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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 991 records · Page 55
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Random Phase Approximation Correlation Energy Using Real-Space Density Functional Perturbation Theory

We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn–Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In particular, we employ a cubic-scaling formalism based on density functional perturbation theory that circumvents the calculation of the response function matrix, instead relying on the ability to compute its product with a vector through the solution of the associated Sternheimer linear systems. We develop a large-scale parallel implementation of this formalism using the subspace iteration method in conjunction with the spectral quadrature method while employing the Kronecker product-based method for the application of the Coulomb operator and the conjugate orthogonal conjugate gradient method for the solution of the linear systems. We demonstrate convergence with respect to key parameters and verify the method’s accuracy by comparing with plane-wave results. We show that the framework achieves good strong scaling to many thousands of processors, reducing the time to solution for a lithium hydride system with 128 electrons to around 150 s on 4608 processors.

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

Accuracy of volumetric flow rate inflow/outflow measurement by integrating PIV velocity fields

In this paper, the usefulness of planar Particle Image Velocimetry (PIV) measurements to determine the volumetric flow rate from a rectangular or round jet exit is assessed. Both two-component PIV (2C–PIV) and through-plane three-component (3C) stereo PIV (SPIV) data sets were acquired at the exit of a turbulent, rectangular nozzle and a round nozzle with Reynolds numbers between 10 000 and 100 000. The PIV data sets were processed using a variety of algorithms. The time-averaged results were then spatially integrated across the jet exits and compared to a calibrated flow meter. Recommendations for each method are developed and discussed with potential drawbacks. The accuracy of the measurement was found to be a weak function of the Reynolds number of the flow. Furthermore, two-component PIV was found to underestimate the volumetric flow rate by 1%–4% depending on the integration scheme and SPIV underestimated volumetric flow rate by 2%.

47 OTHER INSTRUMENTATION↗
DOE OSTI2023

A hybrid 3D/2D field response calculation for liquid argon detectors with PCB based anode plane

Liquid Argon Time Projection Chamber (LArTPC) technology is commonly utilized in neutrino detector designs. It enables detailed reconstruction of neutrino events with high spatial precision and low energy threshold. Its field response (FR) model describes the time-dependent electric currents induced in the anode-plane electrodes when ionization electrons drift nearby. An accurate and precise FR is a crucial input to LArTPC detector simulations and charge reconstruction. Established LArTPC designs have been based on parallel wire planes. It allows accurate and computationally economic two-dimensional (2D) FR models utilizing the translational symmetry along the direction of the wires. Recently, novel LArTPC designs utilize electrodes formed on printed circuit board (PCB) in the shape of strips with through holes. The translational symmetry is no longer a good approximation near the electrodes and a new FR calculation that employs regions with three dimensions (3D) has been developed. Extending the 2D models to 3D would be computationally expensive. Fortuitously, the nature of strips with through holes allows for a computationally economic approach based on the finite-difference method (FDM). In this paper, we present a new software package pochoir that calculates LArTPC field response for these new strip-based anode designs. This package combines 3D calculations in the volume near the electrodes with 2D far-field solutions to achieve fast and precise field response computation. We apply the resulting FR to simulate and reconstruct samples of cosmic-ray muons and 39 Ar decays from a Vertical Drift (VD) detector prototype operated at CERN. We find the difference between real and simulated data within 5%. Current state-of-the-art LArTPC software requires a 2D FR which we provide by averaging over one dimension and estimate that variations lost in this average are smaller than 7%.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Ultrasensitive tunability of the direct bandgap of 2D [Twp-dimensional] InSe flakes via strain engineering

InSe, a member of the layered materials family, is a superior electronic and optical material which retains a direct bandgap feature from the bulk to atomically thin few-layers and high electronic mobility down to a single layer limit. We, for the first time, exploit strain to drastically modify the bandgap of two-dimensional (2D) InSe nanoflakes. We demonstrated that we could decrease the bandgap of a few-layer InSe flake by 160 meV through applying an in-plane uniaxial tensile strain to 1.06% and increase the bandgap by 79 meV through applying an in-plane uniaxial compressive strain to 0.62%, as evidenced by photoluminescence (PL) spectroscopy. The large reversible bandgap change of ~239 meV arises from a large bandgap change rate (bandgap strain coefficient) of few-layer InSe in response to strain, ~154 meV/% for uniaxial tensile strain and ~140 meV/% for uniaxial compressive strain, representing the most pronounced uniaxial strain-induced bandgap strain coefficient experimentally reported in 2D materials. We developed a theoretical understanding of the strain-induced bandgap change through first-principles DFT and GW calculations. We also confirmed the bandgap change by photoconductivity measurements using excitation light with different photon energies. In conclusion, the highly tunable bandgap of InSe in the infrared regime should enable a wide range of applications, including electro-mechanical, piezoelectric and optoelectronic devices.

2D materials↗
DOE OSTI2019

Toward the Mott state with magnetic cluster formation in heavily Cu-doped NaFe 1 - x Cu x As

Recent neutron scattering measurements imply that NaFe$_{1-x}$Cu$_{x}$As forms an antiferromagnetic stripe phase near $x\approx 0.5$ in a Mott insulating state. This copper concentration is well in excess of that required for superconductivity, $x < 0.04$. We have investigated the development of magnetism in this compound using $^{23}$Na nuclear magnetic resonance (NMR) spectra and spin-lattice relaxation measurements performed on single crystals ($x$ = 0.13, 0.18, 0.24, and 0.39). We find multiple inequivalent Na sites, each of which is associated with a different number of nearest neighbor Fe sites occupied by a Cu dopant. We show that the distribution of Cu substituted for Fe is random in-plane for low concentrations ($x = 0.13$ and 0.18), but deviates from this with increasing Cu doping. As is characteristic of many pnictide compounds, there is a spin pseudo gap that increases in magnitude with dopant concentration. This is correlated with a corresponding increase in orbital NMR frequency shift indicating a change in valence from Cu$^{2+}$ to a Cu$^{1+}$ state as $x$ exceeds 0.18, concomitant with the change of Fe$^{2+}$ to Fe$^{3+}$ resulting in the formation of magnetic clusters. Yet, for $x\leq 0.39$ there is no evidence of long-range static magnetic order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

The Dark Energy Spectrographic Instrument (DESI) Guide-Focus Assembly

The specific research of the DESI project is to study in detail the expansion history of the Universe over the past 10 billion years. In order to do this, the project designed, fabricated, tested and commissioned the DESI instrument which has been deployed at the Mayall Telescope at the Kitt Peak National Observatory near Tucson, Arizona. The DESI project was conducted by approximately 30 US and foreign national laboratories. Our CRADA with the The Institut de Física d’Altes Energies (IFAE) in Barcelona (Spain) involved both research planning for eventual observing on the DESI telescope; and in providing hardware jointly designed by LBNL and IFAE; ten guide and focus sensor systems (GFAs) that either provide feedback to the Mayall telescope tracking system or provide focus position information to the DESI corrector hexapod. The key major goals of this CRADA were achieved.For survey planning, Drs. Fernandez, Fosalba, Garcia-Bellido, and Gaztañaga were all important contributors to the working groups to which they were assigned. Their application of redshift techniques, development of simulations to support target selection, exploration of the use of alternative observables to extract cosmological information like AP and void statistics, and the use of PAU data to assist in the optimization of targeting selections have been vital in the early planning for targets during commissioning. The major role in the project involved Drs. Castander, Miquel, Padilla, and Sànchez. They were all directly involved with the development of the Guide-Focus Assembly (GFA) hardware, software and filter validation. In order to accomplish the goals of the DESI Project, the Mayall telescope must track DESI targeted galaxies for up to 15 minutes and the DESI corrector must be repositioned on its hexapod system for different telescope orientations. The guide and focus assemblies (GFA) provide in this information. There are ten GFA modules on the focal plane, six providing tracking information and four providing focus information. A common GFA design supports both functions by a simple switching of its operating mode. IFAE designed, fabricated, tested and delivered twelve GFAs. Once received at LBNL, the GFAs were integrated with the focal plane. This was an iterative process as the GFA’s were delivered as they were made. Our working relationship with the IFAE scientists and engineers was remarkable given the distance and time zone issues. The GFAs have performed extremely well during the commissioning phase of the instrument.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Commission < 5 µm spatial resolution x-ray imager for High Resolution Turbulence experiments

This report presents the successful development, commissioning, and deployment of the Scintillation-Based X-ray Imager (SBXI) for the High-Resolution Turbulence (HRT) campaign at the National Ignition Facility (NIF). The SBXI system was designed to overcome the spatial resolution and efficiency limitations of conventional x-ray imaging detectors. Through careful system engineering, rigorous laboratory characterization, and experimental validation at NIF, the SBXI has demonstrated spatial resolution at the object plane of 5 μm (±0.5 μm) and a detective quantum efficiency (DQE) of 34% at 7.2 keV, both of which surpass the requirements set by the campaign, and meeting the L2 milestone. The system’s deployment enables high-fidelity imaging of fine-scale hydrodynamic instabilities, directly supporting advanced turbulence model validation and future high energy density physics research.

42 ENGINEERING↗
DOE OSTI2016

A thermomechanical anisotropic model for shock loading of elastic-plastic and elastic-viscoplastic materials with application to jointed rock

Here, a large deformation thermomechanical model is developed for shock loading of a material that can exhibit elastic and inelastic anisotropy. Use is made of evolution equations for a triad of microstructural vectors m i (i=1,2,3) which model elastic deformations and directions of anisotropy. Specific constitutive equations are presented for a material with orthotropic elastic response. The rate of inelasticity depends on an orthotropic yield function that can be used to model weak fault planes with failure in shear and which exhibits a smooth transition to isotropic response at high compression. Moreover, a robust, strongly objective numerical algorithm is proposed for both rate-independent and rate-dependent response. The predictions of the continuum model are examined by comparison with exact steady-state solutions. Also, the constitutive equations are used to obtain a simplified continuum model of jointed rock which is compared with high fidelity numerical solutions that model a persistent system of joints explicitly in the rock medium.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Analysis of heterogeneities in strain and microstructure in aluminum alloy and magnesium processed by high-pressure torsion

Two distinct bulk light metals were opted to study the shear strain evolution and associated heterogeneities in texture/microstructure development during torsional straining by high pressure torsion (HPT): a face centered cubic Al alloy (A5086) and a hexagonal commercial purity Mg. Relatively thick disk samples - four times thicker than usually employed in HPT process - were processed to 180° and 270° rotations. With the help of X-ray tomography, the shear strain gradients were examined in the axial direction. The results showed strongly localized shear deformation in the middle plane of the disks in both materials. These gradients involved strong heterogeneities in texture, microstructure and associated hardness, in particular through the thickness direction at the periphery of the disk where the interplay between significant strain hardening and possible dynamic recrystallization could occur. - Highlights: •HPT processing was conducted on bulk specimens thicker than the usual thin-disks. •The Al alloy (A5086) and commercial purity magnesium samples were compared. •Distributions of strain and microhardness were evaluated in the radial and axial direction. •Plastic deformation is highly localized in the middle plane at outer edge in both materials. •Different DRX rates governed the differences in microstructure and hardening behavior.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Self-terminating, heterogeneous solid–electrolyte interphase enables reversible Li–ether cointercalation in graphite anodes

Ether solvents are suitable for formulating solid-electrolyte interphase (SEI)-less ion-solvent cointercalation electrolytes in graphite for Na-ion and K-ion batteries. However, ether-based electrolytes have been historically perceived to cause exfoliation of graphite and cell failure in Li-ion batteries. In this study, we develop strategies to achieve reversible Li–solvent cointercalation in graphite through combining appropriate Li salts and ether solvents. Specifically, we design 1M LiBF 4 1,2-dimethoxyethane (G1), which enables natural graphite to deliver ~91% initial Coulombic efficiency and >88% capacity retention after 400 cycles. We captured the spatial distribution of LiF at various length scales and quantified its heterogeneity. The electrolyte shows self-terminated reactivity on graphite edge planes and results in a grainy, fluorinated pseudo-SEI. The molecular origin of the pseudo-SEI is elucidated by ab initio molecular dynamics (AIMD) simulations. The operando synchrotron analyses further demonstrate the reversible and monotonous phase transformation of cointercalated graphite. Our findings demonstrate the feasibility of Li cointercalation chemistry in graphite for extreme-condition batteries. The work also paves the foundation for understanding and modulating the interphase generated by ether electrolytes in a broad range of electrodes and batteries.

25 ENERGY STORAGE↗
DOE OSTI2016

Coupling of bias-induced crystallographic shear planes with charged domain walls in ferroelectric oxide thin films

Polar discontinuity at interfaces plays deterministic roles in charge transport, magnetism, and even superconductivity of functional oxides. To date, most polar discontinuity problems have been explored in hetero-interfaces between two dissimilar materials. Here, we show that charged domain walls (CDWs) in epitaxial thin films of ferroelectric PbZr 0.2 Ti 0.8 O 3 are strongly coupled to polar interfaces through the formation of ½<101>{h0l} type crystallographic shear planes (CSPs). Using atomic resolution imaging and spectroscopy we illustrate that the CSPs consist of both conservative and nonconservative segments when coupled to the CDWs, where necessary compensating charges for stabilizing the CDWs are associated with vacancies at the CSPs. Lasly, the CDW/CSP coupling yields an atomically narrow domain walls, consisting of a single atomic layer of oxygen. This study shows that the CDW/CSP coupling is a fascinating venue to develop emergent material properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

SU-E-T-163: Characterization of a Novel High Resolution 1D Silicon Monolithic Array for Small Field Commissioning and Quality Assurance

Purpose: To study the suitability of a novel 1D silicon monolithic array for dosimetry of small radiation fields and for QA of high dose gradient treatment modalities (IMRT and SBRT). Methods: A 1D array composed of 4 monolithic silicon modules of 64 mm length and 1 mm pixel pitch was developed by IBA Dosimetry. Measurements were carried out for 6MV and 15MV photons on two commercial different linacs (TrueBeam and Clinac iX, Varian Medical Systems, Palo Alto, CA) and for a CyberKnife G4 (Accuray Inc., Sunnyvale, CA). The 1D array was used to measure output factors (OF), profiles and off axis correction factors (OACF) for the Iris CyberKnife variable collimator (5–60 mm). In addition, dose profiles (at the isocenter plane) were measured for multiple IMRT and SBRT treatment plans and compared with those obtained using EDR2radiographic film (Carestream Health, Rochester NY), a commercial 2D diode array and with the dose distribution calculated using a commercial TPS (Eclipse, Varian Medical Systems, Palo Alto, CA). Results: Due to the small pixel pitch of the detector, IMRT and SBRT plan profiles deviate from film measurements by less than 2%. Similarly, the 1D array exhibits better performance than the 2D diode array due to the larger (7 mm) pitch of that device. Iris collimator OFs measured using the 1D silicon array are in good agreement with the commissioning values obtained using a commercial stereotactic diode as well as with published data. Maximum deviations are < 3% for the smallest field (5 and 7.5mm) and below 1% for all other dimensions. Conclusion: We have demonstrated good performances of the array for commissioning of small photon fields and in patient QA, compared with diodes and film typically used in these clinical applications. The technology compares favorably with existing commercial solutions The presenting author is founded by a Marie Curie Early Initial Training Network Fellowship of the European Communitys Seventh Framework Programme under contract number (PITN-GA-2011-289198-ARDENT). The research activity is hosted by IBA Dosimetry, Gmbh.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2017

Development of a Full Ice-cream Cone Model for Halo Coronal Mass Ejections

It is essential to determine three-dimensional parameters (e.g., radial speed, angular width, and source location) of coronal mass ejections (CMEs) for the space weather forecast. In this study, we investigate which cone type represents a halo CME morphology using 29 CMEs (12 Solar and Heliospheric Observatory (SOHO) /Large Angle and Spectrometric Coronagraph (LASCO) halo CMEs and 17 Solar Terrestrial Relations Observatory ( STEREO )/Sun–Earth Connection Coronal and Heliospheric Investigation COR2 halo CMEs) from 2010 December to 2011 June. These CMEs are identified as halo CMEs by one spacecraft ( SOHO or one of STEREO A and B ) and limb ones by the other spacecraft (One of STEREO A and B or SOHO ). From cone shape parameters of these CMEs, such as their front curvature, we find that the CME observational structures are much closer to a full ice-cream cone type than a shallow ice-cream cone type. Thus, we develop a full ice-cream cone model based on a new methodology that the full ice-cream cone consists of many flat cones with different heights and angular widths to estimate the three-dimensional parameters of the halo CMEs. This model is constructed by carrying out the following steps: (1) construct a cone for a given height and angular width, (2) project the cone onto the sky plane, (3) select points comprising the outer boundary, and (4) minimize the difference between the estimated projection speeds with the observed ones. By applying this model to 12 SOHO /LASCO halo CMEs, we find that 3D parameters from our method are similar to those from other stereoscopic methods (i.e., a triangulation method and a Graduated Cylindrical Shell model).

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Opposite polarity programs regulate asymmetric subsidiary cell divisions in grasses

Grass stomata recruit lateral subsidiary cells (SCs), which are key to the unique stomatal morphology and the efficient plant-atmosphere gas exchange in grasses. Subsidiary mother cells (SMCs) strongly polarise before an asymmetric division forms a SC. Yet apart from a proximal polarity module that includes PANGLOSS1 (PAN1) and guides nuclear migration, little is known regarding the developmental processes that form SCs. Here, we used comparative transcriptomics of developing wild-type and SC-less bdmute leaves in the genetic model grass Brachypodium distachyon to identify novel factors involved in SC formation. This approach revealed BdPOLAR, which forms a novel, distal polarity domain in SMCs that is opposite to the proximal PAN1 domain. Both polarity domains are required for the formative SC division yet exhibit various roles in guiding pre-mitotic nuclear migration and SMC division plane orientation, respectively. Nonetheless, the domains are linked as the proximal domain controls polarisation of the distal domain. In summary, we identified two opposing polarity domains that coordinate the SC division, a process crucial for grass stomatal physiology.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2016

WE-H-207A-01: Computational Evaluation of High-Resolution 18F Positron Imaging Using Radioluminescence Microscopy with Lu2O3: Eu Thin-Film Scintillator

Purpose: Radioluminescence microscopy, an emerging and powerful tool for high resolution beta imaging, has been applied to molecular imaging of cellular metabolism to understand tumor biology. A novel thin-film (10 µm thickness) scintillator made of Lu{sub 2}O{sub 3}: Eu has been developed to enhance the system performance. However the advances of radioluminescence imaging with Lu{sub 2}O{sub 3}scintillator compared with that using conventional scintillator have not been explored theoretically to date. To validate the advantages of the thin-film scintillator, this study uses a novel computational simulation framework to evaluate the performance of radioluminescence microscopy using both conventional and thin-film scintillators. Methods: Numerical models for different stages of positron imaging are established. Positron from {sup 18}F passing through the scintillator and its neighbor structures are modeled by Monte-Carlo simulation using Geant4. The propagation and focus of photons by the microscope are modeled by convolution with a depth-varying point spread function generated by the Gibson-Lanni model. Photons focused on the detector plane are then captured and converted into electronic signals by an electron multiplication (EM) CCD camera, which is described by a photosensor model considering various noises and charge amplification. Results: The performance metrics of radioluminescence imaging with a thin-film Lu{sub 2}O{sub 3} and conventional CdWO{sub 4} scintillator are compared, including spatial resolution, sensitivity, positron track area and intensity. The spatial resolution of Lu{sub 2}O{sub 3} system can achieve 10 µm maximally, a 12 µm enhancement from that obtained from CdWO{sub 4} system. Meanwhile, the system with Lu{sub 2}O{sub 3} scintillator can provide a higher mean sensitivity: 40% compared with that (21.5%) obtained from CdWO{sub 4} system. Moreover, the simulation results are in good agreement with previous experimental measurements. Conclusion: This study provides a new theoretical understanding of our imaging system and has the potential to promote the development of radioluminescence microscopy for more reliable and robust application on the functional imaging of delicate biological structures. The authors acknowledge funding from NIH grant R01CA186275 and SBIR grant 1R43GM110888-01.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

Three-body resonances in the φ 4 theory

We study the properties of three-body resonances using a lattice complex scalar φ4 theory with two scalars, with parameters chosen such that one heavy particle can decay into three light ones. We determine the two- and three-body spectra for several lattice volumes using variational techniques, and then analyze them with two versions of the three-particle finite-volume formalism: the Relativistic Field Theory approach and the Finite-Volume Unitarity approach. We find that both methods provide an equivalent description of the energy levels, and we are able to fit the spectra using simple parametrizations of the scattering quantities. By solving the integral equations of the corresponding three-particle formalisms, we determine the pole position of the resonance in the complex energy plane and thereby its mass and width. We find very good agreement between the two methods at different values of the coupling of the theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

BlueSTEAl: A pair of silicon arrays and a zero-degree phoswich detector for studies of scattering and reactions in inverse kinematics

BlueSTEAl, the Blue (aluminum chamber of) Silicon TElescope Arrays for light nuclei, has been developed to study direct reactions in inverse kinematics, as well as scattering and breakup reactions using radioactive ion beams. It is a detector system consisting of a pair of annular silicon detector arrays and a zero-degree phoswich plastic scintillator. For typical binary reaction studies in inverse kinematics, light ions are detected by the Si array in coincidence with heavy recoils detected by the phoswich placed at the focal-plane of a zero-degree magnetic spectrometer. The Si array can also be used to detect light nuclei such as beryllium and carbon with clear isotope separation, while the phoswich can also be placed at zero degrees without a spectrometer and used as a high-efficiency beam counting monitor with particle identification capability at the rate of up to ~5 × 10 4 particles per second. This paper reports on the capabilities of BlueSTEAl as determined by recent experiments performed at the Texas A&M Cyclotron Institute. Furthermore, the device is also anticipated to be used in future experiments at other radioactive ion beam facilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗