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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Light bending by nonlinear electrodynamics under strong electric and magnetic field

We calculate the bending angles of light under the strong electric and magnetic fields by a charged black hole and a magnetized neutron star according to the nonlinear electrodynamics of Euler-Heisenberg interaction. The bending angle of light by the electric field of charged black hole is computed from geometric optics and a general formula is derived for light bending valid for any orientation of the magnetic dipole. The astronomical significance of the light bending by magnetic field of a neutron star is discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Thermodynamics and luminosities of rainbow black holes

Doubly special relativity (DSR) is an effective model for encoding quantum gravity in flat spacetime. As result of the nonlinearity of the Lorentz transformation, the energy-momentum dispersion relation is modified. One simple way to import DSR to curved spacetime is ''Gravity's rainbow'', where the spacetime background felt by a test particle would depend on its energy. Focusing on the ''Amelino-Camelia dispersion relation'' which is E{sup 2} = m{sup 2}+p{sup 2}[1−η(E/m{sub p}){sup n}] with n > 0, we investigate the thermodynamical properties of a Schwarzschild black hole and a static uncharged black string for all possible values of η and n in the framework of rainbow gravity. It shows that there are non-vanishing minimum masses for these two black holes in the cases with η < 0 and n ≥ 2. Considering effects of rainbow gravity on both the Hawking temperature and radius of the event horizon, we use the geometric optics approximation to compute luminosities of a 2D black hole, a Schwarzschild one and a static uncharged black string. It is found that the luminosities can be significantly suppressed or boosted depending on the values of η and n.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

First-principles simulation of a shocked H-He mixture along the principal Hugoniot

Recent laser-shock experiments on an H–He mixture containing 11% helium (atomic fraction) have suggested the presence of an immiscibility region inside Jupiter. Reflectivity measurements were used as the primary diagnostic of H–He demixing, with discontinuities in the optical reflectivity proposed as a signature of phase separation under conditions relevant to Jupiter's interior. Here, we investigate shock-compressed H–He using ab initio molecular dynamics simulations with optical properties evaluated within the Kubo–Greenwood formalism. The equation of state and ionic configurations were obtained using the thermal Tr 2 SCANL meta-GGA exchange–correlation (XC) functional, while optical properties were computed using the recently developed RS-KDT0 range-separated thermal hybrid XC, which provides state-of-the-art accuracy for band-gap predictions in the warm dense matter regime. The calculated reflectivity shows overall good agreement with experimental measurements; however, no discontinuity is observed at elevated temperatures. Moreover, the reflectivity predictions for the mixed system are consistent with the experimental measurements in the temperature range where the mixture is inferred to be demixed. Furthermore, these results suggest that reflectivity alone may not provide a unique or sensitive diagnostic of H–He demixing at low helium concentrations under these conditions.

Density functional calculations↗
DOE OSTI2025

Thermal disorder and phonon softening in the ferroelectric phase transition of lead titanate

We report a molecular dynamics study of ab initio quality of the ferroelectric phase transition in crystalline PbTi⁢O3. We model anharmonicity accurately in terms of potential energy and polarization surfaces trained on density functional theory data with modern machine learning techniques. Our simulations demonstrate that the transition has a strong order-disorder character, in agreement with diffraction experiments, and provide fresh insight into the approach to equilibrium across the phase transition. We find that the emergence and disappearance of the macroscopic polarization is driven by dipolar switching at the nanometer scale. We also computed the infrared optical absorption spectra in both the ferroelectric and the paraelectric phases, finding good agreement with the experimental Raman frequencies. Often, the almost ideal displacive character of the soft mode detected by Raman scattering in the paraelectric phase has been contrasted with the order-disorder character of the transition suggested by diffraction experiments. We settle this issue by showing that the soft mode coexists with a strong Debye relaxation associated with thermal disordering of the dipoles. The Debye relaxation feature is centered at zero frequency and appears near the transition temperature in both the ferroelectric and the paraelectric phases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Impact of alternative transmission coeffcient parameterizations on Hauser-Feshbach theory

Here, we investigate different formulations of the transmission coefficient T c , including the form implied by Moldauer’s “sum rule for resonance reactions” and the Moldauer-Simonius form. Within these different formulations, we compute the neutron transmission coefficients in the resolved and unresolved resonance regions, allowing a direct comparison with the transmission coefficients computed using an optical model potential. For nuclei for which there are no measured resonances, these approaches allow one to predict the average neutron resonance parameters directly from the optical model and level densities. Some of the approaches are valid in both the strong and weak coupling limits (i.e., any value of the average width and mean level spacing). Finally, both the Moldauer-Simonius and Moldauer’s Sum Rule forms approaches suggest that superradiance, that is, the quantum chaotic enhancement of certain channels, may be a common phenomena in nuclear collisions. Our results suggest why superradiance has been previously overlooked. We apply our approach to neutron reactions on the closed shell 90 Zr nucleus and the mid-shell 197 Au nucleus.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Controlling colloidal crystals via morphing energy landscapes and reinforcement learning

We report a feedback control method to remove grain boundaries and produce circular shaped colloidal crystals using morphing energy landscapes and reinforcement learning–based policies. We demonstrate this approach in optical microscopy and computer simulation experiments for colloidal particles in ac electric fields. First, we discover how tunable energy landscape shapes and orientations enhance grain boundary motion and crystal morphology relaxation. Next, reinforcement learning is used to develop an optimized control policy to actuate morphing energy landscapes to produce defect-free crystals orders of magnitude faster than natural relaxation times. Morphing energy landscapes mechanistically enable rapid crystal repair via anisotropic stresses to control defect and shape relaxation without melting. This method is scalable for up to at least N = 10 3 particles with mean process times scaling as N 0.5 . Further scalability is possible by controlling parallel local energy landscapes (e.g., periodic landscapes) to generate large-scale global defect-free hierarchical structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

First-Principles Study of Charge Carrier Dynamics with Explicit Treatment of Momentum Dispersion on Si Nanowires along <211> crystallographic Directions

ABSTRACT The ground state structure, optical properties and charge carrier dynamics of silicon nanowire (SiNW) grown in <211> crystallographic direction is studied as a function of wavevector using density functional theory. This nanowire can be used as fundamental unit of nanoelectronic devices. The optical properties are computed under assumption of momentum conservation $\Delta \vec{k} = 0$ . The on-the-fly non-adiabatic couplings for electronic degrees of freedom are obtained along the ab initio molecular dynamics nuclear trajectories, which are used as parameters for Redfield density matrix equation of motion. By investigating the photo-induced process on this nanowire, it is shown that high-energy photoexcitation relaxes to the band gap edge within 75 ps. The results of these calculations help to understand the mechanism of electron transfer process on the Si nanowire.

Fatima↗
DOE OSTI2023

The EIC on a Table Top (Final Report)

A research collaboration between JLab and the Atomic and Molecular Optics group of Olivier Pfister at UVA was established to adapt and enhance their optics-based Quantum Computing (QC) system for the calculation of Doubly-Deeply Virtual Compton Scattering amplitudes relevant for JLab12 and the EIC program. The formalism and simulation infrastructure for computing matrix elements of such Compton amplitudes was established. In partnership with UVA, JLab has provided the technical expertise to enhance the current system, and explored significantly scaling it to become a unique and powerful resource.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Long-haul high rate quantum key distribution

Multiple bit values can be encoded on a single photon in a quantum key distribution (QKD) system using a plurality of sidebands of an optical carrier frequency. Computational and conjugate bases can be defined, and photons decoded based on a selected state from either basis. If n sidebands are available, as many as log.sub.2n bits can be encoded on a single photon. Errors in detected bit values due to selection of an incorrect basis state or other errors can be at least partially corrected by bit distillation to identity bit strings for which a transmitter and a receiver record the same values, without insecure transmission of these values.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

ODS Thin-wall Cladding Joining Technique Development

ABSTRACT The oxide dispersion strengthened (ODS) materials are typically fabricated by powder mechanical alloying to form uniform distribution of high concentration nanometer size oxide particles for exceptional high temperature mechanical strength and enhanced radiation tolerance. This report summarizes the recent development on the weld techniques of joining the ODS cladding to the endplug as a part of accident tolerant fuels (ATF) program for both advanced light water reactor (LWR) and advanced fuel cycle (AFC) with fast reactor fuel cladding. It is crucial for the weld of ODS material to maintain the uniform distribution and fine size of oxide particles in the matrix. Pressure Resistance Weld (PRW) is a solid state joining technique without melting therefore a preferred joining technique for ODS materials. Samples joined with PRW were pressure burst tested. Detailed microstructural characterization in this work includes non-destructive 3D x-ray ?m-resolution computer-tomography (?-CT), optical microscopy, SEM/EBSD for grain-orientation-mapping, TEM, STEM/ASTAR for high resolution grain orientation and phase mapping, and APT for high-resolution 3D composition analysis.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Long-haul high rate quantum key distribution

Multiple bit values can be encoded on a single photon in a quantum key distribution (QKD) system using a plurality of sidebands of an optical carrier frequency. Computational and conjugate bases can be defined, and photons decoded based on a selected state from either basis. If n sidebands are available, as many as log2 n bits can be encoded on a single photon. Errors in detected bit values due to selection of an incorrect basis state or other errors can be at least partially corrected by bit distillation to identity bit strings for which a transmitter and a receiver record the same values, without insecure transmission of these values.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Long-haul high rate quantum key distribution

Multiple bit values can be encoded on a single photon in a quantum key distribution (QKD) system using a plurality of sidebands of an optical carrier frequency. Computational and conjugate bases can be defined, and photons decoded based on a selected state from either basis. If n sidebands are available, as many as log2n bits can be encoded on a single photon. Errors in detected bit values due to selection of an incorrect basis state or other errors can be at least partially corrected by bit distillation to identity bit strings for which a transmitter and a receiver record the same values, without insecure transmission of these values.

Nordholt, Jane Elizabeth↗
DOE OSTI2016

Recent Advances in Analytical Electron Microscopy for Irradiated Materials

Analytical electron microscopy (AEM) in the scanning transmission electron microscope (STEM) has long been a staple of post-irradiation examination (PIE) and materials development campaigns. Recently, new advances in both STEM hardware and post-processing data-analysis software, along with ancillary advances such as in focused ion beam (FIB) sample preparation, has led to exciting advances in the quantity and quality of data that can be obtained. This talk will summarize recent experiments performed at Oak Ridge National Laboratory (ORNL), especially work on neutron-irradiated materials and fuels taking advantage of a newly-installed latest-generation AEM tool in the ORNL irradiated materials laboratories. ORNL installed a new FEI Talos F200X microscope, a 200 keV, high-brightness Schottky emission AEM system optimized for high-speed, high-efficiency X-ray mapping experiments. The F200X features the FEI 'SuperX' four-sector silicon drift detector (SDD) X-ray detector, which provides 0.9 sr solid angle of collection. By combining the high-brightness electron source, latest-generation electron optics, and fast computers and pulse processors, X-ray mapping speed is increased by a factor of 50-100 x compared to the previous-generation instruments. In addition to improvements in hardware, data mining via multivariate statistical analysis (MVSA) allows for maximum insight to the data obtained from the new hardware. MVSA data mining of the X-ray maps allows, for instance, unbiased computational identification of the phases present, and discovery of small phases or precipitates not expected by the human analyst. This talk will present examples of experiments performed using the most modern AEM tools and software. Silicon carbide is a major candidate for next-generation nuclear applications. Nano-infiltration by transient eutectic (NITE) SiC requires low sintering temperatures. X-ray mapping of the NITE structure find pockets of different oxides, such as Zr-Y-oxide, Y-Al-oxide, and yttria. MVSA data mining finds the regions where different oxides are present and indicates that Y additions preferentially wet grain boundaries, where Zr additions are preferentially concentrated at grain triple points. SiC coatings from AGR-I experiment TRISO particles were found to contain significant quantities of fission products (e.g., Pd) as well as actinides (U, Pu). MVSA data mining found complex precipitates and grain boundary films of the fission products and actinides deep (∼several microns) into the SiC layer. Advanced AEM methods, combined with MVSA data mining, makes possible both rapid and detailed PIE. Ferritic alloys, such as accident-tolerant FeCrAl grades, benefit greatly from advanced AEM examination. Neutron-irradiated FeCrAl precipitates the detrimental Cr-rich α' phase. Because the SuperX SDD system has four detectors, it is possible to obtain high X-ray count rates even on a highly tilted specimen, as might be needed to obtain STEM images of dislocation loops. Results on neutron-irradiated FeCrAl indicates that α' size and number density can be obtained by AEM, and MVSA results determine that minor elements (such as Si) has complex radiation-induced segregation behavior at grain boundaries. We have also developed and validated computer models of the AEM experiment, allowing different microstructures' X-ray map results to be simulated for different STEM instruments. This allows X-ray mapping to be more quantitative, such as by estimating what size nanoclusters in an oxide-dispersion strengthened steel would be visible or invisible in STEM. In summary, new advanced AEM technology provides a major leap forward in experiments possible in PIE of irradiated materials. (authors)

36 MATERIALS SCIENCE↗
DOE OSTI2023

First-Principles Understanding of Optical Excitations within Low-Dimensional Materials

The objective of this project is to utilize first-principles computational approaches to understand optical excitations within two-dimensional monolayers and heterostructures, with the ultimate goal of designing new materials by modifying the chemical and physical structure on the nanoscale. In 2D heterostructures, the nature and movement of the exciton is determined to a large extent by the electron-electron and electron-phonon strengths within individual monolayers, as well as the coupling between layers, all of which in turn depend on chemistry, solid-state screening properties, and quantum confinement. Controlling the nature and migration properties of excitons requires an understanding of the complex relationship between electrons, phonons, defects, disorder, and dynamics. The aim of this project is to determine, by analysis of highly accurate density functional theory (DFT) and many-body perturbation theory (MBPT) calculations, how these complexities can be decomposed into simple, tunable parameters. The specific goals of this project are to 1) understand electron conductivity, absorption and transparency of monolayer semiconductors and metals; 2) develop a theory of excitons near defects in low dimensions; and 3) understand the influence of inter-layer interactions in heterostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Reduce, reuse, recycle for robust cluster-state generation

Efficient generation of cluster states is crucial for engineering large-scale measurement-based quantum computers. Hybrid matter-optical systems offer a robust, scalable path to this goal. Such systems have an ancilla which acts as a bus connecting the qubits. We show that by generating the cluster in smaller sections of interlocking bricks, reusing one ancilla per brick, the cluster can be produced with maximal efficiency, requiring fewer than half the operations compared with no bus reuse. By reducing the time required to prepare sections of the cluster, bus reuse more than doubles the size of the computational workspace that can be used before decoherence effects dominate. A row of buses in parallel provides fully scalable cluster-state generation requiring only 20 controlled-phase gates per bus use.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Piston geometry effects in a light-duty, swirl-supported diesel engine: Flow structure characterization

This work studied how in-cylinder flow structure is affected in a light-duty, swirl-supported diesel engine when equipped with three different piston geometries: the first two featuring a conventional re-entrant bowl, either with or without valve cut-outs on the piston surface and the third featuring a stepped-lip bowl. Particle image velocimetry experiments were conducted inside an optical engine to measure swirl vortex intensity and structure during the intake and compression strokes. A full computational model of the optical diesel engine was built using the FRESCO code, a recently developed object-oriented parallel computational fluid dynamics platform for engine simulations. The model was first validated against the measured swirl-plane velocity fields, and the simulation convergence for multiple cycles was assessed. Flow topology was studied by addressing bulk flow and turbulence quantities, including swirl structure, squish flux, plus geometric and operating parameters, such as the presence of valve cut-outs on the piston surface, compression ratio and engine speed. The results demonstrated that conventional re-entrant bowls have stronger flow separation at intake, hampering bowl swirl, but higher global swirl than for stepped-lip bowls thanks to a stronger and more axisymmetric squish mechanism and less tilted swirl. Stepped-lip bowls have larger inhomogeneities (tilt and axisymmetry) and higher turbulence levels, but also faster turbulence dissipation toward top dead center. They have weaker squish flux but larger squish inversion momentum as a result of the smaller inertia.

Perini, Federico↗
DOE OSTI2011

Symbolic computation of solitons in the normal dispersion regime of inhomogeneous optical fibres

A nonlinear Schroedinger equation with varying dispersion, nonlinearity and gain (or absorption) is studied for ultrashort optical pulses propagating in inhomogeneous optical fibres in the case of normal dispersion. Using the modified Hirota method and symbolic computation, the bilinear form and analytic soliton solution are derived. Stable bright and dark solitons are observed in the normal dispersion regime. A periodically varying soliton and compressed soliton without any fluctuation are obtained. Combined and kink-shaped solitons are observed. Possibly applicable soliton control techniques, which are used to design dispersion-managed systems, are proposed. The proposed techniques may find applications in soliton management communication links, soliton compression and soliton control. (solitons)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

A closer look at the physical and optical properties of gold nanostars: an experimental and computational study

A combined experimental and computational study was carried out to design a semi-empirical method to determine the volume, surface area, and extinction coefficients of gold nanostars. The values obtained were confirmed by reconstructing the nanostar 3D topography through high-tilt TEM tomography and introducing the finite elements in COMSOL Multiphysics through which we have also calculated the morphology-dependent extinction coefficient. We have, for the first time, modeled the heat losses of a real, experimentally synthesized nanostar, and found the plasmon resonances to be in excellent agreement with those obtained experimentally. Furthermore, we believe that our approach could substantially improve the applicability of this remarkable nanomaterial.

36 MATERIALS SCIENCE↗