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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Quantifying Temperature Dependence of Electronic Band Gaps and Optical Properties in SnO 2 and SnO via First-Principles Simulations

Tin metal oxides SnO x ( x = 1, 2) have gained interest as gas-sensing materials. For their applications as high-temperature sensors, however, a better understanding of their temperature dependence sensing responses is needed. Here, we comparatively quantify the temperature-dependent electronic band gaps and optical properties of SnO 2 and SnO using first-principles calculations. Without considering the temperature effect, SnO 2 and SnO are predicted to have direct and indirect band gaps of 2.18 and 1.66 eV, respectively, at the PBE + U -GGA level that we employed. The temperature effect on the electronic and optical properties is captured by taking account of the electron–phonon interaction. Band gap renormalization with temperature is calculated via the Allen–Heine–Cardona theory. For both oxides, we find a monotonic decrease in the electronic band gap such that renormalization at zero point (0 K) is ~–0.17 and ~–0.52 eV at 1000 K. These results are also analyzed by employing an analytical equation that helps characterize the band gap shift with temperature. In addition, the optical properties at finite temperatures are simulated using the frozen-phonon method that combines electron–phonon coupling with the momentum matrix. As temperature increases, the optical property spectra are smoothed because of the smearing effect, which diminishes optical constants at shorter wavelengths. Our results are of interest for high-temperature functional materials in applications of optical detection.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

In-plane uniaxial-strain tuning of superconductivity and charge-density wave in CsV 3 Sb 5

The kagome superconductor CsV 3 Sb 5 with exotic electronic properties has attracted substantial research interest, and the interplay between the superconductivity and the charge-density wave is crucial for understanding its unusual electronic ground state. In this work, we performed resistivity and AC magnetic susceptibility measurements on CsV 3 Sb 5 single crystals uniaxially-strained along [100] and [110] directions. We find that the uniaxial-strain tuning effect ofT c (dT c /dε) andT CDW (dT CDW /dε) are almost identical along these distinct high-symmetry directions. These findings suggest the in-plane uniaxial-strain-tuning ofT c andT CDW in CsV 3 Sb 5 are dominated by associatedc-axis strain, whereas the response to purely in-plane strains is likely small.

Physics↗
DOE OSTI2022

Attributes of Bi-Directional Turbomachinery for Pumped Thermal Energy Storage

Abstract In this paper, we (i) present a methodology for determining the aerodynamic performance of bi-directional turbomachines for pumped thermal energy storage, i.e., turbomachines designed to operate as a compressor in one direction, and then as a turbine in the opposite direction, (ii) carry out performance computations for such turbomachines, and (iii) propose principles for conceptual design of these devices. Focus is placed on using the energy storage cycle not only to identify the novel requirements placed on bi-directional turbomachines but also to estimate the effect of these requirements on the efficiency of the energy storage process. In particular, the difference between aerodynamic loading in forward and in backward operation causes the blading to work at incidences leading to the performance below maximum efficiency, resulting in a lower round-trip efficiency. The description of the design principles includes determination of the number of stages, definition of nondimensional parameters for blading selection, and optimization of two-dimensional blading for bi-directional operation. The assessment of stage count shows the relationship between relative Mach number, pressure ratio, and round-trip efficiency. The nondimensional parameters are assessed through a bi-directional analogue to existing “Smith charts,” for the efficiency of single-direction turbomachines, as a function of camber and stagger. The blade shape evaluation and optimization show how the blade profile can be modified to address the requirements of a bi-directional turbomachine, enabling an increase in round-trip efficiency of two percentage points compared to a baseline double circular arc configuration.

Engineering↗
DOE OSTI2024

Effect of feed-rod tilting on friction surfacing of steel

During the friction surfacing process, the forge-axial force, rotation rate, and traverse speed of the consumable feed-rod play crucial roles in determining the deposition rate and layer morphology. Although some researchers have studied the enhancement of deposition by introducing a backward tilt relative to the traverse direction, there has been limited investigation into the effects of other tilt orientations. Therefore, this study aims to provide a more comprehensive understanding of feed-rod tilting in friction surfacing. In this investigation, the consumable feed-rod undergoes tilting in four distinct directions: forward, backward, advancing side, and retreating side, each tested at two different tilt angles (1.5° and 3.0°). The results reveal that the feed-rod tilting can influence the deposition dynamics by altering the location and area of the rubbing interface situated between the feed-rod and the substrate. Moreover, the feed-rod tilting can significantly enhance the bond width, deposition rate, and deposition efficiency. The enhancement in deposition efficiency signifies a successful reduction in flash formation. Furthermore, a distinct layered microstructure is evident within each deposition layer, regardless of tilt conditions, indicating the unique deposition process inherent to friction surfacing. Finally, the innovative approach proposed in this study not only offers a straightforward and feasible means to improve deposition rate and efficiency but also expands the potential for constructing more intricate geometries or authentic surfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Superconducting diode effect in two-dimensional topological insulator edges and Josephson junctions

The superconducting diode effect—the dependence of critical current on its direction—can arise from the simultaneous breaking of inversion and time-reversal symmetry in a superconductor and has gained interest for its potential applications in superconducting electronics. In this Letter, we study the effect in a two-dimensional topological insulator (2D TI) in both a uniform geometry as well as in a long Josephson junction. We show that in the presence of Zeeman fields, a circulating edge current enables a large non-reciprocity of the critical current. We find a maximum diode efficiency of 1 for the uniform 2D TI and (2−1)2≈0.17 for the long Josephson junction.

Physics↗
DOE OSTI2020

The Effect Of Ionization Variance On Nuclear-recoil Dark Matter Searches

Direct detection dark matter experiments are increasingly interested in the low-mass dark matter parameter space, but zero-background low-mass searches require event separation between the electron and nuclear recoil bands, which requires a proper understanding of detector energy reconstruction. Previous simulations have shown that we do not entirely understand the ionization efficiency (yield) for electron and nuclear recoils, as the assumption that the distribution for the yield is normally distributed for a true recoil energy is violated. Since the yield distribution may directly affect dark matter low-mass limits, it is crucial we understand how the yield is distributed. A component to understanding the yield distribution is the variance in the number of electron-hole pairs produced or ionization variance. This effect has been studied relatively infrequently as experiments have been interested in large energy deposits (10 - 100 keV) and could accurately separate electron and nuclear recoil events. For electron recoils, the ionization variance is described by a “Fano” factor. For nuclear recoils the effect can be parameterized by an “effective” Fano factor, which has similar definition but a different physical origin. The nuclear recoil “effective” Fano factor is shown to be much larger than the electron-recoil version above around 10 keV deposited energy.

Matheny, Mitchell Douglas↗
DOE OSTI2021

Monolayer 2D semiconducting tellurides for high-mobility electronics

Discovery and design of two-dimensional (2D) materials with suitable band gaps and high carrier mobility are of vital importance for the photonics, optoelectronics, and high-speed electronics. In this work, based on first principles calculations using density functional theory with Perdew-Burke-Ernzerhof and Heyd-Scuseria-Ernzerhoffunctionals, we introduce a family of monolayer isostructural semiconducting tellurides MNTe 4 , with M={Ti,Zr,Hf} and N={Si,Ge}. We find that these compounds have been identified to possess direct band gaps from 1.0 to 1.31 eV, which are well suited for photonics and optoelectronics applications. Additionally, anisotropic in-plane transport behavior is observed, and small electron and hole (0.11–0.15m e ) effective masses are identified along the dominant transport direction. Ultrahigh carrier mobility is predicted for this family of 2D compounds, which host great promise for potential applications in high-speed electronic devices. Furthermore, detailed analysis of electronic structures reveals the origins of the promising properties of this unique class of 2D telluride materials.

2-dimensional systems↗
DOE OSTI2022

Longitudinal double helicity asymmetry $A_{LL}$ from direct photon, jet and charged pion production in polarized $\vec{p}+\vec{p}$ collisions

Understanding the proton spin composition from the quarks and gluons spin polarization and their motion is important to test various kinds of sum rules and nonperturbative properties of hadrons. At the Relativistic Heavy Ion Collider (RHIC), we collide longitudinally polarized proton beams and measure the double helicity asymmetry A_{LL} A L L , which is an important physical quantity for extracting the polarized parton distribution functions (PDFs) of the proton. Direct photon, jet and charged pion production are good channels to probe the gluon spin polarization inside the proton, with the ability to probe also the sign of the gluon spin. Direct photon production is the theoretically ``cleanest’’ channel, with little fragmentation contribution, but limited by statistics. On the other hand, jet and charged pion production have more statistics, but include more hard processes and hadronization effects. I will present the recent measurements of direct photon, jet and charged pion A_{LL} A L L s at PHENIX and show their complementary roles in extracting the gluon spin.

Ji, Zhongling↗
DOE OSTI2025

Computational Prediction of Infrasound Arrival Times and Directions from Stationary and Moving Impulsive Sources

This report addresses the need to predict infrasound signal arrival times and back azimuths at monitoring stations, enabling more focused and efficient searches within recorded waveform data. The primary challenge is estimating expected signal arrival windows for stationary and moving acoustic sources, such as chemical explosions, volcanic eruptions, meteoroids, and spacecraft re-entry events. To address this challenge, a reproducible methodology is described that uses simplified propagation speeds for boundary layer, tropospheric, stratospheric, and thermospheric atmospheric waveguides. While the Python source code itself is not freely available, this document provides detailed, step-by-step instructions, and equations enabling users to replicate and adapt the method independently. The method reliably predicts signal arrival intervals and back azimuths, thereby supporting rapid detection and accurate interpretation of infrasound events. Results demonstrate that this method effectively identifies plausible signal arrival intervals and directions, facilitating faster event detection and more reliable interpretation. This methodology directly supports atmospheric monitoring, planetary defense, and forensic analysis of explosive atmospheric events.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

Colloidal synthesis of ultrathin KFeS 2 and RbFeS 2 magnetic nanowires with non-van der Waals 1D structures

Design of one-dimensional (1D) nanomaterials based on non-van der Waals (non-vdW) 1D chain structures is emerging as a new materials frontier, owing to their strong intrinsic anisotropy and broad compositional diversity. However, achieving ultrathin 1D morphology in such systems remains a significant challenge. In this work, we report the colloidal synthesis of ultrathin KFeS 2 and RbFeS 2 nanowires—representing the first fabrication of ultrathin 1D nanomaterials driven by non-vdW 1D crystal structures. The nanowires exhibit diameters of ∼5 nm and lengths of microns, with anisotropic growth directed by covalent [FeS 2 ] − chains. Magnetic characterization reveals significantly reduced antiferromagnetic transition temperatures and suppressed interchain ferromagnetic interactions, demonstrating pronounced size and morphology effects. Control experiments on structurally related materials indicate that direct nucleation of the 1D phase is essential for achieving the nanowire morphology. These findings establish a new synthetic pathway to an understudied family of non-vdW 1D nanomaterials, enabling exploration of their emergent quantum and magnetic properties.

Sun, Zhaohong [University of Southern California, ↗
DOE OSTI2021

Anomalous ultrafast all-optical Hall effect in gapped graphene

We propose an ultrafast all-optical anomalous Hall effect in two-dimensional (2D) semiconductors of hexagonal symmetry such as gapped graphene (GG), transition metal dichalcogenides (TMDCs), and hexagonal boron nitride (h-BN). To induce such an effect, the material is subjected to a sequence of two strong-field single-optical-cycle pulses: A chiral pump pulse followed within a few femtoseconds by a probe pulse linearly polarized in the armchair direction of the 2D lattice. Due to the effect of topological resonance, the first (pump) pulse induces a large chirality (valley polarization) in the system, while the second pulse generates a femtosecond pulse of the anomalous Hall current. The proposed effect is fundamentally the fastest all-optical anomalous Hall effect possible in nature. It can be applied to ultrafast all-optical storage and processing of information, both classical and quantum.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Anharmonic effects in nuclear recoils from sub-GeV dark matter

Direct detection experiments are looking for nuclear recoils from scattering of sub-GeV dark matter (DM) in crystals, and have thresholds as low as ∼ 10 eV or DM masses of ∼ 100 MeV . Future experiments are aiming for even lower thresholds. At such low energies, the free nuclear recoil prescription breaks down, and the relevant final states are phonons in the crystal. Scattering rates into single as well as multiple phonons have already been computed for a harmonic crystal. However, crystals typically exhibit some anharmonicity, which can significantly impact scattering rates in certain kinematic regimes. In this work, we estimate the impact of anharmonic effects on scattering rates for DM in the mass range ∼ 1 – 10 MeV , where the details of multiphonon production are most important. Using a simple model of a nucleus in a bound potential, we find that anharmonicity can modify the scattering rates by up to two orders of magnitude for DM masses of O ( MeV ) . However, such effects are primarily present at high energies where the rates are suppressed, and thus only relevant for very large DM cross sections. We show that anharmonic effects are negligible for masses larger than ∼ 10 MeV . Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2024

Progress in development of characterization capabilities to evaluate candidate materials for direct air capture applications

As part of U.S. national efforts to combat the detrimental effect of global climate change, the National Institute of Standards and Technology (NIST) was recently tasked to support efforts in direct air capture (DAC) of carbon dioxide research and deployment. In order to develop test procedures, materials, and documentary standards, key characterization methods relevant to DAC materials have been investigated and used to identify desirable properties for a potential Standard Reference Material (SRM). Select amine-supported materials that previously showed potential for DAC applications have been characterized using commonly available laboratory methods. Further insights into the adsorption characteristics have been gained from developing and applying more specialized characterization tools ideal for probing low concentrations of carbon dioxide. A broad suite of capabilities that examine relevant properties under appropriate conditions gives the most profound insights into a material's specific performance. We advocate for even more specialized capabilities to be developed and standardized to quantitatively monitor the interactions of CO 2 with molecular species in complex and often disordered systems to advance DAC and support carbon dioxide reduction (CDR) in general.

carbon dioxide↗
DOE OSTI2021

Additive manufacturing of cobalt-based alloy on tool steel by directed energy deposition

Cladding hard-surfacing alloys on tool steel is an effective approach to enhance the surface properties of tool steel. In this study, a Co-based alloy was deposited on tool steel by Directed Energy Deposition (DED) following a three-factor three-level design of experiment matrix with varied laser power, scan speed, and powder flow rate. The microstructure of the deposits was characterized using scanning electron microscopy (SEM). The residual stress on the surface of the samples was measured by the X-ray diffraction (XRD) sin2? technique. The parameters that produced promising deposits were used to fabricate samples for tensile test, four-point bending test, Charpy impact test, and hardness measurement. Our result reveals that the processing parameters have a significant role in the residual stress of the coatings. Residual stress reduces with the increase of laser energy density. Cracks were found at samples with energy density below a threshold. Tensile testing of the coating/substrate combined structure reveals fracture at the coatings with an ultimate tensile strength of 633.9 ± 54.7 MPa. The bi-material interface survived the tensile test, indicating a strong interfacial bond. The four-point bending test of coating/substrate laminates shows an ultimate flexure strength of 860.6 ± 36.9 MPa. Cracks initiated from the coatings ignored the interface and penetrated the substrate, suggesting a solid bi-material bond. Charpy impact test shows the absorbed energy of coating/substrate laminates is more than doubled that of the substrate.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Nuclear Reaction Data Evaluations for Nuclear Applications Physics and modeling [Slides]

This presentation provides an evaluation workflow scheme for the project. It also discusses nuclear data libraries, including an overview of worldwide nuclear data libraries and current funding agencies. The presentation also discusses the theoretical framework commonly used in the evaluated work, including the R-matrix theory (≈ up to a few keVs for heavy nuclei) as well as pre-equilibrium (PE) and Hauser-Feshbach (HF) theory (⪆1 MeV for medium/heavy nuclei). Inclusion of experimental effects are also discussed. Examples of evaluated work, including theory, experiments, and applications are discussed, specifically n+ 28,29,30 Si evaluation (direct capture component), n+ 53 Cr evaluation (strong multiple scattering effects), n+ 239 Pu(n,γf) reaction (fluctuations in neutron multiplicities), and α+ 17,18 O evaluations (emerging neutron spectra).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

A unified realization of electrical quantities from the quantum International System of Units

In the revised International System of Units (SI), the ohm and the volt are realized from the von Klitzing constant and the Josephson constant, and a practical realization of the ampere is possible by applying Ohm’s law directly to the quantum Hall and Josephson effects. As a result, it is possible to create an instrument capable of realizing all three primary electrical units, but the development of such a system remains challenging. Here, in this study, we report a unified realization of the volt, ohm and ampere by integrating a quantum anomalous Hall resistor (QAHR) and a programmable Josephson voltage standard (PJVS) in a single cryostat. Our system has a quantum voltage output that ranges from 0.24 mV to 6.5 mV with combined relative uncertainties down to 3 μV V −1 . The QAHR provides a realization of the ohm at zero magnetic field with uncertainties near 1 μΩ Ω −1 . We use the QAHR to convert a longitudinal current to a quantized Hall voltage and then directly compare that against the PJVS to realize the ampere. We determine currents in the range of 9.33–252 nA, and our lowest uncertainty is 4.3 μA A −1 at 83.9 nA. For other current values, a systematic error that ranges from −10 μA A −1 to −30 μA A −1 is present due to the imperfect isolation of the PJVS microwave bias.

Quantum metrology↗