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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Development of a large-mass, low-threshold detector system with simultaneous measurements of athermal phonons and scintillation light

For this work, we have combined two low-threshold detector technologies to develop a large-mass, low-threshold detector system that simultaneously measures the athermal phonons in a sapphire detector while an adjacent silicon high-voltage detector detects the scintillation light from the sapphire detector. This detector system could provide event-by-event discrimination between electron and nuclear events due to the difference in their scintillation light yield. While such systems with simultaneous phonon and light detection have been demonstrated earlier with smaller detectors, our system is designed to provide a large detector mass with high amplification for the limited scintillation light. Future work will focus on at least an order of magnitude improvement in the light collection efficiency by having a highly reflective detector housing and custom phonon mask design to maximize light collection by the silicon high-voltage detector.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Patterned, Low-Temperature Growth of Transition Metal Dichalcogenides for Low Resistance Raised Contacts

Transition metal dichalcogenide (TMD) monolayers are promising channel materials for next-generation electronic devices. A challenge is the high contact resistance between monolayer TMDs and metal contacts, especially for holes. Here, in this regard, raised source/drain contacts are promising. However, the direct, patterned growth of raised contacts at CMOS-compatible temperatures remains largely unresolved. We present plasma-free selenization and sulfurization of metal oxides at substrate temperatures down to 400 °C, compatible with back-end-of-line thermal budgets. To achieve growth at such temperatures, gas-phase chalcogen precursors are first thermally activated at 950 °C. Films grown on single-crystal monolayer TMDs exhibit high crystal quality, as confirmed by transmission electron microscopy. Raised contacts on WSe 2 monolayers fabricated using this approach yield a low hole contact resistance of 0.3 kΩ·μm after chemical doping. This process is shown to be applicable to growing various TMDs, including WS 2 , MoSe 2 , MoS 2 , PtSe 2 , and NbS 2 .

contact engineering↗
DOE OSTI2025

Photochemical Ligand-Based CO 2 Reduction Mediated by Ruthenium Formyl Species

Here, a new, ligand-based strategy for CO 2 reduction to formate has been demonstrated. This approach relies on the photochemical generation of a coordinatively saturated transient ruthenium metalloformyl species, Ru-CHO, capable of reducing CO 2 to free formate directly. Under this paradigm, a highly reactive radical cation which is capable of facile formal hydrogen atom transfer (HAT) is generated via reductive quenching of an excited-state photosensitizer. Sequential electron transfer (ET) and HAT steps to a ruthenium carbonyl complex subsequently yield the Ru-CHO species, which upon further reduction undergoes fast hydride transfer to CO 2 , producing free formate. High formate selectivity (up to 98%) and impressive catalytic performance (TON ~5300; TOF ~0.1 s -1 ) was observed. Detailed mechanistic studies revealed that the overall process is highly sensitive to the identity of the radical cation, with divergent reactivity observed when HAT thermodynamics are altered. These findings provide new insights into ligand-based hydride transfer mechanisms and establish a foundation for the rational design of selective CO 2 reduction catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Hardening in Au-Ag nanoboxes from stacking fault-dislocation interactions

Porous, nano-architected metals with dimensions down to ~10 nm are predicted to have extraordinarily high strength and stiffness per weight, but have been challenging to fabricate and test experimentally. Here, we use colloidal synthesis to make ~140 nm length and ~15 nm wall thickness hollow Au-Ag nanoboxes with smooth and rough surfaces. In situ scanning electron microscope and transmission electron microscope testing of the smooth and rough nanoboxes show them to yield at 130 ± 45 MPa and 96 ± 31 MPa respectively, with significant strain hardening. A higher strain hardening rate is seen in rough nanoboxes than smooth nanoboxes. Finite element modeling is used to show that the structure of the nanoboxes is not responsible for the hardening behavior suggesting that material mechanisms are the source of observed hardening. Molecular dynamics simulations indicate that hardening is a result of interactions between dislocations and the associated increase in dislocation density.

42 ENGINEERING↗
DOE OSTI2020

Singlet fission in core-linked terrylenediimide dimers

We have studied two regioisomeric terrylenediimide (TDI) dimers in which the 1-positions of two TDIs are linked via 1,3- or 1,4-phenylene spacers, mTDI 2 and pTDI, respectively. The nature and the dynamics of the multiexciton state are tuned by altering the through-bond electronic couplings in the ground and excited states and by changing the solvent environment. Our results show that controlling the electronic coupling between the two chromophores by an appropriate choice of linker can result in independent triplet state formation, even though the initial correlated triplet pair state is confined to a dimer. Moreover, even in polar solvents, if the electronic coupling is strong, the correlated triplet pair state is observed prior to symmetry-breaking charge separation. These results point out the close relationship between the singlet, correlated triplet pair, and charge transfer states in molecular dimers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Spectral and polarization based imaging in deep-ultraviolet excited photoelectron microscopy

Using photoelectron emission microscopy, nanoscale spectral imaging of atomically thin MoS2 buried between Al2O3 and SiO2 is achieved by monitoring the wavelength and polarization dependence of the photoelectron signal excited by deep-ultraviolet light. Although photons induce the photoemission, images can exhibit resolutions below the photon wavelength as electrons sense the response. To validate this concept, the dependence of photoemission yield on the wavelength and polarization of the exciting light was first measured and then compared to simulations of the optical response quantified with classical optical theory. A close correlation between experiment and theory indicates that photoemission probes the optical interaction of UV-light with the material stack directly. The utility of this probe is then demonstrated when both the spectral and polarization dependence of photoemission observe spatial variation consistent with grains and defects in buried MoS2. Taken together, these new modalities of photoelectron microscopy allow mapping of optical property variation at length scales unobtainable with conventional light-based microscopy.

Beechem, Thomas E. (ORCID:0000000275360719)↗
DOE OSTI2025

First JSNS 2 measurement of the electron neutrino flux using the 12 C⁡(𝜈 𝑒 ,𝑒 − )⁢ 12 N g.s. reaction

JSNS2 (J-PARC Sterile Neutrino Search at J-PARC Spallation Neutron Source) is an experiment searching for sterile neutrinos through the observation of ν¯μ→ν¯e appearance oscillations, using neutrinos produced by muon decay-at-rest. A key aspect of the experiment involves accurately understanding the neutrino flux and the quantities of pions and muons, which are progenitors of (anti)neutrinos, given that their production rates have yet to be measured. We present the first electron-neutrino flux measurement using C12(νe,e−)12Ng.s. reaction in JSNS2, yielding a flux of (6.7±1.6(stat)±1.7(syst))×10−9 cm−2 proton−1 at the JSNS2 detector location, located at 24 meters distance from the mercury target. This flux measurement is consistent with predictions from simulations based on hadron models.

Particle decays↗
DOE OSTI2025

SULI Intern Final Report: Computationally Investigating Hydrogen Thermo-Diffusion in Yttrium Hydride Using Multiscale Methods

The renaissance of nuclear energy has arrived, heralding an age of abundant inexpensive clean energy, and renewed space exploration. In nuclear-powered spacecraft and microreactors, safety and size are of utmost importance. Yttrium Hydride (YHx) is being researched for its utility as a neutron moderator in nuclear reactors; the hydrogen in YHx slows down neutrons, enabling a continuous nuclear reaction in the reactor. This has the benefit of allowing reactors to be more safe, compact, and efficient. The goal of this effort is to computationally predict the coefficient of temperature-dependent hydrogen diffusion within YHx, the Soret coefficient. This parameter is essential for determining the safe operating modes of YHx moderators. Zirconium Hydride (ZrHx) is used in the Training, Research, Isotopes, General Atomics (TRIGA) reactor, is the reference material for these calculations. In this work, nanoscale atomic modeling in the Vienna Ab initio Simulation Package (VASP) is combined with the mesoscale finite element phase-field module in the Multiphysics Object-Oriented Simulation Environment (MOOSE); this culminates in a new multiscale computational method to simulate Soret diffusion of hydrogen in YHx. This data is useful for predicting experimental outcomes. This workflow involves convergence testing followed by static, Nudged Elastic Band (NEB), Quasi-Harmonic Approximation (QHA), and Molecular Dynamics (MD) calculations - linked with phase field simulation. NEB simulates hydrogen migration, while QHA and MD predict temperature-dependent properties. The static calculations align with literature, and preliminary NEB and QHA calculations yield accurate results. Once the atomic calculations are complete, we will incorporate Electron Backscatter Diffraction (EBSD) images and VASP-generated parameters into the phase field module to simulate intra- and intergranular transport of hydrogen in ZrHx and YHx. Future research will extend our approach to fuel-moderator materials systems such as Uranium-Yttrium Hydride (U-YHx). This work contributes to the development of advanced nuclear energy solutions for space travel.

36 - MATERIALS SCIENCE↗
DOE OSTI2022

The Synchrotron Low-energy Spectrum Arising from the Cooling of Electrons in Gamma-Ray Bursts

This work is a continuation of a previous effort (Panaitescu) to study the cooling of relativistic electrons through radiation (synchrotron and self-Compton) emission and adiabatic losses, with application to the spectra and light curves of the synchrotron gamma-ray burst (GRB) produced by such cooling electrons. Here, we derive the low-energy slope β LE of a GRB pulse-integrated spectrum and quantify the implications of the measured distribution of β LE . Radiative processes that produce soft integrated spectra can accommodate the harder slopes measured by CGRO/BATSE and Fermi/GBM only if the magnetic field lifetime t B is shorter than the time during which the typical GRB electrons cool to radiate below 1–10 keV, which is less than (at most) 10 radiative cooling timescales t rad of the typical GRB electron. In this case, there is a one-to-one correspondence between t B and β LE . To account for low-energy slopes β LE > -3/4, the adiabatic electron-cooling requires a similar restriction on t B . In this case, the diversity of slopes arises mostly from how the electron-injection rate varies with time (temporal power-law injection rates yield power-law low-energy GRB spectra) and not from the magnetic field timescale.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Irradiation-assisted Stress Corrosion Cracking of PWRirradiated Type 347 Stainless Steel (NSUF CINR 19-16567)

This document serves as the final report for NSUF Project 19-16567 (Reference 1) and its supporting contracts (References 2 and 3). It documents completion of testing of specimens fabricated as previously described in Reference 4. At a high level, the purpose of the testing is to generate data to support continued operation of light water reactors (LWR) and provide further understanding of irradiation-assisted stress corrosion crack (IASCC) initiation in baffle-former bolt materials. Baffle-former bolts that had been extracted from commercial pressurized water reactors (PWRs) were machined into miniature 4-point bend specimens and TEM samples at the Westinghouse Churchill Site hot cell facility. These samples were then shipped to the University of Michigan to undergo IASCC initiation testing in simulated PWR primary coolant containing either LiOH or KOH additions. Overall, 15 samples were tested, 8 in water with KOH additions and 7 in water with LiOH additions, until indications of cracking were observed. Crack initiation stress was similar in both water environments at 50-60% of the irradiated yield stress. Post-test examination of the cracking sites, including scanning electron microscopy and transmission electron microscopy, demonstrated that the crack initiation mechanism and crack initiation rates were similar between the two different water chemistries. A grain boundary oxidation and oxide fracture mechanism was observed to be responsible for crack initiation.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Amidinate Supporting Ligands Influence Molecularity in Formation of Uranium Nitrides

Uranium nitride complexes are attractive targets for chemists as molecular models for the bonding, reactivity, and magnetic properties of next-generation nuclear fuels, but these molecules are uncommon and can be difficult to isolate due to their high reactivity. Here, we describe the synthesis of three new multinuclear uranium nitride complexes, [U(BCMA) 2 ] 2 (μ-N)(μ-κ 1 :κ 1 -BCMA) (7), [(U(BIMA) 2 ) 2 (μ-N)(μ-N i Pr)(K 2 (μ-η 3 :η 3 -CH 2 CHN i Pr)] 2 (8), and [U(BIMA) 2 ] 2 (μ-N)(μ-κ 1 :κ 1 -BIMA) (9) (BCMA = N,N-bis(cyclohexyl)methylamidinate, BIMA = N,N-bis(iso-propyl)methylamidinate), from U(III) and U(IV) amidinate precursors. By varying the amidinate ligand substituents and azide source, we were able to influence the composition and size of these nitride complexes. 15 N isotopic labeling experiments confirmed the bridging nitride moieties in 7–9 were formed via two-electron reduction of azide. The tetra-uranium cluster 8 was isolated in 99% yield via reductive cleavage of the amidinate ligands; this unusual molecule contains nitrogen-based ligands with formal 1–, 2–, and 3– charges. Additionally, chemical oxidation of the U(IV) precursor U(N 3 )(BCMA) 3 yielded the cationic U(V) species [U(N 3 )(BCMA) 3 ][OTf]. Magnetic susceptibility measurements confirmed a U(IV) oxidation state for the uranium centers in the three nitride-bridged complexes and provided a comparison of magnetic behavior in the structurally related U(III)-U(IV)-U(V) series U(BCMA) 3 , U(N 3 )(BCMA) 3 , and [U(N 3 )(BCMA) 3 ][OTf]. At 240 K, the magnetic moments in this series decreased with increasing oxidation state, i.e., U(III) > U(IV) > U(V); this trend follows the decreasing number of 5f valence electrons along this series.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2020

Scalable synthesis of nanoporous silicon microparticles for highly cyclable lithium-ion batteries

Nanoporous silicon is a promising anode material for high energy density batteries due to its high cycling stability and high tap density compared to other nanostructured anode materials. However, the high cost of synthesis and low yield of nanoporous silicon limit its practical application. Here, we develop a scalable, low-cost top-down process of controlled oxidation of Mg 2 Si in the air, followed by HCl removal of MgO to generate nanoporous silicon without the use of HF. By controlling the synthesis conditions, the oxygen content, grain size and yield of the porous silicon are simultaneously optimized from commercial standpoints. In situ environmental transmission electron microscopy reveals the reaction mechanism; the Mg 2 Si microparticle reacts with O 2 to form MgO and Si, while preventing SiO 2 formation. Owing to the low oxygen content and microscale secondary structure, the nanoporous silicon delivers a higher initial reversible capacity and initial Coulombic efficiency compared to commercial Si nanoparticles (3,033 mAh/g vs. 2,418 mAh/g, 84.3% vs. 73.1%). Synthesis is highly scalable, and a yield of 90.4% is achieved for the porous Si nanostructure with the capability to make an excess of 10 g per batch. Our synthetic nanoporous silicon is promising for practical applications in next generation lithium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2023

One-dimensionality signature in optical conductivity of heavy-fermion CeIr 3 B 2

In low dimensions, the combined effects of interactions and quantum fluctuations can lead to dramatically new physics distinct from that existing in higher dimensions. Here, we investigate the electronic and optical properties of CeIr 3 ⁢B 2 , a quasione-dimensional (1D) Kondo lattice system, using ab initio calculations. The Ce atoms in the hexagonal crystal structure form 1D chains along the c axis, with extremely short Ce-Ce distances. The quasi-1D nature of the crystal structure is well reflected in its electronic structure. Extremely flat bands emerge within the ab plane of the Brillouin zone, yielding sharp optical transitions in the corresponding optical conductivity. Further, our calculations indicate that these prominent peaks in the optical conductivity provide a clear signature of quasi-1D heavy fermion systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Ferroelastic Domain-Induced Electronic Modulation in Halide Perovskites

Lead halide perovskites have emerged as promising materials for optoelectronic applications due to their exceptional properties. In the all-inorganic CsPbBr 3 perovskites, ferroelastic domains formed during phase transitions enhance bulk transport and emissive efficiency. However, the microscopic mechanisms governing carrier dynamics remain poorly understood. In this study, we employ cathodoluminescence (CL) and micro-Raman spectroscopy to image and investigate the electronic properties of the ferroelastic domain walls in CsPbBr 3 single crystals. CL measurements reveal a reduced emissive yield and a slight redshift in emission at the domain walls. Further, micro-Raman studies provide spatially resolved mapping of vibrational modes, exhibiting second-order phonon modes localized at the domain boundaries. In conclusion, our findings suggest that electron–phonon coupling at the twin domain walls plays a critical role in facilitating efficient charge separation, thereby improving the optoelectronic performance of the CsPbBr 3 perovskites.

Carrier dynamics↗
DOE OSTI2021

Spectroscopy and electronic structure of the low-energy states of ThN

The electronic spectrum of ThN over the range 19,600–21,200 cm -1 is remarkably congested, showing at least twenty vibronic bands originating from the ground state zero-point level. Rotationally resolved spectra for eleven of these bands have been examined to probe the underlying reasons for the dense manifold of states. Dispersed fluorescence spectra and fluorescence decay lifetimes were measured to provide addition insights. Our experimental measurements were complemented by electronic structure calculations for the low-energy doublet and quartet states. The ab initio calculations yielded a density of excited states that was consistent with the congested spectrum. These states were derived from the formal configurations Th 3+ (6d)N 3- , Th 2+ (7s 2 )N 2- (2p 5 ) and Th 2+ (7s6d)N 2 -(2p 5 ). The calculations indicated that the rotational and vibrational constants would be characteristic of the electronic configurations. This prediction was not borne out by the experimental data, suggesting that the full range of inter-configurational state interactions were not captured by the computational model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Search for pairs of scalar leptoquarks decaying into quarks and electrons or muons in $ \sqrt{s}$ = 13 TeV pp collisions with the ATLAS detector

A search for new-physics resonances decaying into a lepton and a jet performed by the ATLAS experiment is presented. Scalar leptoquarks pair-produced in pp collisions at s = 13 TeV at the Large Hadron Collider are considered using an integrated luminosity of 139 fb-1, corresponding to the full Run 2 dataset. They are searched for in events with two electrons or two muons and two or more jets, including jets identified as arising from the fragmentation of c- or b-quarks. The observed yield in each channel is consistent with the Standard Model background expectation. Leptoquarks with masses below 1.8 TeV and 1.7 TeV are excluded in the electron and muon channels, respectively, assuming a branching ratio into a charged lepton and a quark of 100%, with minimal dependence on the quark flavour. Upper limits on the aforementioned branching ratio are also given as a function of the leptoquark mass.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Photodissociation dynamics of methyl vinyl ketone oxide: A four-carbon unsaturated Criegee intermediate from isoprene ozonolysis

The electronic spectrum of methyl vinyl ketone oxide (MVK-oxide), a four-carbon Criegee intermediate derived from isoprene ozonolysis, is examined on its second π* ← π transition, involving primarily the vinyl group, at UV wavelengths (λ) below 300 nm. A broad and unstructured spectrum is obtained by a UV-induced ground state depletion method with photoionization detection on the parent mass (m/z 86). Electronic excitation of MVK-oxide results in dissociation to O ( 1 D) products that are characterized using velocity map imaging. Electronic excitation of MVK-oxide on the first π* ← π transition associated primarily with the carbonyl oxide group at λ > 300 nm results in a prompt dissociation, and yields broad total kinetic energy release (TKER) and anisotropic angular distributions for the O ( 1 D) + methyl vinyl ketone products. By contrast, electronic excitation at λ ≤ 300 nm results in bimodal TKER and angular distributions, indicating two distinct dissociation pathways to O ( 1 D) products. Furthermore, one pathway is analogous to that at λ > 300 nm, while the second pathway results in very low TKER and isotropic angular distributions indicative of internal conversion to the ground electronic state and statistical unimolecular dissociation.

74 ATOMIC AND MOLECULAR PHYSICS↗