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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Stoichiometry of the Core Determines the Electronic Structure of Core-Shell III-V/II-VI Nanoparticles.

Recently, III-V quantum dots (QDs) emerged as an environmentally friendly alternative to CdSe; however, they exhibit broader emission spectra and inferior photoluminescence quantum yield. Here, we report a computational study of the optoelectronic properties of InxPz and InxGayPz QDs interfaced with zinc chalcogenide shells. Using density functional theory, we show that fine-tuning the composition of the core is critical to achieving narrow emission lines. We show that core-shell nanoparticles, where the core has the same diameter but different stoichiometries, may absorb and emit at different wavelengths, leading to broad absorption and emission spectra. The value of the fundamental gap of the core-shell particles depends on the ratio between the number of group III and P atoms in the core and is maximized for the 1:1 composition. We also show that the interplay between quantum confinement and strain determines the difference in the electronic properties of III-V QDs interfaced with ZnS or ZnSe shells.

Rusishvili, Mariami↗
DOE OSTI2022

Coaxial Ceramic Direct Ink Writing on Heterogenous and Rough Surfaces: Investigation of Core–Shell Interactions

In this work, coaxial conductor–ceramic direct ink writing enables the printing of sensitive or encapsulated materials onto heterogeneous and rough substrates. While encasing the core fluid within a stiff ceramic shell, continuity may be maintained, even while printing onto conventionally challenging substrates. Here, we report the development of a coaxial ceramic direct ink writing suite and explore coflow interrelationships based on microfluidic principles. A coaxial nozzle is designed to facilitate the coextrusion of an alumina shell, whereas indium–tin-oxide inks constitute the core. In this manner, a core–shell ceramic element may be printed onto rough substrates for future high-temperature applications. Colloidal inks are engineered to provide the required rheological and sintering performance. Moreover, flow simulations in conjunction with microfluidic coflow principles are used to explore the coaxial printing processing space, thus controlling the core–shell architectures. Physical modeling is further used to analyze core deformations and eccentricity. As a result, simulations are validated experimentally, and the analyses are used to deposit coaxial ceramic features onto heterogeneous, high-temperature ceramic substrates.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2013

Strength of iron at core pressures and evidence for a weak Earth’s inner core

The strength of iron at extreme conditions is crucial information for interpreting geophysical observations of the Earth’s core and understanding how the solid inner core deforms. However, the strength of iron, on which deformation depends, is challenging to measure and accurately predict at high pressure. Here we present shear strength measurements of iron up to pressures experienced in the Earth’s core. Hydrostatic X-ray spectroscopy and non-hydrostatic radial X-ray diffraction measurements of the deviatoric strain in hexagonally close-packed iron uniquely determine its shear strength to pressures above 200 GPa at room temperature. Applying numerical modelling of the rheologic behaviour of iron under pressure, we extrapolate our experimental results to inner-core pressures and temperatures, and find that the bulk shear strength of hexagonally close-packed iron is only ~ 1 GPa at the conditions of the Earth’s centre, 364 GPa and 5,500 K. This suggests that the inner core is rheologically weak, which supports dislocation creep as the dominant creep mechanism influencing deformation.

Gleason, A. E.↗
DOE OSTI2014

Oxide shell reduction and magnetic property changes in core-shell Fe nanoclusters under ion irradiation

Ion irradiation effects are studied on the Fe-based core-shell nanocluster (NC) films with core as Fe and shell as Fe{sub 3}O{sub 4}/Fe{sub 3}N. These NC films were deposited on Si substrates to thickness of ∼0.5 μm using a NC deposition system. The films were irradiated at room temperature with 5.5 MeV Si{sup 2+} ions to ion fluences of 10{sup 15} and 10{sup 16} ions/cm{sup 2}. It is found that the irradiation induces grain growth, Fe valence reduction in the shell, and crystallization or growth of Fe{sub 3}N. The film retained its Fe-core and its ferromagnetic properties after irradiation. The nature and mechanism of oxide shell reduction and composition dependence after irradiation were studied by synthesizing additional NC films of Fe{sub 3}O{sub 4} and FeO + Fe{sub 3}N and irradiating them under the same conditions. The presence of nanocrystalline Fe is found to be a major factor for the oxide shell reduction. The surface morphologies of these films show dramatic changes in the microstructures due to cluster growth and agglomeration as a result of ion irradiation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Electrical current leakage and open-core threading dislocations in AlGaN-based deep ultraviolet light-emitting diodes

Electrical current transport through leakage paths in AlGaN-based deep ultraviolet (DUV) light-emitting diodes (LEDs) and their effect on LED performance are investigated. Open-core threading dislocations, or nanopipes, are found to conduct current through nominally insulating Al{sub 0.7}Ga{sub 0.3}N layers and limit the performance of DUV-LEDs. A defect-sensitive phosphoric acid etch reveals these open-core threading dislocations in the form of large, micron-scale hexagonal etch pits visible with optical microscopy, while closed-core screw-, edge-, and mixed-type threading dislocations are represented by smaller and more numerous nanometer-scale pits visible by atomic-force microscopy. The electrical and optical performances of DUV-LEDs fabricated on similar Si-doped Al{sub 0.7}Ga{sub 0.3}N templates are found to have a strong correlation to the density of these nanopipes, despite their small fraction (<0.1% in this study) of the total density of threading dislocations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Double core hole valence-to-core x-ray emission spectroscopy: A theoretical exploration using time-dependent density functional theory

With the help of newly developed X-ray free-electron laser (XFEL) sources, creating double core holes (DCHs) simultaneously at the same or different atomic sites in a molecule has now become possible. DCH X-ray emission is a new form of X-ray nonlinear spectroscopy that can be studied with a XFEL. Here in this paper, we computationally explore the metal K-edge valence-to-core (VtC) X-ray emission spectroscopy (XES) of metal/metal and metal/ligand DCH states in a series of transition metal complexes with time-dependent density functional theory. The simulated DCH VtC-XES signals are compared with conventional single core hole (SCH) XES signals. The energy shifts and intensity changes of the DCH emission lines with respect to the corresponding SCH-XES features are fingerprints of the coupling between the second core hole and the occupied orbitals around the DCHs that contain important chemical bonding information of the complex. The difference between delocalized/localized core hole models on DCH VtC-XES is also briefly discussed. We theoretically demonstrate that DCH XES provides subtle information on the local electronic structure around metal centers in transition metal complexes beyond conventional linear XES. In conclusion, our predicted changes from calculations between SCH-XES and DCH-XES features should be detectable with modern XFEL sources.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

INTERPLAY OF NEUTRINO OPACITIES IN CORE-COLLAPSE SUPERNOVA SIMULATIONS

We have conducted a series of numerical experiments using spherically symmetric, general relativistic, neutrino radiation hydrodynamics with the code Agile-BOLTZTRAN to examine the effects of modern neutrino opacities on the development of supernova simulations. We test the effects of opacities by removing opacities or by undoing opacity improvements for individual opacities and groups of opacities. We find that improvements to electron capture (EC) on nuclei, namely EC on an ensemble of nuclei using modern nuclear structure models rather than the simpler independent-particle approximation (IPA) for EC on a mean nucleus, plays the most important role during core collapse of all tested neutrino opacities. Low-energy neutrinos emitted by modern nuclear EC preferentially escape during collapse without the energy downscattering on electrons required to enhance neutrino escape and deleptonization for the models with IPA nuclear EC. During shock breakout the primary influence on the emergent neutrinos arises from non-isoenergetic scattering (NIS) on electrons. For the accretion phase, NIS on free nucleons and pair emission by e {sup +} e {sup -} annihilation have the largest impact on the neutrino emission and shock evolution. Other opacities evaluated, including nucleon-nucleon bremsstrahlung and especially neutrino-positron scattering, have little measurable impact on neutrino emission or shock dynamics. Modern treatments of nuclear EC, e {sup +} e {sup -}-annihilation pair emission, and NIS on electrons and free nucleons are critical elements of core-collapse simulations of all dimensionality.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

ON THE INTERNAL DYNAMICS OF STARLESS CORES: STABILITY OF STARLESS CORES WITH INTERNAL MOTIONS AND COLLAPSE DYNAMICS

In order to understand the collapse dynamics of observed low-mass starless cores, we revise the conventional stability condition of hydrostatic Bonnor-Ebert spheres to take internal motions into account. Because observed starless cores resemble Bonnor-Ebert density structures, the stability and dynamics of the starless cores are frequently analyzed by comparing to the conventional stability condition of a hydrostatic Bonnor-Ebert sphere. However, starless cores are not hydrostatic but have observed internal motions. In this study, we take gaseous spheres with a homologous internal velocity field and derive stability conditions of the spheres utilizing a virial analysis. We propose two limiting models of spontaneous gravitational collapse: the collapse of critical Bonnor-Ebert spheres and uniform density spheres. The collapse of these two limiting models is intended to provide the lower and the upper limits, respectively, of the infall speeds for a given density structure. The results of our study suggest that the stability condition sensitively depends on internal motions. A homologous inward motion with a transonic speed can reduce the critical size compared to the static Bonnor-Ebert sphere by more than a factor of two. As an application of the two limiting models of spontaneous gravitational collapse, we compare the density structures and infall speeds of the observed starless cores L63, L1544, L1689B, and L694-2 to the two limiting models. L1689B and L694-2 seem to have been perturbed to result in faster infall motions than for spontaneous gravitational collapse.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

A dynamically collapsing core and a precursor of a core in a filament supported by turbulent and magnetic pressures

To study physical properties of the natal filament gas around the cloud core harboring an exceptionally young low-mass protostar GF 9-2, we carried out J = 1-0 line observations of {sup 12}CO, {sup 13}CO, and C{sup 18}O molecules using the Nobeyama 45 m telescope. The mapping area covers ∼ one-fifth of the whole filament. Our {sup 13}CO and C{sup 18}O maps clearly demonstrate that the core formed at the local density maxima of the filament, and the internal motions of the filament gas are totally governed by turbulence with Mach number of ∼2. We estimated the scale height of the filament to be H = 0.3-0.7 pc, yielding the central density of n {sub c} = 800-4200 cm{sup –3}. Our analysis adopting an isothermal cylinder model shows that the filament is supported by the turbulent and magnetic pressures against the radial and axial collapse due to self-gravity. Since both the dissipation timescales of the turbulence and the transverse magnetic fields can be comparable to the free-fall time of the filament gas of 10{sup 6} yr, we conclude that the local decay of the supersonic turbulence and magnetic fields made the filament gas locally unstable, hence making the core collapse. Furthermore, we newly detected a gas condensation with velocity width enhancement to ∼0.3 pc southwest of the GF 9-2 core. The condensation has a radius of ∼0.15 pc and an LTE mass of ∼5 M {sub ☉}. Its internal motion is turbulent with Mach number of ∼3, suggesting a gravitationally unbound state. Considering the uncertainties in our estimates, however, we propose that the condensation is a precursor of a cloud core, which would have been produced by the collision of the two gas components identified in the filament.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Identification of the core set of carbon-associated genes in a bioenergy grassland soil

Despite the central role of soil microbial communities in global carbon (C) cycling, little is known about soil microbial community structure and even less about their metabolic pathways. Efforts to characterize soil communities often focus on identifying differences in gene content across environmental gradients, but an alternative question is what genes are similar in soils. These genes may indicate critical species or potential functions that are required in all soils. Here we identified the “core” set of C cycling sequences widely present in multiple soil metagenomes from a fertilized prairie (FP). Of 226,887 sequences associated with known enzymes involved in the synthesis, metabolism, and transport of carbohydrates, 843 were identified to be consistently prevalent across four replicate soil metagenomes. This core metagenome was functionally and taxonomically diverse, representing five enzyme classes and 99 enzyme families within the CAZy database. Though it only comprised 0.4% of all CAZy-associated genes identified in FP metagenomes, the core was found to be comprised of functions similar to those within cumulative soils. The FP CAZy-associated core sequences were present in multiple publicly available soil metagenomes and most similar to soils sharing geographic proximity. In soil ecosystems, where high diversity remains a key challenge for metagenomic investigations, these core genes represent a subset of critical functions necessary for carbohydrate metabolism, which can be targeted to evaluate important C fluxes in these and other similar soils.

Howe, Adina↗
DOE OSTI2016

Massive quiescent cores in orion. VI. The internal structures and a candidate of transiting core in NGC 2024 filament

We present a multiwavelength observational study of the NGC 2024 filament using infrared to submillimeter continuum and the NH{sub 3} (1,1) and (2,2) inversion transitions centered on FIR-3, the most massive core therein. FIR-3 is found to have no significant infrared point sources in the Spitzer/IRAC bands. But the NH{sub 3} kinetic temperature map shows a peak value at the core center with T{sub k}=25 K, which is significantly higher than the surrounding level (T{sub k} = 15–19 K). Such internal heating signature without an infrared source suggests an ongoing core collapse possibly at a transition stage from first hydrostatic core (FHSC) to protostar. The eight dense cores in the filament have dust temperatures between 17.5 and 22 K. They are much cooler than the hot ridge (T{sub d}∼55 K) around the central heating star IRS-2b. Comparison with a dust heating model suggests that the filament should have a distance of 3–5 pc from IRS-2b. This value is much larger than the spatial extent of the hot ridge, suggesting that the filament is spatially separated from the hot region along the line of sight.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

Flux harmonics in large SFR cores in relation with core characteristics such as power peaks

Designing future Sodium Fast Reactors (SFR) requires enhancing their operational performance and reducing the probability to go into core disruption. As a consequence of these constraints, these novel reactors exhibit rather unusual features compared to past designs. The cores are much larger with rather flat shape. The consequences of that shape on the core characteristics deserve to be studied. The approach taken in this paper is to calculate the eigenvalue associated to the first harmonic and its associated flux. It is demonstrated that these values are linked to some core features, in particular, those sensitive to spatial effects such as power peaks induced by the movement of control rods. The uncertainty associated to these characteristics is being tentatively studied and guidelines for further studied are being identified. In the development strategy of these new SFR designs, a first demonstration plant of limited installed power (around 1500 MWth) will have to be built first. Identifying the possibility of going later to higher power plants (around 3600 MWth) without facing new challenges is an important criterion for designing such a plant. That strategy is being studied, in this paper, focusing on some rather frequent initiator such as the inadvertent control rod withdrawal for different core sizes with the help of the perturbation theory and the flux harmonics. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2016

Freestanding three-dimensional core–shell nanoarrays for lithium-ion battery anodes

Here, structural degradation and low conductivity of transition-metal oxides lead to severe capacity fading in lithium-ion batteries. Recent efforts to solve this issue have mainly focused on using nanocomposites or hybrids by integrating nanosized metal oxides with conducting additives. Here we design specific hierarchical structures and demonstrate their use in flexible, large-area anode assemblies. Fabrication of these anodes is achieved via oxidative growth of copper oxide nanowires onto copper substrates followed by radio-frequency sputtering of carbon-nitride films, forming freestanding three-dimensional arrays with core–shell nano-architecture. Cable-like copper oxide/carbon-nitride core–shell nanostructures accommodate the volume change during lithiation-delithiation processes, the three-dimensional arrays provide abundant electroactive zones and electron/ion transport paths, and the monolithic sandwich-type configuration without additional binders or conductive agents improves energy/power densities of the whole electrode.

25 ENERGY STORAGE↗
DOE OSTI2021

Computational study of the effect of core–skin structure on the mechanical properties of carbon nanofibers

The effect of the core–skin structure on the mechanical properties of carbon nanofibers is investigated in large-scale molecular dynamics simulations of tensile deformation of carbon nanofibers with the core–skin and homogeneous structures. Contrary to an established notion of the deleterious effect of the skin layer on the strength of carbon fibers, the presence of a high-quality skin layer is found to increase both the Young’s modulus and tensile strength of the nanofiber. A detailed analysis of the fracture process indicates that the nanofiber strengthening is related to the ability of skin layer to suppress crack nucleation at the core–skin interface. Furthermore, the computational predictions suggest that the design of new approaches to carbon fiber manufacturing and processing leading to the generation of a high-quality skin layer while avoiding the introduction of structural defects at the core–skin interface may yield a significant enhancement of the mechanical properties of carbon fibers.

36 MATERIALS SCIENCE↗
DOE OSTI2019

The effect of core composition on iron isotope fractionation between planetary cores and mantles

We have conducted high-pressure, high-temperature isotope exchange experiments between molten silicate and molten Fe–Si–C-alloys to constrain the effect of Si on equilibrium Fe isotope fractionation during planetary core formation. The values of Δ 57 Fe Metal-Silicate at 1850 °C and 1 GPa determined by high-resolution MC-ICP-MS in this study range from -0.013 ± 0.054‰ (2SE) to 0.072 ± 0.085‰ with 1.34–8.14 atom % Si in the alloy, respectively. These results, although not definitive on their own, are consistent with previous experimental results from our group and a model in which elements that substitute for Fe atoms in the alloy structure (i.e., Ni, S, and Si) induce a fractionation of Fe isotopes between molten silicate and molten Fe-alloys during planetary differentiation. Using in situ synchrotron X-ray diffraction data for molten Fe-rich alloys from the literature, we propose a model to explain this fractionation behavior in which impurity elements in Fe-alloys cause the nearest neighbor atomic distances to shorten, thereby stiffening metallic bonds and increasing the preference of the alloy for heavy Fe isotopes relative to the silicate melt. This fractionation results in the bulk silicate mantles of the smaller terrestrial planets and asteroids becoming isotopically light relative to chondrites, with an enrichment of heavy Fe isotopes in their cores, consistent with magmatic iron meteorite compositions. Our model predicts a bulk silicate mantle $δ^{57}$Fe ranging from -0.01‰ to -0.12‰ for the Moon, -0.06‰ to -0.33‰ for Mars, and -0.08‰ to -0.33‰ for Vesta. Independent estimates of the $δ^{57}$Fe of primitive mantle source regions that account for Fe isotope fractionation during partial melting agree well with these ranges for all three planetary bodies and suggest that Mars and Vesta have cores with impurity (i.e., Ni, S, Si) abundances near the low end of published ranges. Therefore, we favor a model in which core formation results in isotopically light bulk silicate mantles for the Moon, Mars, and Vesta. The processes of magma ocean crystallization, mantle partial melting, and fractional crystallization of mantle-derived melts are all likely to result in heavy Fe isotope enrichment in the melt phase, which can explain why basaltic samples from these planetary bodies have variable Fe values consistently heavier than our bulk mantle estimates. Additionally, we find no clear evidence that Fe isotopes were fractionated to a detectable level by volatile depletion processes during or after planetary accretion, although it cannot be ruled out.

58 GEOSCIENCES↗
DOE OSTI2016

An assessment of coupling algorithms for nuclear reactor core physics simulations

This paper evaluates the performance of multiphysics coupling algorithms applied to a light water nuclear reactor core simulation. The simulation couples the k-eigenvalue form of the neutron transport equation with heat conduction and subchannel flow equations. We compare Picard iteration (block Gauss–Seidel) to Anderson acceleration and multiple variants of preconditioned Jacobian-free Newton–Krylov (JFNK). The performance of the methods are evaluated over a range of energy group structures and core power levels. A novel physics-based approximation to a Jacobian-vector product has been developed to mitigate the impact of expensive on-line cross section processing steps. Numerical simulations demonstrating the efficiency of JFNK and Anderson acceleration relative to standard Picard iteration are performed on a 3D model of a nuclear fuel assembly. Both criticality (k-eigenvalue) and critical boron search problems are considered.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Reducing Iridium Loading in Oxygen Evolution Reaction Electrocatalysts Using Core–Shell Particles with Nitride Cores

Here, the oxygen evolution reaction (OER) has broad applications in electrochemical devices, but it often requires expensive and scarce Ir-based catalysts in acid electrolyte. Presented here is a framework to reduce Ir loading by combining core–shell iridium/metal nitride morphologies using in situ experiments and density functional theory (DFT) calculations. Several group VIII transition metal (Fe, Co, and Ni) nitrides are studied as core materials, with Ir/Fe 4 N core–shell particles showing enhancement in both OER activity and stability. In situ X-ray absorption fine structure measurements are used to determine the structure and stability of the core–shell catalysts under OER conditions. DFT calculations are used to demonstrate adsorbate binding energies as descriptors of the observed activity trends.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗