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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

A New Member of the Milky Way’s Family Tree: Characterizing the Pontus Merger of Our Galaxy

We study the Pontus structure—a recently discovered merger that brought in ~7 globular clusters in the course of the hierarchical buildup of the Milky Way’s halo. Here, we analyze the stellar population of Pontus and examine (1) its phase-space distribution using the ESA/Gaia data set, (2) its metallicity and chemical abundances (i.e., [Fe/H], [ α /Fe], [Mg/Fe], and [Al/Fe]) using the spectroscopic catalog of APOGEE DR17, and (3) the color–magnitude diagram that shows interesting features, including a possibly double horizontal branch and a small population of blue stragglers. In sum, the Pontus stars show some unique properties that suggest they likely originated from the merging of an independent satellite galaxy; however, future analysis will shed more light on the true nature of this structure. This chemodynamical analysis of Pontus stars is another step forward in our bigger quest to characterize all the merging events of our Milky Way.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Improving luminescence response in ZnGeN 2 /GaN superlattices: defect reduction through composition control

Abstract Color-mixed (cm) light-emitting diodes (LEDs) are theoretically the most efficient white light emitters, projected to improve white light luminous efficacy by 34% compared to incumbent phosphor converted LEDs. Since white light technology is pervasive and essential, small improvements in LED technology can result in energy savings. However, cm-LEDs are not yet realized due to poor efficacy in green and amber emitting materials, a spectral region colloquially referred to as the Green Gap. ZnGeN 2 is nearly isostructural and closely lattice-matched to GaN and can be heteroepitaxially integrated with existing GaN devices; ZnGeN 2 /GaN hybrid structures are theorized to emit green (~530 nn) light with a spontaneous emission rate 4.6–4.9 times higher than traditional InGaN LEDs when incorporated into III-N LED structures. In this report we demonstrate the molecular beam epitaxy (MBE) growth of GaN and ZnGeN 2 superlattices, an important step towards realizing multiple quantum well structures required for efficient LEDs. Elemental analysis, including atom probe tomography, shows that Ga and Ge are observed in both ZnGeN 2 and GaN layers, degrading the structural uniformity. The lack of elemental abruptness also leads to increased defect luminescence and reabsorption of band edge luminescence. The source of unintentional Ga distributed throughout the ZnGeN 2 layers was identified as excess flux escaping from around the closed MBE shutter. The source of unintentional Ge, which tended to incorporate as a single delta-doped layer in GaN, was identified as Ge riding along the cyclical metal-rich Ga adlayer used for high quality GaN, incorporating during subsequent nitrogen-rich growth step. Modifying the growth strategy results in improved structural quality, elemental abruptness, and luminescence response. This realization of structurally and elementally abrupt interfaces demonstrates the potential of heteroepitaxially integrated binary and ternary nitrides for energy-relevant devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Analysis of the time-of-flight neutron scattering cross-section data for light water measured at the SEQUOIA spectrometer, Spallation Neutron Source (SNS)

Thermal neutron scattering cross-section data for light water available in the major nuclear data libraries observes significant differences especially at reactor operating temperatures. During the past few years there has been a renewed interest in reviewing the existing thermal scattering models and generating more accurate and reliable thermal scattering cross sections using existing experimental data and in some cases based on Molecular Dynamics (MD) simulations. There is a need for performing new time-of-flight experiments at high temperatures and pressures, to have a better understanding of the physics involved in the scattering process that could help improve the existing TSL data.Lack of experimental thermal scattering data for light water at high temperatures led to a new measurement campaign within the INSIDER project at the Institut de radioprotection et de sûreté nucléaire (IRSN). Double differential scattering cross section for light water have been measured at the SEQUOIA spectrometer based at the Spallation Neutron Source (SNS), Oak Ridge National Laboratory, United States. Several measurements have been carried out at different temperatures and pressures corresponding to liquid light water. Measurements at five different incident neutron energies Ei (8, 60, 160, 280 and 800 meV) have been carried out to help exploring different regions of the frequency spectrum. This paper presents the analysis of the dynamic structure factor and the derived frequency spectrum of light water. The analysis of the experimental data would provide one with better confidence, the behavior of thermal scattering cross sections for light water at high temperatures, knowledge of which is very important for the design of novel reactors as well as existing pressurized water reactors.

Jaiswal, V↗
DOE OSTI2024

Light scalars at the cosmological collider

We study the self-energies of weakly interacting scalar fields in de Sitter space with one field much lighter than the Hubble scale. We argue that self-energies drastically simplify in this light limit. We illustrate this in theories with two scalar fields, one heavy and one light, interacting with one another through either cubic or quartic interactions. To regulate infrared divergences, we compute these self-energies in Euclidean de Sitter space and then carefully analytically continue to Lorentzian signature. In particular, we do this for the most general renormalizable theory of two scalar fields with even interactions to leading order in the coupling and the mass of the light field. These self-energies are determined by de Sitter sunset diagrams, whose analytic structure and UV divergences we derive. Even at very weak couplings, the light field can substantially change how the heavy field propagates over long distances. The light field’s existence may then be inferred from how it modifies the heavy field’s oscillatory contribution to the primordial bispectrum in the squeezed limit, i.e. its cosmological collider signal.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

The protoplanetary disc around HD 169142: circumstellar or circumbinary?

ABSTRACT Stellar binaries represent a substantial fraction of stellar systems, especially among young stellar objects. Accordingly, binaries play an important role in setting the architecture of a large number of protoplanetary discs. Binaries in coplanar and polar orientations with respect to the circumbinary disc are stable configurations and could induce non-axisymmetric structures in the dust and gas distributions. In this work, we suggest that the structures shown in the central region of the protoplanetary disc HD 169142 are produced by the presence of an inner stellar binary and a circumbinary (P-type) planet. We find that a companion with a mass ratio of 0.1, semimajor axis of 9.9 au, eccentricity of 0.2, and inclination of 90°, together with a 2 MJ coplanar planet on a circular orbit at 45 au reproduce the structures at the innermost ring observed at 1.3 mm and the shape of spiral features in scattered light observations. The model predicts changes in the disc’s dust structure, and star’s astrometric parameters, which would allow testing its veracity by monitoring this system over the next 20 yr.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Hydrogen solubility in FeSi alloy phases at high pressures and temperatures

Abstract Light elements alloying with metallic Fe can change the properties and therefore play a key role in the structure and dynamics of planetary cores. Hydrogen and silicon are possible light elements in the rocky planets’ cores. However, hydrogen storage in Fe-Si alloy systems remains unclear at high pressures and high temperatures because of experimental difficulties. Taking advantage of pulsed laser heating combined with high-energy synchrotron X-ray diffraction, we studied reactions between FeSi and H in laser-heated diamond-anvil cells (LHDACs) up to 61.9 GPa and 3500 K. We found that under H-saturated conditions the amount of H alloying with FeSi (0.3 and <0.1 wt% for the B20 and B2 structures, respectively) is much smaller than that in pure Fe metal (>1.8 wt%). Our experiments also suggest that H remains in the crystal structure of FeSi alloy when recovered to 1 bar. Further density functional theory (DFT) calculations indicate that the low-H solubility likely results from the highly distorted interstitial sites in the B20 and B2 structures, which are not favorable for H incorporation. The recovery of H in the B20 FeSi crystal structure at ambient conditions could open up possibilities to understand geochemical behaviors of H during core formation in future experiments. The low-H content in FeSi alloys suggests that if a planetary core is Si-rich, Si can limit the ingassing of H into the Fe-rich core.

Geochemistry & Geophysics↗
DOE OSTI2025

Structural Diversity and Tunable Emission in Hybrid Organic–Inorganic Copper(I) Bromides

Recently, hybrid organic−inorganic copper(I) metal halides have attracted global attention due to their intriguing optical properties and low-cost solution processability. In this work, we report three hybrid organic−inorganic copper(I) bromides, [TMPA] 2 [Cu 2 Br 4 ], [TMPA] 4 [Cu 6 Br 10 ], and [TMPA] 2 [Cu 4 Br 6 ], synthesized through a slow evaporation method using trimethylphenylammonium (TMPA + ) as the organic cation. By precise control of the CuBr and TMPABr precursors, different copper halide [Cu 2 Br 4 ] 2− , [Cu 6 Br 10 ] 4− , and [Cu 4 Br 6 ] 2− structural units can be obtained. [TMPA] 2 [Cu 2 Br 4 ], [TMPA] 4 [Cu 6 Br 10 ], and [TMPA] 2 [Cu 4 Br 6 ] demonstrate distinct blue, orange, and greenish-yellow light emission, respectively. The first two compounds have zero-dimensional (0D) crystal structures in centrosymmetric triclinic space group P-1 and monoclinic space group P2 1 /n. In contrast, [TMPA] 2 [Cu 4 Br 6 ] features a unique one-dimensional (1D) structure and crystallizes in the centrosymmetric monoclinic space group P2 1 /c. Consequently, the observed greenish-yellow emission of [TMPA] 2 [Cu 4 Br 6 ] is also unique, in contrast to the typical orange-red emission of 0D [Cu 4 Br 6 ]-based compounds. This work provides insights into the design of copper halide light emitters and emphasizes the influence of structural dimensionality on photoluminescence. The tunable optical properties suggest the potential of these materials for multicolor photopatterning, information encryption, and anticounterfeiting applications.

Anions↗
DOE OSTI2022

Ligand Control of Structural Diversity in Luminescent Hybrid Copper(I) Iodides

Copper(I) iodide hybrids are of interest for next-generation lighting technologies because of their efficient luminescence in the absence of rare-earth elements. Here, we report 10 structurally diverse hybrid copper(I) iodides that emit in the green–red region with quantum yields reaching 67%. The compounds display a diversity of structures including ones with one-dimensional (1D) Cu–1 chains, Cu 2 I 2 rhomboid dimers, and structures with two different arrangements of Cu 4 I 4 tetramers. The compounds with Cu 2 I 2 rhomboid dimers or Cu 4 I 4 cubane tetramers have higher photoluminescence quantum yields than those with Cu–I 1D chains and octahedral Cu 4 I 4 tetramers, owing to the optimal degree of condensation of the inorganic motifs, which suppresses nonradiative processes. Electronic structure calculations on these compounds point out the critical influence of the inorganic motif and organic ligand on the nature of the band gaps and thus the excitation characteristics. Temperature-dependent photoluminescence spectra are presented to better understand the nature of luminescence in compounds with different inorganic motifs. Here. the emerging understanding of composition–structure–property correlations in this family provides inspiration for the rational design of hybrid phosphors for general lighting applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Influence of pump laser fluence on ultrafast myoglobin structural dynamics

High-intensity femtosecond pulses from an X-ray free-electron laser enable pump–probe experiments for the investigation of electronic and nuclear changes during light-induced reactions. On timescales ranging from femtoseconds to milliseconds and for a variety of biological systems, time-resolved serial femtosecond crystallography (TR-SFX) has provided detailed structural data for light-induced isomerization, breakage or formation of chemical bonds and electron transfer. However, all ultrafast TR-SFX studies to date have employed such high pump laser energies that nominally several photons were absorbed per chromophore. As multiphoton absorption may force the protein response into non-physiological pathways, it is of great concern whether this experimental approach allows valid conclusions to be drawn vis-à-vis biologically relevant single-photon-induced reactions. Here we describe ultrafast pump–probe SFX experiments on the photodissociation of carboxymyoglobin, showing that different pump laser fluences yield markedly different results. In particular, the dynamics of structural changes and observed indicators of the mechanistically important coherent oscillations of the Fe–CO bond distance (predicted by recent quantum wavepacket dynamics) are seen to depend strongly on pump laser energy, in line with quantum chemical analysis. Our results confirm both the feasibility and necessity of performing ultrafast TR-SFX pump–probe experiments in the linear photoexcitation regime. We consider this to be a starting point for reassessing both the design and the interpretation of ultrafast TR-SFX pump–probe experiments such that mechanistically relevant insight emerges.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Curvilinear Magnonic Crystal Based on 3D Hierarchical Nanotemplates

Curvilinear magnetic nanostructures enable control of magnetization dynamics through geometry-induced anisotropy and chiral interactions, as well as magnetic field modulation. In this work, we report a curvilinear magnonic crystal based on large-area square arrays of truncated nanospikes fabricated by conformal coating of 3D hierarchical templates with permalloy thin films. Brillouin light scattering spectroscopy reveals an anisotropic band structure with multiple dispersive and folded Bloch-type dispersive spin-wave modes as well as nondispersive modes exhibiting direction-dependent frequency shifts and intensity asymmetries along lattice principal axes. Finite element micromagnetic simulations indicate that curvature-induced variations of the demagnetizing field govern the magnonic response, enabling the identification of modes propagating in nanochannels and others localized on nanospike apexes or along the ridges connecting adjacent nanospikes. The combination of geometric curvature and optical probing asymmetry produces directional dependence of magnonic bands, establishing 3D hierarchical templates as a versatile platform for curvature-engineered magnonics.

3D hierarchical templates↗
DOE OSTI2023

Electronic and Thermal Properties of the Cation Substitution-Derived Quaternary Chalcogenide CuInSnSe 4

Quaternary chalcogenides continue to be of interest for a variety of technological applications, with physical properties stemming from their structural complexity and stoichiometric variation. In certain structure types, partial vacancies on specific lattice positions present an opportunity to investigate electrical and thermal properties in light of these lattice defects. In this work, we investigated the structural, thermal, and electronic properties of CuInSnSe 4 , a material that belongs to a relatively unexplored class of quaternary chalcogenides with a defect adamantine crystal structure. First-principles calculations together with experimental measurements revealed a chalcopyrite-like structure with inherent vacancies and characteristic s–p and p–d orbital hybridizations in the electronic structure of the material. Cation disorder and lattice anharmonicity result in very low thermal conductivity with values significantly lower than those for related compositions. In conclusion, this work reveals the fundamental physical properties of a previously uninvestigated quaternary chalcogenide and may aid investigations of similar as well as other quaternary chalcogenide compositions.

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

Atomic motifs govern the decoration of grain boundaries by interstitial solutes

Abstract Grain boundaries, the two-dimensional defects between differently oriented crystals, tend to preferentially attract solutes for segregation. Solute segregation has a significant effect on the mechanical and transport properties of materials. At the atomic level, however, the interplay of structure and composition of grain boundaries remains elusive, especially with respect to light interstitial solutes like B and C. Here, we use Fe alloyed with B and C to exploit the strong interdependence of interface structure and chemistry via charge-density imaging and atom probe tomography methods. Direct imaging and quantifying of light interstitial solutes at grain boundaries provide insight into decoration tendencies governed by atomic motifs. We find that even a change in the inclination of the grain boundary plane with identical misorientation impacts grain boundary composition and atomic arrangement. Thus, it is the smallest structural hierarchical level, the atomic motifs, that controls the most important chemical properties of the grain boundaries. This insight not only closes a missing link between the structure and chemical composition of such defects but also enables the targeted design and passivation of the chemical state of grain boundaries to free them from their role as entry gates for corrosion, hydrogen embrittlement, or mechanical failure.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Hydrophilic, light active coating for membranes

A porous membrane provides enhanced filtration of pollutants and particles by coating the membrane with conformal thin films of doped titanium dioxide via atomic layer deposition or, alternatively, sequential infiltration synthesis. The membrane can either be organic or inorganic, and the doping of the membrane, usually with nitrogen, is an important feature that shifts the optical absorption of the TiO2 from the UV range into the visible-light range. This enables the use of lower energy light, including sunlight, to activate the photocatalytic function of the film. The coating described in the present invention is compatible with virtually any porous membrane and allows for precise tuning of the pore size with molecular precision. The present invention presents a new coating process and chemical structure that provides catalytic activity, strongly enhanced by light, to both mitigate fouling and break down various organic pollutants in the process stream.

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

Unique optical excitations in topological insulators (Final Technical Report)

The overall objective of this research is to understand how light interacts with topological insulator (TI) films and layered structures. Unlike normal materials, the electrons in TI films are trapped at the top and bottom surfaces of the film. These electrons have unusual properties, including low mass and high velocity. Light shining on these trapped electrons will excite electron density waves, called plasmons, which inherit the unusual properties of the electrons. This project aims to understand how these plasmons interact with each other and how the plasmon properties change as the film dimensions change. By controlling the physical properties of the films, the optical response of the film can also be controlled. In addition to single TI films, the project will also investigate the properties of stacks of TI films layered with normal insulating films. Stacking these materials results in multiple layers of trapped electrons whose plasmons can interact in ever more complex ways. After these interactions are understood, we can begin to engineer complex TI structures to obtain designer optical phenomena in the far-infrared and THz, wavelength ranges of interest for environmental monitoring and chemical sensing. This research directly addresses DOE Grand Challenges, including understanding how properties of matter emerge from complex electronic correlations and learning how to control these properties as well as the mission of the Basic Energy Sciences program to understand and control matter at the electronic/atomic level.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Light-Driven Expansion of Spiropyran Hydrogels

The incorporation of molecular switches in organic structures is of great interest in the chemical design of stimuli-responsive materials that mimic the complex functions of living systems. Merocyanine dyes that convert to spiropyran moieties upon exposure to visible light have been extensively studied as they can be incorporated in hydrated covalent networks that will expel water when this conversion occurs and induce a volumetric shrinkage. We report here on a sulfonatebased water soluble photoswitch that in contrast to the well-known system triggers a volumetric expansion in hydrogels upon exposure to photons. Contraction is in turn observed under dark conditions in a highly reversible manner. The novel behavior of the photoswitch incorporated in the covalent network was also predicted by coarse grain simulations of the system’s chemical structure. Using pH control and polymeric structures that differ in lower critical solution temperature we were able to develop hydrogels with highly tunable volumetric expansion. Furthermore, the novel molecular function of the systems developed here led to materials with the negative phototaxis observed in plants, and can expand the potential use of hydrogels as sensors, soft robots, and actuators.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

3D Bacterial flagella as both synthetic biotemplates and ultrathin spacers for enhanced inter-particle coupling and solar energy harvesting

Linear light-absorbing nanomaterials are ideal for film-based solar harvesting applications as they form porous structures that can maximize the absorption and minimize the reflection of the solar light. Conventional 1D nanochains of plasmonic nanoparticle assemblies can achieve significantly broadened optical absorption through surface plasmon coupling, but their optical bands are still not broad enough to absorb through the solar spectrum and thus are not efficient solar absorbers. Here we discovered first by simulation that 3D structured nanochains of plasmonic nanoparticles presented a remarkably increased optical broadening effect and much longer redshift of the optical peaks due to the enhanced inter-particle coupling effect. Then we fabricated 3D nanochains by assembling gold nanoparticles (AuNPs) around 14 nm ultrathin bionanofibers, the bacterial flagella. Additionally, the ultrathin biotemplates enabled the 3D arrangement of 50 nm AuNPs along the nanofiber with a very small inter-particle gap, allowing the strong coupling of surface plasmons in a 3D manner. Consistent with the theoretical prediction, the 3D nanochains, when assembled into films, could effectively convert nearly the full spectrum of solar energy into heat, which was further efficiently converted into electricity through a thermoelectric generation unit. Our work represents a nanobiomaterial approach to highly efficient solar thermal power generation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unraveling the Nature of Lasing Emission from Hybrid Silicon Nitride and Colloidal Nanocrystal Photonic Crystals with Low Refractive Index Contrast

Silicon nitride is used for its low optical loss and high thermal stability, making it a suitable platform for visible-light applications in integrated photonic devices. However, its application has been limited due to inefficient light emission, a problem addressed by integrating various types of light emitters onto the platform. In particular, the integration of solution-processable colloidal nanocrystals (NCs) as optical gain materials onto the silicon nitride platform is a promising route but requires a more solid theoretical footing. By leveraging 2D surface-emitting photonic crystal structures combined with NCs, we effectively confine and manipulate light to achieve lasing from green to red. Building on this, we model the light–matter interactions of the low index contrast NC/nitride platform, validated by extensive experimental validations through Fourier imaging techniques, revealing the full photonic band structure and showing clear mode congestion. Finally, these comprehensive studies confirm the potential of hybrid NC-based structures for fully integrated on-chip laser applications and indicate routes for further improvement.

BIC Lasing↗
DOE OSTI2023

A first test of CUPID prototypal light detectors with NTD-Ge sensors in a pulse-tube cryostat

CUPID is a next-generation bolometric experiment aiming at searching for neutrinoless double-beta decay with ~250 kg of isotopic mass of 100 Mo. It will operate at ~10 mK in a cryostat currently hosting a similar-scale bolometric array for the CUORE experiment at the Gran Sasso National Laboratory (Italy). CUPID will be based on large-volume scintillating bolometers consisting of 100 Mo-enriched Li 2 MoO 4 crystals, facing thin Ge-wafer-based bolometric light detectors. In the CUPID design, the detector structure is novel and needs to be validated. In particular, the CUORE cryostat presents a high level of mechanical vibrations due to the use of pulse tubes and the effect of vibrations on the detector performance must be investigated. In this paper we report the first test of the CUPID-design bolometric light detectors with NTD-Ge sensors in a dilution refrigerator equipped with a pulse tube in an above-ground lab. Light detectors are characterized in terms of sensitivity, energy resolution, pulse time constants, and noise power spectrum. Despite the challenging noisy environment due to pulse-tube-induced vibrations, we demonstrate that all the four tested light detectors comply with the CUPID goal in terms of intrinsic energy resolution of 100 eV RMS baseline noise. Indeed, we have measured 70–90 eV RMS for the four devices, which show an excellent reproducibility. We have also obtained high energy resolutions at the 356 keV line from a 133 Ba source, as good as Ge semiconductor γ detectors in this energy range.

47 OTHER INSTRUMENTATION↗