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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

MESOSCALE THERMAL TRANSPORT MEASUREMENTS OF MULTI-PHASE AND POROUS NUCLEAR FUELS USING A SQUARE-WAVE PULSE THERMOREFLECTANCE TECHNIQUE

The safe and efficient operation of nuclear reactors require accurate knowledge of peak temperatures in the fuel assemblies. The temperature profiles are governed by the thermal transport properties of the fuel, namely the thermal conductivities (k) and thermal diffusivities (D). These values can be very difficult to measure as they are known to vary considerably from the measured bulk values of the fresh fuel, and quickly degrade with increasing burnup [1 -3] . Laser-based techniques have been effectively used for non-destructive and non-contact thermal transport measurements of a wide variety of materials, including nuclear materials [4-6] that would otherwise prove too hazardous or difficult to measure otherwise. In this study, a new thermoreflectance technique known as square-pulse transient thermoreflectance (SPTR) is described and used to determine the mesoscale thermal diffusivity of both uranium sesquisilicide (U3Si2) and uranium nitride (UN) phases in a composite fuel with micron level spatial resolution [7]. This technique employs a rapid train of square-wave pulses from an excitation laser to create a periodic heat flux on a gold coated sample surface. Surface adsorption results in transient film temperatures and hence rapid fluctuations in thermoreflectance that can be measured via a detection laser coupled with a digital oscilloscope. The lasers are coaxially focused on the sample surface, allowing for a sample measurement area of a single convolved laser spot size (~2 µm). A sensitivity analysis was conducted to identify key measurement parameters of this technique using reference materials with a range of thermal conductivities comparable to those of both ceramic, composite, and metal nuclear fuel types (1.4 – 27.2 W/m-K). The reference materials were measured using the new technique as well as a spatial-domain thermoreflectance technique (SDTR) previously reported for a comparison [8]. Additionally, measurements of several U3Si2 and UN phase regions of a polished UN/U3Si2 (70/30 vol.%) sample were taken, and the resulting calculated D values are reported, with both techniques showing excellent agreement between samples. This technique was used to scan a multiphase region at 5 micron increments to generate a local diffusivity map, demonstrating the utility of the techniques for measuring thermal transport properties in specimens with precipitates and secondary phases. Furthermore, the technique is currently being applied to measure thermal properties of Fast Flux Test Reactor (FFTR) irradiated metal fuel specimens whose porous microstructure make it very difficult to measure using other techniques. Comparison of the local scale measurements are compared with the pre-irradiated fuel samples to show the degradation of thermal transport in fuels due to pores from fission gas bubbles and other irradiation induced defects.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Fractional AC Josephson effect in a topological insulator proximitized by a self-formed superconductor

A lateral Josephson junction in which the surface of a 3D topological insulator serves as the weak link should support topologically protected excitations related to Majorana fermions. The resulting 4π-periodic current-phase relationship could be detected under high-frequency excitation by the suppression of odd Shapiro steps. Here, in this study, we demonstrate such devices through the self-formation of a Pd-Te superconducting layer from a telluride topological insulator, and observe suppressed first and third Shapiro steps. Other devices, including those where the Pd-Te layer is bolstered by an additional Al layer, show no suppression of Shapiro steps, a difference supported by simulations. Though we rule out the known trivial causes of suppressed Shapiro steps in our devices, we nevertheless argue that corroborating measurements and disorder-aware theoretical descriptions of these systems are needed before confidently claiming the observation of Majorana states.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Resonating AdS soliton

The AdS soliton is a nonsingular spacetime that has a flat conformal boundary with a compact S 1 direction. We find a horizonless cohomogeneity-1 metric that describes nonlinear gravitational oscillations of the AdS soliton in five dimensions. We call this spacetime the resonating AdS soliton. This solution is obtained as the nonlinear extension of normal modes of the AdS soliton dual to spin-2 glueball excitations. The boundary energy momentum tensor of the resonating AdS soliton has time periodic components, and it is interpreted as a coherently excited state in the dual field theory. Physical quantities of the resonating AdS soliton are multivalued at a fixed energy, suggesting a transition between different frequency solutions. The energy of the resonating AdS soliton is higher than that of the undeformed AdS soliton, in accordance with the positive energy conjecture proposed by Horowitz and Myers.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Direct density modulation of photo-assisted field emission from an RF cold cathode

This paper explores direct density modulation of high-current electron beam emission from an RF cold cathode using optical excitation. We theoretically study the photo-assisted field emission of periodically bunched electron beams of various pulse shapes under the combined excitation of an RF field and an optical field, using an exact quantum model. Both continuous-wave (CW) and pulsed optical fields are considered. The emission current pulse amplitude, pulse width, electron number density per pulse, as well as pulse shape and its harmonic contents are investigated in detail. For CW photon sources in the UV to NIR range (i.e., 200–1200 nm), increasing the optical intensity under an RF bias tends to change the current pulse from a Gaussian to sinusoidal-like shape, thus offering strong flexibility to control the frequency components in beam current emission. Pulsed photon sources combined with an RF field can produce sharp, high-current electron bunches with pulse duration comparable with or even less than that of the optical pulse. A contour map of the density modulation depth is constructed for different combinations of RF and laser fields. The results provide insight into unlocking new opportunities to achieve direct density modulation during electron current emission by optical means.

Physics↗
DOE OSTI2022

Ultrafast kinetics of the antiferromagnetic-ferromagnetic phase transition in FeRh

Understanding how fast short-range interactions build up long-range order is one of the most intriguing topics in condensed matter physics. FeRh is a test specimen for studying this problem in magnetism, where the microscopic spin-spin exchange interaction is ultimately responsible for either ferro- or antiferromagnetic macroscopic order. Femtosecond laser excitation can induce ferromagnetism in antiferromagnetic FeRh, but the mechanism and dynamics of this transition are topics of intense debates. Employing double-pump THz emission spectroscopy has enabled us to dramatically increase the temporal detection window of THz emission probes of transient states without sacrificing any loss of resolution or sensitivity. It allows us to study the kinetics of emergent ferromagnetism from the femtosecond up to the nanosecond timescales in FeRh/Pt bilayers. Our results strongly suggest a latency period between the initial pump-excitation and the emission of THz radiation by ferromagnetic nuclei.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Generation of ultrahigh-brightness pre-bunched beams from a plasma cathode for X-ray free-electron lasers

The longitudinal coherence of X-ray free-electron lasers (XFELs) in the self-amplified spontaneous emission regime could be substantially improved if the high brightness electron beam could be pre-bunched on the radiated wavelength-scale. Here, we show that it is indeed possible to realize such current modulated electron beam at angstrom scale by exciting a nonlinear wake across a periodically modulated plasma-density downramp/plasma cathode. The density modulation turns on and off the injection of electrons in the wake while downramp provides a unique longitudinal mapping between the electrons’ initial injection positions and their final trapped positions inside the wake. The combined use of a downramp and periodic modulation of micrometers is shown to be able to produces a train of high peak current (17 kA) electron bunches with a modulation wavelength of 10’s of angstroms - orders of magnitude shorter than the plasma density modulation. The peak brightness of the nano-bunched beam can be $\textit{O}$(10 21 A/m 2 /rad 2 ) orders of magnitude higher than current XFEL beams. Such prebunched, high brightness electron beams hold the promise for compact and lower cost XEFLs that can produce nanometer radiation with hundreds of GW power in a 10s of centimeter long undulator.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Quantum gates on asynchronous atomic excitations

A method for realising a universal system of quantum gates based on asynchronous excitations of two-level atoms in optical cavities is proposed. The entangling operator of the CSign type is implemented without beam splitters, approximately, using the incommensurability of the Rabi oscillation periods in a cavity with single and double excitations. (quantum technology)

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Local Excitations of a Charged Nitrogen Vacancy in Diamond with Multireference Density Matrix Embedding Theory

Here, we investigate the negatively charged nitrogen-vacancy center in diamond using periodic density matrix embedding theory (pDMET). To describe the strongly correlated excited states of this system, the complete active space self-consistent field (CASSCF) followed by n-electron valence state second-order perturbation theory (NEVPT2) was used as the impurity solver. Since the NEVPT2-DMET energies show a linear dependence on the inverse of the size of the embedding subspace, we performed an extrapolation of the excitation energies to the nonembedding limit using a linear regression. The extrapolated NEVPT2-DMET first triplet–triplet excitation energy is 2.31 eV and that for the optically inactive singlet–singlet transition is 1.02 eV, both in agreement with the experimentally observed vertical excitation energies of ∼2.18 eV and ∼1.26 eV, respectively. This is the first application of pDMET to a charged periodic system and the first investigation of the NV – defect using NEVPT2 for periodic supercell models.

36 MATERIALS SCIENCE↗
DOE OSTI2024

QRCODE: Massively parallelized real-time time-dependent density functional theory for periodic systems

We present a new software module, QRCODE (Quantum Research for Calculating Optically Driven Excitations), for massively parallelized real-time time-dependent density functional theory (RT-TDDFT) calculations of periodic systems in the open-source Qbox software package. Our approach utilizes a custom implementation of a fast Fourier transformation scheme that significantly reduces inter-node message passing interface (MPI) communication of the major computational kernel and shows impressive scaling up to 16,344 CPU cores. In addition to improving computational performance, QRCODE contains a suite of various time propagators for accurate RT-TDDFT calculations. As benchmark applications of QRCODE, we calculate the current density and optical absorption spectra of hexagonal boron nitride (h-BN) and photo-driven reaction dynamics of the ozone-oxygen reaction. We also calculate the second and higher harmonic generation of monolayer and multi-layer boron nitride structures as examples of large material systems. Our optimized implementation of RT-TDDFT in QRCODE enables large-scale calculations of real-time electron dynamics of chemical and material systems with enhanced computational performance and impressive scaling across several thousand CPU cores.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Tidal Circularization of Binaries by Resonance Locking. I. The Importance of the Pre-main Sequence

Although tidal dissipation in binary stars has been studied for over a century, theoretical predictions have yet to match the observed properties of binary populations. This work quantitatively examines the recent proposal of tidal circularization by resonance locking, where tidal dissipation arises from resonances between the star’s natural oscillation frequencies and harmonics of the orbital frequency, and where resonances are “locked” for an extended period of time due to concurrent stellar evolution. We focus on tidal resonances with axi-symmetric gravity modes, and examine binaries with primary masses from one to two solar masses. We find that orbital evolution via resonance locking occurs primarily during the star’s pre-main-sequence phase, with the main-sequence phase contributing negligibly. Resonance locking, ignoring nonlinearity, can circularize binaries with peri-center distances out to ∼10 stellar radii, corresponding to circular periods of ∼4–6 days. However, we find resonantly excited gravity modes will become nonlinear in stellar cores, which prevents them from reaching their full, linear amplitudes. We estimate that such a “saturated resonance lock” reduces the circularization period by about a third, but resonance locking remains much more effective than the cumulative actions of equilibrium tides. In a companion paper, we examine recent binary data to compare against theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

A pulsed current-mode class-D low-voltage high-bandwidth power amplifier for portable NMR systems

Low-field NMR has seen growing interest in recent years, especially for portable applications. The lower homogeneity magnets used for portable applications require short RF pulses to ensure enough transmit bandwidth to excite the sample volume and also support short echo periods. Furthermore, the preferred use of a high-Q coil to improve signal-to-noise ratio (SNR) prolongs the pulse transients. Thus, at such low Larmor frequencies, the excitation pulse transients become comparable or longer than the pulse length, such that the transmit bandwidth begins to limit measurement SNR. This paper describes the design of a pulsed current-mode class-D power (PCMCD) transmitter that addresses this issue by generating high power in a tuned sample coil while maintaining short transients, thus resulting in high output bandwidth. The transmitter also uses a charge recycling mechanism to maximize power efficiency for RF train excitation, which also results in faster pulse repetition rate and reduces allowable echo time. In this work, experimental results from a small form-factor PCMCD transmitter are presented. This design generates a peak RF power of 240 W into a 9.16 µH coil at 4 MHz while operating off a single 12 V power supply. NMR measurement results using the transmitter are also described, showing minimum achievable echo time of 70 µs and 25 µs depending on the transmitter mode of operation.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

Coherent Phonon-Induced Modulation of Charge Transfer in 2D Hybrid Perovskites

Electron–phonon interactions play an essential role in charge transport and transfer processes in semiconductors. For most structures, tailoring electron–phonon interactions for specific functionality remains elusive. Here, it is shown that, in hybrid perovskites, coherent phonon modes can be used to manipulate charge transfer. In the 2D double perovskite, (AE2T) 2 AgBiI 8 (AE2T: 5,5“-diylbis(amino-ethyl)-(2,2”-(2)thiophene)), the valence band maximum derived from the [Ag 0.5 Bi 0.5 I4] 2– framework lies in close proximity to the AE2T-derived HOMO level, thereby forming a type-II heterostructure. During transient absorption spectroscopy, pulsed excitation creates sustained coherent phonon modes, which periodically modulate the associated electronic levels. Thus, the energy offset at the organic–inorganic interface also oscillates periodically, providing a unique opportunity for modulation of interfacial charge transfer. Density-functional theory corroborates the mechanism and identifies specific phonon modes as likely drivers of the coherent charge transfer. These observations are a striking example of how electron–phonon interactions can be used to manipulate fundamentally important charge and energy transfer processes in hybrid perovskites.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Computational Discovery of Intermolecular Singlet Fission Materials Using Many-Body Perturbation Theory

Intermolecular singlet fission (SF) is the conversion of a photogenerated singlet exciton into two triplet excitons residing on different molecules. SF has the potential to enhance the conversion efficiency of solar cells by harvesting two charge carriers from one high-energy photon, whose surplus energy would otherwise be lost to heat. The development of commercial SF-augmented modules is hindered by the limited selection of molecular crystals that exhibit intermolecular SF in the solid state. Computational exploration may accelerate the discovery of new SF materials. The GW approximation and Bethe–Salpeter equation (GW+BSE) within the framework of many-body perturbation theory is the current state-of-the-art method for calculating the excited-state properties of molecular crystals with periodic boundary conditions. In this Review, we discuss the usage of GW+BSE to assess candidate SF materials as well as its combination with low-cost physical or machine learned models in materials discovery workflows. We demonstrate three successful strategies for the discovery of new SF materials: (i) functionalization of known materials to tune their properties, (ii) finding potential polymorphs with improved crystal packing, and (iii) exploring new classes of materials. In addition, three new candidate SF materials are proposed here, which have not been published previously.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

PAH101: A GW+BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals

Abstract The excited-state properties of molecular crystals are important for applications in organic electronic devices. TheGWapproximation and Bethe-Salpeter equation (GW+BSE) is the state-of-the-art method for calculating the excited-state properties of crystalline solids with periodic boundary conditions. We present the PAH101 dataset ofGW+BSE calculations for 101 molecular crystals of polycyclic aromatic hydrocarbons (PAHs) with up to ~500 atoms in the unit cell. To the best of our knowledge, this is the firstGW+BSE dataset for molecular crystals. The data records include theGWquasiparticle band structure, the fundamental band gap, the static dielectric constant, the first singlet exciton energy (optical gap), the first triplet exciton energy, the dielectric function, and optical absorption spectra for light polarized along the three lattice vectors. The dataset can be used to (i) discover materials with desired electronic/optical properties, (ii) identify correlations between DFT andGW+BSE quantities, and (iii) train machine learned models to help in materials discovery efforts.

Science & Technology - Other Topics↗
DOE OSTI2024

Enabling "Fuel" Switching through On-Demand Wind Control

This work demonstrates that classical shear-flow stability theory can be successfully applied to modify wind turbine wakes and also explains the success of several emerging, empirically-arrived control methods (i.e., dynamic induction and helix control). Linear stability theory predictions are extended to include the effects of non-axisymmetric inflow profiles, such as wind shear, which is shown to not strongly affect the primary forcing frequency. The predictions, as well as idealized large-eddy simulations using actuator-line representation of the turbine blades, agree that the n = 0 and ±1 modes have faster initial growth rates than higher-order modes, suggesting the lower-order modes are more appropriate for wake control. Exciting the lower-order modes with periodic pitching of the blades produces higher entrainment into the wake and consequently faster wake recovery.

17 WIND ENERGY↗
DOE OSTI2024

Fluid-Dynamic Mechanisms Underlying Wind Turbine Wake Control with Strouhal-Timed Actuation

A reduction in wake effects in large wind farms through wake-aware control has considerable potential to improve farm efficiency. This work examines the success of several emerging, empirically derived control methods that modify wind turbine wakes (i.e., the pulse method, helix method, and related methods) based on Strouhal numbers on the O(0.3). Drawing on previous work in the literature for jet and bluff-body flows, the analyses leverage the normal-mode representation of wake instabilities to characterize the large-scale wake meandering observed in actuated wakes. Idealized large-eddy simulations (LES) using an actuator-line representation of the turbine blades indicate that the n=0 and ±1 modes, which correspond to the pulse and helix forcing strategies, respectively, have faster initial growth rates than higher-order modes, suggesting these lower-order modes are more appropriate for wake control. Exciting these lower-order modes with periodic pitching of the blades produces increased modal growth, higher entrainment into the wake, and faster wake recovery. Modal energy gain and the entrainment rate both increase with streamwise distance from the rotor until the intermediate wake. This suggests that the wake meandering dynamics, which share close ties with the relatively well-characterized meandering dynamics in jet and bluff-body flows, are an essential component of the success of wind turbine wake control methods. A spatial linear stability analysis is also performed on the wake flows and yields insights on the modal evolution. In the context of the normal-mode representation of wake instabilities, these findings represent the first literature examining the characteristics of the wake meandering stemming from intentional Strouhal-timed wake actuation, and they help guide the ongoing work to understand the fluid-dynamic origins of the success of the pulse, helix, and related methods.

17 WIND ENERGY↗
DOE OSTI2024

Dynamic magnetic phase transition induced by parametric magnon pumping

Uncovering pathways to optically drive magnetic order-disorder transitions on ultrashort timescales can lead to the realization of novel out-of-equilibrium quantum phenomena. A long-sought pathway is to directly excite a highly nonthermal energy-momentum distribution of magnons, bypassing both charge and lattice degrees of freedom. However, this remains elusive owing to the weak coupling and large momentum mismatch between photons and magnons. Here we demonstrate strong parametric excitation of magnons across the entire Brillouin zone of the antiferromagnetic insulator Sr 2 ⁢Cu 3 ⁢O 4 ⁢Cl 2 by periodically modulating the superexchange interaction with the electric field of light. The excitation efficiency is greatly enhanced by tuning to the van Hove singularity in the magnon spectrum, sufficient to transiently collapse the antiferromagnetic state using a pulsed laser field of 10 9 V/m. The order parameter recovery timescale increases by over 1000 times as a function of excitation density, reflecting a crossover from high- to low-energy magnon dominated decay dynamics. This electric-field induced parametric magnon pumping mechanism is applicable to a broad range of magnetic insulators and opens up the possibility of dynamically engineering magnon distributions by design.

antiferromagnetism↗