Gap Analysis

In 2022, DOE conducted supply chain "deep dives" for renewable energy technologies, including hydropower (Uria-Martinez, Hydropower Industry Supply Chain Deep Dive Assessment 2022). The deep dive identified several challenges in the current hydropower supply chain. In addition, Nguyen et. al (2022) conducted an analogous deep-dive assessment on large (> 100-MW) power transformers (LPTs), a critical component of hydropower installations, and concluded that the LPTs as well as several upstream components and materials also have domestic supply chain challenges. These deep dives were the initial high-level assessments of these supply chains and were focused on identifying the biggest issues. Both recommended further investigation. In the two years since the deep dives were published, the Water Power Technologies Office (WPTO) has focused on improving our understanding of the hydropower supply chain and developing strategies for addressing these challenges. Because the challenges outlined above are most acute for large hydropower systems, most of the report and specifically, this report concentrates on the larger > 100-MW hydropower systems. Early in 2023, DOE's Secretary of Energy asked the Water Power Technologies Office (WPTO) to engage the hydropower community and seek input on strategies to secure and encourage domestic manufacturing. WPTO has established three focus areas for engagement: 1) Define the market for planned rehabilitations and new construction of the domestic fleet, 2) Provide insights for policies, incentives, loan programs, and technology investments to encourage domestic content, and 3) Define the existing and required domestic hydropower manufacturing capabilities and workforce. This report summarizes these efforts and complements the earlier work by further exploring the identified challenges and identifying potential actions to address these challenges. Furthermore, we conducted a detailed gap analysis of the domestic hydropower supply chain, down to the component level. From this analysis, we then make specific, actionable recommendations for closing these gaps. Section 2 of the report summarizes recent (i.e., since 2021) legislation impacting hydropower deployment and/or its supply chain. It then describes the efforts of WPTO to assess and improve the hydropower supply chain since the publication of the deep-dive assessments. In Section 3, the report updates the earlier supply chain and market studies, identifying specific capabilities by company and location. Section 4 outlines the hydropower demand signal for both new builds due to clean energy goals as well as refurbishments and upgrading of the current domestic fleet. Section 5 is a detailed gap analysis while Section 6 provides actionable recommendations for closing the gaps. Section 7 concludes the report by linking the recommendations to the identified gaps and discusses future efforts.

13 HYDRO ENERGY↗
DOE OSTI2020

Two Views of the Radius Gap and the Role of Light Curve Fitting

Recently, several groups have resolved a gap that bifurcates planets between the size of Earth and Neptune into two populations. The location and depth of this feature is an important signature of the physical processes that form and sculpt planets. In particular, planets residing in the radius gap are valuable probes of these processes as they may be undergoing the final stages of envelope loss. Here, we discuss two views of the radius gap by Fulton & Petigura (F18) and Van Eylen et al. (V18). In V18, the gap is wider and more devoid of planets. This is due, in part, to V18's more precise measurements of planet radius R{sub p}. Thanks to Gaia, uncertainties in stellar radii R{sub ⋆} are no longer the limiting uncertainties in determining R{sub p} for the majority of Kepler planets; instead, errors in R{sub p}/R{sub ⋆} dominate. V18's analysis incorporated short-cadence photometry along with constraints on mean stellar density that enabled more accurate determinations of R{sub p}/R{sub ⋆}. In the F18 analysis, less accurate R{sub p}/R{sub ⋆} blurs the boundary the radius gap. The differences in R{sub p}/R{sub ⋆} are largest at high impact parameter (b≳0.8) and often exceed 10%. This motivates excluding high-b planets from demographic studies, but identifying such planets from long-cadence photometry alone is challenging. We show that transit duration can serve as an effective proxy, and we leverage this information to enhance the contrast between the super-Earth and sub-Neptune populations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Characterization of Fuel and Cladding In and Near the Pellet-Pellet Gap of a High-Burnup Pressurized Water Reactor Fuel Rod

Oak Ridge National Laboratory (ORNL) is performing extensive destructive examinations of 15 high-burnup (HBU) spent nuclear fuel (SNF) rods from the North Anna Power Station (NAPS), which is operated by Dominion Energy Virginia [1]. The examinations are being conducted to obtain a baseline condition of the HBU rods before dry storage and are focused on understanding overall SNF rod strength and durability [2,3]. The HBU rods, referred to as sister rods or sibling rods, are similar to rods placed into dry storage at NAPS that are planned to be examined after one decade. The sister rods include several ZIRLO®-clad rods manufactured by Westinghouse Electric Company. One of the ZIRLO®-clad rods examined includes a pellet-pellet gap of 1 mm that was identified during the nondestructive examinations (NDEs) [4]. The rod was sectioned axially at that elevation to reveal the pellet-pellet interfaces and the pellet-pellet gap. The section was mounted and polished to reveal the distribution of hydride precipitates in the cladding above, below, and within the gap [5]. Total cladding hydrogen measurements will be performed to quantify the total cladding hydrogen through the gap and any additional in-solution or precipitated hydrogen in the pellet-pellet gap region

Montgomery, Rose↗
DOE OSTI2023

Small gap device system and method of fabrication

A small-gap device system, preferably including two or more electrodes and one or more spacers maintaining a gap between two or more of the electrodes. A spacer for a small-gap device system, preferably including a plurality of legs defining a mesh structure. A method of spacer and/or small-gap device fabrication, preferably including: defining lateral features, depositing spacer material, selectively removing spacer material, separating the spacer from a fabrication substrate, and/or assembling the small-gap device.

Schwede, Jared William↗
DOE OSTI2024

Model Gap Quantification and Evaluation

In the real world, model gaps always exist because models cannot perfectly match the objective physical plants. Model gaps reflect the integrity of models, which is vital for model validation and calibration. This letter proposes a novel approach for model gap quantification and evaluation. First, a comprehensive metric is developed to quantify dynamic model gaps. Next, the model gaps are evaluated from a panoramic view of the probability distribution of the comprehensive metric for multiple scenarios. Finally, we demonstrate the proposed quantification and evaluation approach through synchronous machine models.

Wang, Shaobu↗
DOE OSTI2023

g-factor engineering with InAsSb alloys toward zero band gap limit

Band gap is known as an effective parameter for tuning the Landé g factor in semiconductors and can be manipulated in a wide range through the bowing effect in ternary alloys. In this work, using the recently developed virtual substrate technique, high-quality InAsSb alloys throughout the whole Sb composition range are fabricated and a large g factor of g≈-90 at the minimum band gap of ~0.1 eV, which is almost twice that in bulk InSb, is found. Further analysis to the zero gap limit reveals a possible gigantic g factor of g≈-200 with a peculiar relativistic Zeeman effect that disperses as the square root of magnetic field. Such a g-factor enhancement toward the narrow gap limit cannot be quantitatively described by the conventional Roth formula, as the orbital interaction effect between the nearly triply degenerated bands becomes the dominant source for the Zeeman splitting. These results may provide insights into realizing large g factors and spin-polarized states in semiconductors and topological materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Tailoring Mid–Gap States of Chalcogenide Glass by Pressure–Induced Hypervalent Bonding Towards the Design of Electrical Switching Materials

Phase change memory (PCM) and ovonic threshold switching (OTS) materials using chalcogenide glass are essential elements in advanced 3D memory chips. The mid–gap states, induced by the disorder and defects in the glass, are the physical mechanisms of the electrical switching behavior, while the origin of these trap states is still under debate and the medium–range clusters that break the global octet rule, such as over–coordinated atoms, are known to be responsible in various glass. Here, it is discovered that a large fraction of over–coordinated clusters fails to generate mid–gap states, which are probably caused by hypervalent bonding, a multi–centered covalent bond participated by delocalized lone–pair electrons. This is confirmed by the pressure–driven simulations of amorphous GeSe models, in which it is found that octahedral motifs and hypervalent bonds prevent the over–coordinated medium–range clusters from providing excessive electrons. In practical applications, compatible dopants can be used to change the number of hypervalent bonds, thus controlling the number of mid–gap states and consequently the performance of PCM and OTS materials. Finally, these results reveal the origin of mid–gap states in chalcogenide glasses, enabling extensive control in the development of pioneering electrical switching materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Evolution of the Electronic Gap of Directly Synthesized Versus Mechanically Transferred WS 2 Monolayer to Multilayer Films

The electronic properties of 2D materials play a critical role in determining their potential for device applications. Despite rapid developments in 2D semiconductors, studies of fundamental electronic parameters, including the electronic gap and ionization energy, are limited, with significant discrepancies in reported values. The study focuses on tungsten disulfide (WS₂) and investigates the electronic structure of films comprising an increasing number of layers deposited with two different methods: direct synthesis via metal–organic chemical vapor deposition (MOCVD) and additive mechanical transfer of exfoliated single layers. The films are characterized via Raman, UV–vis, and photoluminescence spectroscopies, as well as ultraviolet photoelectron and inverse photoemission spectroscopies (UPS/IPES). The electronic gap of WS₂ is found to decrease from 2.43 eV for the monolayer to 1.97 eV for the trilayer, indicating a bulk transition at the trilayer thickness. This reduction in the electronic gap is primarily due to the downward shift of the conduction band minimum relative to the valence band maximum. A comparative analysis with MOCVD-grown WS₂ reveals a slightly larger electronic gap for MOCVD-grown samples, attributed to differences in defect densities. The electronic levels evaluated through UPS/IPES highlight the significant influence of preparation methods on the electronic properties of WS₂.

2D materials↗
DOE OSTI2026

Impact of Fermentation-Derived Substrates on Hydrogen Production in Zero-Gap Microbial Electrolysis Cells

Zero-gap microbial electrolysis cells (MECs) represent a promising platform for hydrogen production from liquid waste streams due to reduced interelectrode spacing that lowers internal resistance and enhances mass transport. However, the performance and stability of zero-gap MECs treating chemically complex feedstocks remain insufficiently characterized. Here, we operated zero-gap MECs with real, unamended, corn stover dark fermentation effluent containing a wide range of organic substrates. The MECs fed fermentation effluent achieved a maximum current density of 24 A/m2 (15+-6 A/m2 over the cycle) and a hydrogen production rate of 75 L/L-d (42+-19 L/L-d over the cycle). The substrates were consumed at different rates, indicating substrate-selective utilization by the anodic microbial community. Acetate supported high and stable current generation, whereas ethanol, formate, lactate, and amino acids induced varying degrees of inhibition depending on their concentration. Residual sugars caused pronounced current fluctuations, consistent with ongoing fermentation and local pH changes. A diverse microbial community was crucial for efficiently utilizing complex organics and maximizing electrochemical performance. These results demonstrate how and to what extent substrate composition regulates zero-gap MEC performance and that microbial community and operational conditions can be leveraged to enhance performance. These novel findings provide practical guidance for achieving robust hydrogen recovery from chemically heterogeneous real liquid waste streams.

08 HYDROGEN↗
DOE OSTI2020

Severe Dirac Mass Gap Suppression in Sb 2 Te 3 -Based Quantum Anomalous Hall Materials

The quantum anomalous Hall (QAH) effect appears in ferromagnetic topological insulators (FMTIs) when a Dirac mass gap opens in the spectrum of the topological surface states (SSs). Unaccountably, although the mean mass gap can exceed 28 meV (or ~320 K), the QAH effect is frequently only detectable at temperatures below 1 K. Using atomic-resolution Landau level spectroscopic imaging, we compare the electronic structure of the archetypal FMTI Cr 0.08 (Bi 0.1 Sb 0.9 ) 1.92 Te 3 to that of its nonmagnetic parent (Bi 0.1 Sb 0.9 ) 2 Te 3 , to explore the cause. In (Bi 0.1 Sb 0.9 ) 2 Te 3 , we find spatially random variations of the Dirac energy. Statistically equivalent Dirac energy variations are detected in Cr 0.08 (Bi 0.1 Sb 0.9 ) 1.92 Te 3 with concurrent but uncorrelated Dirac mass gap disorder. Additionally, these two classes of SS electronic disorder conspire to drastically suppress the minimum mass gap to below 100 μeV for nanoscale regions separated by <1 μm. This fundamentally limits the fully quantized anomalous Hall effect in Sb 2 Te 3 -based FMTI materials to very low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Robust Spin-Moiré-Superlattice-Driven Gap Opening in EuAg 4 Sb 2 under in-Plane Magnetic Field

Moiré superlattices introduce new length and energy scales, enabling discoveries, such as unconventional superconductivity, in 2D systems. This concept has recently been extended to bulk materials with multiple-q spin textures, opening exciting opportunities for spin moiré physics. A notable example is EuAg 4 S b2 , where a spin moiré superlattice (SMS), manifested as a double-q spin modulation, induces a superzone gap opening. In this work, we investigate the tunability of this gap by an in-plane magnetic field in EuAg 4 Sb 2 by using neutron scattering, magnetization, and transport measurements. We reveal a cycloidal ground state and multiple spin-reoriented phases induced by the in-plane field, highlighting the critical role of in-plane components in driving magnetic transitions. Moreover, we demonstrate that a robust gap opening persists in the double-q phase, regardless of in-plane field orientation. Model calculations attribute this robustness to the stability of the SMS under tilted fields. Here, our results establish EuAg 4 Sb 2 as a tunable platform for exploring the spin-texture-driven superzone gap opening in electronic states.

36 MATERIALS SCIENCE↗