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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 1,207 records · Page 67
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Low fractional volume superconductivity in single crystals of Pr{sub 4}Ni{sub 3}O{sub 10} under pressure

Magnetotransport measurements of P⁢r4⁢N⁢i3⁢O10 single crystals performed under externally applied pressures up to 73 GPa in diamond anvil cells with either KBr or Nujol oil as pressure media yield signatures of superconductivity with a maximum onset temperature of approximately 31 K. True zero resistance was not observed, consistent with a nonpercolating superconducting volume fraction. Magnetization measurements provided corroborating evidence of superconductivity, with a pressure-dependent diamagnetic signal occurring below the onset temperature, and an estimate from the absolute value of the susceptibility suggests a superconducting volume fraction on the order of 10%. We observe sample to sample variations in the magnitude and pressure dependence of 𝑇𝑐 as well as a dependence on the configuration of electrical contacts on a given sample. Possible causes of this behavior may be significant inhomogeneities in the pressure and/or damage to the samples induced by the pressure media as well as inhomogeneities in the crystals themselves. The results imply that our as-grown P⁢r4⁢N⁢i3⁢O10 single crystals are not bulk superconductors but that there is a minority structure present within the crystals that is indeed superconductin

Chen, Xinglong↗
DOE OSTI2015

Effects of chemical pressure on the magnetic ground states of the osmate double perovskites SrCaCoOs 6 and Ca 2 CoOsO 6

The magnetic ground state in the double perovskite system Sr 2-x Ca x CoOsO 6 changes from an antiferromagnet (x=0), to a spin glass (x=1), to a ferrimagnet (x=2) as the Ca content increases. Moreover, this crossover is driven by chemical pressure effects that control the relative strength of magnetic exchange interactions. The synthesis, crystal structure, and magnetism of SrCaCoOsO 6 and Ca 2 CoOsO 6 are investigated and compared with Sr 2 CoOsO 6 . Both compounds adopt a monoclinic crystal structure with rock-salt ordering of Co 2+ and Os 6+ and a - a - b + octahedral tilting, but the average Co–O–Os bond angle evolves from 158.0(3) in SrCaCoOsO 6 to 150.54(9)° in Ca 2 CoOsO 6 as the smaller Ca 2 + ion replaces Sr 2+ . And while this change may seem minor, it has a profound effect on the magnetism, changing the magnetic ground state from antiferromagnetic in Sr 2 CoOsO 6 (TN1=108K, T N2 =70K), to a spin glass in SrCaCoOsO 6 (T f1 =32K, T f2 =13K), to ferrimagnetic in Ca 2 CoOsO 6 (T C =145K). Finally, in the first two compounds the observation of two transitions is consistent with weak coupling between the Co and Os sublattices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Tetragonal magnetic phase in Ba 1 - x K x Fe 2 As 2 from x-ray and neutron diffraction

In this paper, combined neutron and x-ray diffraction experiments demonstrate the formation of a low-temperature minority magnetic tetragonal phase in Ba 0.76 K 0.24 Fe 2 As 2 in addition to the majority magnetic, orthorhombic phase. The coincident enhancement in the magnetic (1/2 1/2 1) peaks shows that this minority phase is of the same type that was observed in Ba 1-x Na x Fe 2 As 2 (0.24 ≤ x ≤ 0.28), in which the magnetic moments reorient along the c axis. This is evidence that the tetragonal magnetic phase is a universal feature of the hole-doped iron-based superconductors. Finally, the observations suggest that in this regime the energy levels of the C 2 and C 4 symmetric magnetic phases are very close.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Fission dynamics of 240Pu from saddle to scission and beyond

Calculations are presented for the time evolution of 240 Pu from the proximity of the outer saddle point until the fission fragments are well separated, using the time-dependent density functional theory extended to superfluid systems. We have tested three families of nuclear energy density functionals and found that all functionals exhibit a similar dynamics: The collective motion is highly dissipative and with little trace of inertial dynamics, due to the one-body dissipation mechanism alone. This finding justifies the validity of using the overdamped collective motion approach and to some extent the main assumptions in statistical models of fission. This conclusion is robust with respect to the nuclear energy density functional used. The configurations and interactions left out of the present theory framework only increase the role of the dissipative couplings. An unexpected finding is varying the pairing strength within a quite large range has only minor effects on the dynamics. We find notable differences in the excitation energy sharing between the fission fragments in the cases of spontaneous and induced fission. With increasing initial excitation energy of the fissioning nucleus, more excitation energy is deposited in the heavy fragment, in agreement with experimental data on average neutron multiplicities.

Bulgac, Aurel↗
DOE OSTI2015

Persistence of collective behavior at high spin in the N = 88 nucleus Tb 153

Excited states in the N = 88 nucleus 153 Tb were observed up to spin ~40 in an experiment utilizing the Gammasphere array. The 153 Tb states were populated in a weak α4n evaporation channel of the 37 Cl + 124 Sn reaction. Two previously known sequences were extended to higher spins, and a new decoupled structure was identified. The πh 11/2 band was observed in the spin region where other N = 88 isotopes exhibit effects of prolate to oblate shape changes leading to band termination along the yrast line, whereas 153 Tb displays a persistent collective behavior. Furthermore, minor perturbations of the very highest state in both signatures of this h 11/2 band are observed, which perhaps signal the start of the transition towards band termination.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

General relativistic simulations of collapsing binary neutron star mergers with Monte Carlo neutrino transport

Recent gravitational wave observations of neutron-star-neutron-star and neutron-star-black-hole binaries appear to indicate that massive neutron stars may not be too uncommon in merging systems. These discoveries have led to an increased interest in the simulation of merging compact binaries involving massive stars. In this paper, we present a first set of evolution of massive neutron star binaries using Monte Carlo radiation transport for the evolution of neutrinos. Here, we study a range of systems, from nearly symmetric binaries that collapse to a black hole before forming a disk or ejecting material, to more asymmetric binaries in which tidal disruption of the lower mass star leads to the production of more interesting postmerger remnants. For the latter type of systems, we additionally study the impact of viscosity on the properties of the outflows, and compare our results to two recent simulations of identical binaries performed with the whiskyTHC code. We find agreement on the black hole properties, disk mass, and mass and velocity of the outflows within expected numerical uncertainties, and some minor but noticeable differences in the evolution of the electron fraction when using a subgrid viscosity model, with viscosity playing a more minor role in our simulations. The method used to account for r-process heating in the determination of the outflow properties appears to have a larger impact on our result than those differences between numerical codes. We also use the simulation with the most ejected material to verify that our newly implemented Lagrangian tracers provide a reasonable sampling of the matter outflows as they leave the computational grid. We note that, given the lack of production of hot outflows in these mergers, the main role of neutrinos in these systems is to set the composition of the postmerger remnant. One of the main potential uses of our simulations is, thus, as improved initial conditions for longer evolutions of such remnants.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

Measurement of event shapes in pp̄ collisions at √s=1.96 TeV

A study of event-shape observables in proton-antiproton collisions at √s=1.96 TeV is presented. The data for this analysis were recorded by the CDF II Detector at the Tevatron Collider. The variables studied are the transverse thrust and thrust minor, both defined in the plane perpendicular to the beam direction. The observables are measured using energies from unclustered calorimeter cells. In addition to studies of the differential distributions, we present the dependence of event-shape mean values on the leading-jet transverse energy. Data are compared with pythia Tune A and to resummed parton-level predictions that were matched to fixed-order results at next-to-leading-order (NLO) accuracy (NLO+NLL). Predictions from pythia Tune A agree fairly well with the data. However, the underlying event contributes significantly to these observables, making it difficult to make direct comparisons to the NLO+NLL predictions, which do not account for the underlying event. To overcome this difficulty, we introduce a new observable, a weighted difference of the mean values of the thrust and thrust minor, which is less sensitive to the underlying event, allowing for a comparison with NLO+NLL. Both pythia Tune A and the NLO+NLL calculations agree well within the 20% theoretical uncertainty with the data for this observable, indicating that perturbative QCD successfully describes shapes of the hadronic final states.

Aaltonen, T.↗
DOE OSTI2018

Electronic structure of lanthanide scandates

Here, x-ray photoelectron spectroscopy, ultraviolet photoelectron spectroscopy, and density functional theory calculations were used to study the electronic structure of three lanthanide scandates: GdScO 3 , TbScO 3 , and DyScO 3 . X-ray photoelectron spectra simulated from first-principles calculations using a combination of on-site hybrid and GGA + U methods were found to be in good agreement with experimental x-ray photoelectron spectra. The hybrid method was used to model the ground state electronic structure and the GGA + U method accounted for the shift of valence state energies due to photoelectron emission via a Slater-Janak transition state approach. From these results, the lanthanide scandate valence bands were determined to be composed of Ln4 f , O2 p , and Sc3 d states, in agreement with previous work. However, contrary to previous work the minority Ln4 f states were found to be located closer to, and in some cases at, the valence band maximum. This suggests that minority Ln4 f electrons may play a larger role in lanthanide scandate properties than previously thought.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Exploring composition mixing in kilonova ejecta with ray-by-ray simulations

Binary neutron star merger (BNSM) ejecta are considered a primary repository of r-process nucleosynthesis and a source of the observed heavy-element abundances. We implement composition mixing into ray-by-ray radiation-hydrodynamic simulations of BNSM ejecta, coupled with an online nuclear network (NN). We model mixing via a gradient-based mixing approximation that evolves simultaneously with the hydrodynamics. Here, we find that mixing occurs in regions where the electron fraction changes rapidly. While mixing smooths composition gradients in transition regions, it has a negligible impact on the heavy-element yields. This is because the primary r-process site (the equatorial ejecta) is initially homogeneous in free neutrons, leaving no strong gradients for mixing to act upon. In each angular ray, the abundances of the most produced elements are robust under mixing, while the less abundant ones are more affected. The total global abundances change only slightly from mixing, since each angular ray contributes its most abundant elements. Furthermore, the predicted kilonova light curves show only minor reddening, with differences below the detectability of state-of-the-art telescopes. In general, we do not observe significant effects from mixing in the time span of the r-process. Consequently, mixing only leads to minor variations in abundances and light curves in ray-by-ray simulations.

Explosive burning↗
DOE OSTI2012

Structures of NodZ [alpha]1,6-fucosyltransferase in complex with GDP and GDP-fucose

Rhizobial NodZ {alpha}1,6-fucosyltransferase ({alpha}1,6-FucT) catalyzes the transfer of the fucose (Fuc) moiety from guanosine 5'-diphosphate-{beta}-L-fucose to the reducing end of the chitin oligosaccharide core during Nod-factor (NF) biosynthesis. NF is a key signaling molecule required for successful symbiosis with a legume host for atmospheric nitrogen fixation. To date, only two {alpha}1,6-FucT structures have been determined, both without any donor or acceptor molecule that could highlight the structural background of the catalytic mechanism. Here, the first crystal structures of {alpha}1,6-FucT in complex with its substrate GDP-Fuc and with GDP, which is a byproduct of the enzymatic reaction, are presented. The crystal of the complex with GDP-Fuc was obtained through soaking of native NodZ crystals with the ligand and its structure has been determined at 2.35 {angstrom} resolution. The fucose residue is exposed to solvent and is disordered. The enzyme-product complex crystal was obtained by cocrystallization with GDP and an acceptor molecule, penta-N-acetyl-L-glucosamine (penta-NAG). The structure has been determined at 1.98 {angstrom} resolution, showing that only the GDP molecule is present in the complex. In both structures the ligands are located in a cleft formed between the two domains of NodZ and extend towards the C-terminal domain, but their conformations differ significantly. The structures revealed that residues in three regions of the C-terminal domain, which are conserved among {alpha}1,2-, {alpha}1,6- and protein O-fucosyltransferases, are involved in interactions with the sugar-donor molecule. There is also an interaction with the side chain of Tyr45 in the N-terminal domain, which is very unusual for a GT-B-type glycosyltransferase. Only minor conformational changes of the protein backbone are observed upon ligand binding. The only exception is a movement of the loop located between strand {beta}C2 and helix {alpha}C3. In addition, there is a shift of the {alpha}C3 helix itself upon GDP-Fuc binding.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Automating crystallographic structure solution and refinement of protein–ligand complexes

A software system for automated protein–ligand crystallography has been implemented in the Phenix suite. This significantly reduces the manual effort required in high-throughput crystallographic studies. High-throughput drug-discovery and mechanistic studies often require the determination of multiple related crystal structures that only differ in the bound ligands, point mutations in the protein sequence and minor conformational changes. If performed manually, solution and refinement requires extensive repetition of the same tasks for each structure. To accelerate this process and minimize manual effort, a pipeline encompassing all stages of ligand building and refinement, starting from integrated and scaled diffraction intensities, has been implemented in Phenix. The resulting system is able to successfully solve and refine large collections of structures in parallel without extensive user intervention prior to the final stages of model completion and validation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Multi-element effects on arsenate accumulation in a geochemical matrix determined using µ-XRF, µ-XANES and spatial statistics

Soils regulate the environmental impacts of trace elements, but direct measurements of reaction mechanisms in these complex, multi-component systems can be challenging. The objective of this work was to develop approaches for assessing effects of co-localized geochemical matrix elements on the accumulation and chemical speciation of arsenate applied to a soil matrix. Synchrotron X-ray fluorescence microprobe (µ-XRF) images collected across 100 µm × 100 µm and 10 µm × 10 µm regions of a naturally weathered soil sand-grain coating before and after treatment with As(V) solution showed strong positive partial correlations ( r ' = 0.77 and 0.64, respectively) between accumulated As and soil Fe, with weaker partial correlations ( r ' > 0.1) between As and Ca, and As and Zn in the larger image. Spatial and non-spatial regression models revealed a dominant contribution of Fe and minor contributions of Ca and Ti in predicting accumulated As, depending on the size of the sample area analyzed. Time-of-flight secondary ion mass spectrometry analysis of an area of the sand grain showed a significant correlation ( r = 0.51) between Fe and Al, so effects of Fe versus Al (hydr)oxides on accumulated As could not be separated. Fitting results from 25 As K -edge microscale X-ray absorption near-edge structure (µ-XANES) spectra collected across a separate 10 µm × 10 µm region showed ~60% variation in proportions of Fe(III) and Al(III)-bound As(V) standards, and fits to µ-XANES spectra collected across the 100 µm × 100 µm region were more variable. We find that, consistent with insights from studies on model systems, the results obtained here indicate a dominance of Fe and possibly Al (hydr)oxides in controlling As(V) accumulation within microsites of the soil matrix analyzed, but the analyses inferred minor augmentation from co-localized Ti, Ca and possibly Zn.

58 GEOSCIENCES↗
DOE OSTI2018

Moving Beyond p-Type mc-Si: Quantified Measurements of Iron Content and Lifetime of Iron-Rich Precipitates in n-Type Silicon

N-type multicrystalline silicon (mc-Si) is a promising alternative to the dominant p-type mc-Si for solar cells because it combines the cost advantages of mc-Si while benefiting from higher tolerance to transition metal contamination. A detailed understanding of the relative roles of point defect and precipitated transition metals has enabled advanced processing and high minority carrier lifetimes in p-type mc-Si. This contribution extends that fundamental understanding to Fe contamination in n-type mc-Si, helping enable processing of this material into an economical and high-performance photovoltaic device. Finally, by directly correlating micro-photoluminescence-based minority carrier lifetime mapping and synchrotron-based micro-X-ray fluorescence mapping of Fe-rich precipitates, we develop a quantitative, physical understanding of the recombination activity of Fe-rich precipitates in n-type mc-Si.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Influence of Tabula Rasa on Process- and Light-Induced Degradation of Solar Cells Fabricated From Czochralski Silicon

Monocrystalline Si solar cells are fabricated from Czochralski (Cz) Si, which contains 10 17 –10 18 cm -3 oxygen atoms. Cz Si undergoes degradation during high-temperature thermal processing steps, such as dopant diffusion to form the p - n junction. This degradation in the bulk minority carrier lifetime can be related to the formation of oxygen precipitates. We found that a high-temperature annealing process known as tabula rasa (TR) not only mitigates process-induced degradation via oxygen precipitate nuclei dissolution, but also modifies subsequent light-induced degradation. We report on the bulk carrier lifetime of n - and p -type Cz Si after TR, which homogenizes the interstitial oxygen in the bulk Si to its monoatomic form in either an N 2 or O 2 environment. A control sample, which was not subjected to a TR processing step, experienced severe process-induced degradation during a boron emitter thermal budget as oxygen precipitates were formed in the Si bulk. These precipitates could be imaged using photoluminescence. Additionally, samples that underwent a TR processing step prior to the boron emitter thermal budget show efficient gettering of metallic impurities compared to the control sample, which showed a decline in the implied open-circuit voltage after the gettering step. Furthermore, modification of the interstitial oxygen bonding by TR had a strong effect on the light-induced degradation kinetics. Instead of a typically observed monotonic decrease, minority carrier lifetime increases first, followed by a nonmonotonic decrease over a ~20 h period. Finally, we conclude that by modifying the interstitial oxygen bonding via TR pretreatment, p -type Cz Si wafers become substantially resistant to harsh solar cell processes and strongly modified light-induced degradation, which would open alternative ways to mitigate this degradation mechanism.

14 SOLAR ENERGY↗
DOE OSTI2024

Improved VOC in RbF-Treated Cu(In,Ga)Se2 Solar Cells via Passivation of Recombination Centers

Cu(In,Ga)Se 2 (CIGS) solar cells have benefited in recent years from the addition of heavy alkali elements, such as Rb, which increase the solar cell open-circuit voltage ( V OC ). To investigate the source of this improvement, here, we compare samples with and without Rb to perform a quantitative comparison of electronic defects and minority carrier lifetime. Deep-level transient and optical spectroscopy measurements were performed on two sets of rubidium fluoride (RbF)-treated and untreated CIGS, and three distinct traps were identified regardless of RbF treatment. The RbF treatment was found to reduce the concentration of the H2 trap, which was previously found to act as a recombination center and is located preferentially at CIGS grain boundaries. Time-resolved photoluminescence measurements showed an increase in effective lifetime after RbF and nearly all lifetime improvement resulted from reductions in bulk recombination. The observed V OC improvement is well correlated with increased minority carrier lifetime and acceptor concentration, which led to increases and decreases in electron and hole quasi-Fermi levels, respectively.

Cu(In Ga)Se2 (CIGS)↗
DOE OSTI2024

Battery Degradation Modeling in Hybrid Power Plants: An Island System Unit Commitment Study: Preprint

As hybrid power plants (HPPs), such as photovoltaic (PV) and battery combinations, become increasingly important in power systems with high renewable energy penetration to address PV variability and ensure grid stability. This paper focuses on the urgent need to model the coordination between PV and battery systems in HPPs while accounting for battery degradation. We present a generation scheduling model that explicitly incorporates PV-battery hybridization in the unit commitment problem. Moreover, the cost function of the HPP scheduling problem endogenously considers battery degradation with adjustable weights to strike a balance between minimizing production costs and prolonging battery life, particularly when providing energy arbitrage and ancillary services. Using a realistic island system simulation, we demonstrate that accounting for battery degradation in the scheduling problem can significantly extend battery life with only minor additional production costs.

battery degradation↗
DOE OSTI2011

Influence of Damp Heat on the Electrical, Optical, and Morphological Properties of Encapsulated CuInGaSe2 Devices

CuInGaSe{sub 2} (CIGS) devices, encapsulated with different backsheets having different water vapor transmission rates (WVTR), were exposed to damp heat (DH) at 85 C and 85% relative humidity (RH) and characterized periodically to understand junction degradation induced by moisture ingress. Performance degradation of the devices was primarily driven by an increase in series resistance within first 50 h of exposure, resulting in a decrease in fill factor and, accompanied loss in carrier concentration and widening of depletion width. Surface analysis of the devices after 700-h DH exposure showed the formation of Zn(OH){sub 2} from hydrolysis of the Al-doped ZnO (AZO) window layer by the moisture, which was detrimental to the collection of minority carriers. Minority carrier lifetimes observed for the CIGS devices using time resolved photoluminescence (TRPL) remained relatively long after DH exposure. By etching the DH-exposed devices and re-fabricating with new component layers, the performance of reworked devices improved significantly, further indicating that DH-induced degradation of the AZO layer and/or the CdS buffer was the primary performance-degrading factor.

14 SOLAR ENERGY↗
DOE OSTI2016

Selective Area Growth of GaAs on Si Patterned Using Nanoimprint Lithography

Heteroepitaxial selective area growth (SAG) of GaAs on patterned Si substrates is a potential low-cost approach to integrate III-V and Si materials for tandem or multijunction solar cells. The use of nanoscale openings in a dielectric material can minimize nucleation-related defects and allow thinner buffer layers to be used to accommodate lattice mismatch between Si and an epitaxial III-V layer. For photovoltaic applications, the cost of patterning and growth, as well as the impact on the performance of the Si bottom cell must be considered. We present preliminary results on the use of soft nanoimprint lithography (SNIL) to create patterned nucleation templates for the heteroepitaxial SAG of GaAs on Si. We demonstrate that SNIL patterning of passivating layers on the Si substrate improves measured minority carrier properties relative to unprotected Si. Cost modeling of the SNIL process shows that adding a patterning step only adds a minor contribution to the overall cost of a tandem III-V/Si solar cell, and can enable significant savings if it enables thinner buffer layers.

14 SOLAR ENERGY↗