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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Extracting Inelastic Scattering Cross Sections for Finite and Aperiodic Materials from Electronic Dynamics Simulations

Explicit time-dependent electronic structure theory methods are increasingly prevalent in the areas of condensed matter physics and quantum chemistry, with the broad-band optical absorptivity of molecular and small condensed-phase systems nowadays routinely studied with such approaches. Here, in this paper, it is demonstrated that electronic dynamics simulations can similarly be employed to study cross sections for the scattering-induced electronic excitations probed in nonresonant inelastic X-ray scattering and momentum-resolved electron energy loss spectroscopies. A method is put forth for evaluating the electronic dynamic structure factor, which involves the application of a momentum boost-type perturbation and transformation of the resulting reciprocal space density fluctuations into the frequency domain. Good agreement is first demonstrated between the dynamic structure factor extracted from these electronic dynamics simulations and the corresponding transition matrix elements from linear response theory. The method is then applied to some extended (quasi)one-dimensional systems, for which the wave vector becomes a good quantum number in the thermodynamic limit. Finally, the dispersion of many-body excitations in a series of hydrogen-terminated graphene flakes (and twisted bilayers thereof) is investigated to highlight the utility of the presented approach for capturing morphology-dependent effects in the inelastic scattering cross sections of nanostructured and/or noncrystalline materials.

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

Physics-Informed Gaussian Process Inference of Liquid Structure from Scattering Data

We present a nonparametric Bayesian framework to infer radial distribution functions from experimental scattering measurements with uncertainty quantification using nonstationary Gaussian processes. The Gaussian process prior mean and kernel functions are designed to mitigate well-known numerical challenges with the Fourier transform, including discrete measurement binning and detector windowing, while encoding fundamental yet minimal physical knowledge of the liquid structure. We demonstrate uncertainty propagation of the Gaussian process posterior to unmeasured quantities of interest. Experimental radial distribution functions of liquid argon and water with uncertainty quantification are provided as both a proof of principle for the method and a benchmark for molecular models.

Chemical structure↗
DOE OSTI2014

Heterogeneous nucleation and shape transformation of multicomponent metallic nanostructures

To be able to control the functions of engineered multicomponent nanomaterials, a detailed understanding of heterogeneous nucleation at the nanoscale is essential. Here, by using in situ synchrotron X-ray scattering, we show that in the heterogeneous nucleation and growth of Au on Pt or Pt-alloy seeds the heteroepitaxial growth of the Au shell exerts high stress (similar to 2 GPa) on the seed by forming a core/shell structure in the early stage of the reaction. The development of lattice strain and subsequent strain relaxation, which we show using atomic-resolution transmission electron microscopy to occur through the slip of {111} layers, induces morphological changes from a core/shell to a dumbbell structure, and governs the nucleation and growth kinetics. We also propose a thermodynamic model for the nucleation and growth of dumbbell metallic heteronanostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Electrospun Conjugated Polymer/Fullerene Hybrid Fibers: Photoactive Blends, Conductivity through Tunneling-AFM, Light Scattering, and Perspective for Their Use in Bulk-Heterojunction Organic Solar Cells

Hybrid conjugated polymer/fullerene filaments based on MEH-PPV/PVP/PCBM were prepared by electrospinning, and their properties were assessed by scanning electron, atomic and lateral-force, tunneling, and confocal microscopies, as well as by attenuated-total-reflection Fourier transform infrared spectroscopy, photoluminescence quantum yield, and spatially resolved fluorescence. Highlighted features include the ribbon shape of the realized fibers and the persistence of a network serving as a template for heterogeneous active layers in solar cell devices. A set of favorable characteristics is evidenced in this way in terms of homogeneous charge-transport behavior and formation of effective interfaces for diffusion and dissociation of photogenerated excitons. The interaction of the organic filaments with light, exhibiting specific light-scattering properties of the nanofibrous mat, might also contribute to spreading incident radiation across the active layers, thus potentially enhancing photovoltaic performance. Finally, this method might be applied to other electron donor–electron acceptor material systems for the fabrication of solar cell devices enhanced by nanofibrillar morphologies embedding conjugated polymers and fullerene compounds.

14 SOLAR ENERGY↗
DOE OSTI2025

Multimodal correlative study of Hall transport and magnetic phases in Fe/Gd multilayer systems

The Fe/Gd multilayer system hosts a number of magnetic phases, such as stripe, mixed stripe and skyrmion, skyrmion lattice, and isolated skyrmions for a wide range of temperature and magnetic field. We report different Hall transport signals in a Fe/Gd system through multimodal correlative resonant soft x-ray scattering (RSXS), Hall effect, magneto-optic Kerr effect, and transmission x-ray microscopy measurements. The simultaneous nature of the RSXS and Hall transport measurements allowed us to accurately connect various features in the transport data with the specific magnetic phases. We found that the topological Hall effect (THE) shows peaks with opposite signs, which we attribute to two different mechanisms. Our multimodal correlative study indicates that the sign reversal in THE occurs when the system transforms to and from a skyrmion lattice and low density isolated skyrmion phases. We propose that the skyrmion lattice contributes to the THE through a Berry phase induced emergent magnetic field mechanism in one case, and a skew scattering mechanism corresponding to the isolated low density skyrmion state.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Exploring two-dimensional electron gases with two-dimensional Fourier transform spectroscopy

The dephasing of the Fermi edge singularity excitations in two modulation doped single quantum wells of 12 nm and 18 nm thickness and in-well carrier concentration of ∼4 × 10{sup 11} cm{sup −2} was carefully measured using spectrally resolved four-wave mixing (FWM) and two-dimensional Fourier transform (2DFT) spectroscopy. Although the absorption at the Fermi edge is broad at this doping level, the spectrally resolved FWM shows narrow resonances. Two peaks are observed separated by the heavy hole/light hole energy splitting. Temperature dependent “rephasing” (S{sub 1}) 2DFT spectra show a rapid linear increase of the homogeneous linewidth with temperature. The dephasing rate increases faster with temperature in the narrower 12 nm quantum well, likely due to an increased carrier-phonon scattering rate. The S{sub 1} 2DFT spectra were measured using co-linear, cross-linear, and co-circular polarizations. Distinct 2DFT lineshapes were observed for co-linear and cross-linear polarizations, suggesting the existence of polarization dependent contributions. The “two-quantum coherence” (S{sub 3}) 2DFT spectra for the 12 nm quantum well show a single peak for both co-linear and co-circular polarizations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

One-Loop effective action approach to quantum MHV theory

It is well known that the MHV action, i.e. the action containing all the maximally helicity violating vertices, is alone not sufficient for loop computations. In order to develop loop contributions systematically and to ensure that there are no missing terms, we propose to formulate the quantum MHV action via one-loop effective action approach. The quadratic field fluctuations in the light cone Yang-Mills theory are explicitly integrated, followed by the classical canonical field transformation. We test the approach by calculating one loop (++++) and (+++) amplitudes, i.e. amplitudes that cannot be calculated from ordinary MHV action. Such an approach can be further used to unambiguously define loop corrections in other theories related to Yang-Mills theory by field transformations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Formation of {332}<113>β twins from parent {130}<310>α″ plastic twins in a full α″ Ti-Nb alloy by annealing

Highlights: • The solution-treated, deformed and annealed structures of a full α″ martensitic Ti-23Nb (at.%) alloy have been investigated. • The self-accommodated feature of the α″ martensites is presented by EBSD. • The martensites transform into β phase after annealing and the β phase is retained to room temperature by furnace-cooling. • Direct evidence is given for the formation of {332}{sub β} twins from {130}{sub α″} plastic twins by ex-situ EBSD observations. • A possible {351}<1 1-bar 2>{sub α″} twinning in α″ phase that corresponds to {332}<11 3-bar >{sub β} is proposed. - Abstract: The solution-treated (ST), deformed and subsequently annealed microstructures of a full α″ martensitic Ti-23Nb at.% alloy have been investigated by optical micrograph (OM), X-ray diffraction (XRD) and electron back-scattered diffraction (EBSD). The results show that both the self-accommodated α″ martensites in ST sample and re-orientated martensitic structure and plastic {130}{sub α″} twins in the Deformed sample fully transformed into the β phase with a small amount of the ω phase by annealing. The ex-situ EBSD measurements showed that the {332}{sub β} twins occur in the Annealed sample, which correspond to the {130}{sub α″} plastic twins of the α″ phase in the Deformed sample, and thus give a direct evidence that the {332}{sub β} twins in the β phase form from the reverse martensitic transformation of the {130}{sub α″} plastic twins in the α″ phase. Moreover, it's also expected from EBSD results that in addition to {130}<3 1-bar 0>{sub α″}, the possible <{351}<1 1-bar 2>{sub α″} twinning system of the α″ phase corresponds to the {332}<11 3-bar >{sub β} twinning of the β phase.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Uncovering hidden bias in neutron diffraction residual strain measurements

When calculating residual strain via neutron or X-ray diffraction, uncertainties propagated from the peak fit are often inadequate to describe the true scatter of measurements about a singular strain state, such as one that should describe a macroscopic continuum. Because diffraction is inherently a selective process, orientation-dependent scatter arises from the sub-sampling of strong microstructure and strain gradients. This paper investigates the appropriateness of propagated uncertainties with reference to their original intention, i.e. noise about a mean value. Thirty-six unique orientations of strain measurements are taken at multiple locations within an additive friction-stir deposition component with fine-scale gradients (∼200 µm) of plastic strain, texture and residual elastic strain. Multiple strain and stress calculation pathways are compared: direct substitution of three measurements into Hooke's law, direct inversion of any six unique orientations into the strain state tensor and thirty-six measurement least-squares estimation. For the last two cases, the appropriateness of the uncertainty interval is statistically evaluated on the basis of a physical constraint: common agreement under the strain transformation law. For this sample, the direct inversion of six measurements retains a conservative estimate of the uncertainty. However, propagated uncertainties in the least-squares solution greatly underestimate the true experimental scatter. A simple pathway to estimate appropriate uncertainty intervals is suggested. These results demonstrate that the interpretation of uncertainty in residual strain is strongly dependent on intrinsic sample-dependent effects, and that oversampling orientations and statistical analysis can give more accurate results with realistic uncertainties.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Hybrid fs/ps rotational CARS temperature and oxygen measurements in the product gases of canonical flat flames

A hybrid fs/ps pure-rotational coherent anti-Stokes Raman scattering (CARS) scheme is systematically evaluated over a wide range of flame conditions in the product gases of two canonical flat-flame burners. Near-transform-limited, broadband femtosecond pump and Stokes pulses impulsively prepare a rotational Raman coherence, which is later probed using a high-energy, frequency-narrow picosecond beam generated by the second-harmonic bandwidth compression scheme that has recently been demonstrated for rotational CARS generation in H 2 /air flat flames. The measured spectra are free of collision effects and nonresonant background and can be obtained on a single-shot basis at 1 kHz. The technique is evaluated for temperature/oxygen measurements in near-adiabatic H 2 /air flames stabilized on the Hencken burner for equivalence ratios of φ = 0.20–1.20. Thermometry is demonstrated in hydrocarbon/air products for φ = 0.75–3.14 in premixed C 2 H 4 /air flat flames on the McKenna burner. Reliable spectral fitting is demonstrated for both shot-averaged and single-laser-shot data using a simple phenomenological model. Measurement accuracy is benchmarked by comparison to adiabatic-equilibrium calculations for the H 2 /air flames, and by comparison with nanosecond CARS measurements for the C 2 H 4 /air flames. Quantitative accuracy comparable to nanosecond rotational CARS measurements is observed, while the observed precision in both the temperature and oxygen data is extraordinarily high, exceeding nanosecond CARS, and on par with the best published thermometric precision by femtosecond vibrational CARS in flames, and rotational femtosecond CARS at low temperature. Threshold levels of signal-to-noise ratio to achieve 1–2% precision in temperature and O 2 /N 2 ratio are identified. Our results show that pure-rotational fs/ps CARS is a robust and quantitative tool when applied across a wide range of flame conditions spanning lean H 2 /air combustion to fuel-rich sooting hydrocarbon flames.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Stability of fluorite-type La 2 Ce 2 O 7 under extreme conditions

Here, the structural stability of fluorite-type La 2 Ce 2 O 7 was studied at pressure up to ~40 GPa and under hydrothermal conditions (~1 GPa, 350 °C), respectively, using synchrotron x-ray diffraction (XRD) and Raman scattering measurements. XRD measurements indicated that fluorite-type La 2 Ce 2 O 7 is not stable at pressures greater than 22.6 GPa and slowly transforms to a high-pressure phase. The high-pressure phase is not stable and changes back to the fluorite-type structure when pressure is released. The La 2 Ce 2 O 7 fluorite is also not stable under hydrothermal conditions and begins to react with water at 200~250 °C. Both Raman and XRD results suggest that lanthanum hydroxide La(OH) 3 and La 3+ -doped CeO 2 fluorite are the dominant products after hydrothermal treatment.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ab Initio Molecular Dynamics Simulations of Amorphous Calcium Carbonate: Interpretation of Pair Distribution Function and X-Ray Absorption Spectroscopy Data

The structure and transformation of hydrous amorphous calcium carbonate (ACC) are key to understanding biomineralization pathways and their relationship with the properties of the resulting material. Quantitative interpretation of scattering experiments aimed at elucidating the structure of ACC is challenging, due to the amorphous nature of this material, and, therefore, requires models for the structure and the scattering physics. Here, we generate physically realistic ensembles of hydrated ACC structures and their vibrational disorder from ab initio molecular dynamics (AIMD) simulations with an emphasis on enabling the consistent interpretation of the finer details of three complementary structural probes: neutron and x-ray pair distribution experiments and x-ray absorption spectroscopy (XAS). In each case, we simulate the signal directly in reciprocal space and then manipulate it into the real-space pair distribution function (PDF) or spectrum using the same procedures for the experimental and theoretical data. Good agreement with experiment was obtained across the three techniques with the simulations accounting well for all features in the spectra. Remaining small discrepancies pointed to differences between real samples and the idealized simulated systems such as deviations from the nominal CaCO3·nH2O stoichiometry. Additionally, the simulations offered a more accurate description of the local coordination environment of calcium than previous shell-by-shell fits to spectra of synthetic ACC and classical molecular dynamics simulations. This work demonstrates that AIMD is a powerful approach for extracting detailed structural information from neutron PDF, x-ray PDF, and XAS of amorphous carbonate phases.

Prange, Micah P.↗
DOE OSTI2021

Quantization effects in semiconductor nanostructures and singlet fission in molecular chromophores for photovoltaics and solar fuels

Hot carriers in semiconductors are electrons and/or holes that have energies greater than carriers that reside at the top and bottom of the conduction and valence bands, respectively; the latter carriers are in equilibrium with the lattice and have a temperature equal to the lattice (ambient) temperature. Hot carriers are created in semiconductors upon the absorption of photons with energies greater than the bandgap. The excess energy above the bandgap energy is in the form of kinetic energy. The hot carriers can cool to the lattice temperature via electron–phonon scattering and establish separate Boltzmann distributions for electrons and holes at the band edges. Thus, upon cooling, the excess kinetic energy of the hot carriers is transformed into heat and is unavailable to be converted into electrical or chemical free energy in a solar photon-converting cell. This hot-carrier cooling process significantly limits the maximum possible power conversion efficiency (PCE) of the free energy of solar photons into electrical free energy or chemical free energy in chemical bonds of fuels. However, if hot-carrier cooling can be slowed such that the hot carriers can be extracted before cooling to create higher photovoltages, or utilized to create additional electron-hole pairs through carrier multiplication, then beneficial use can be made of the excess energy of hot carriers and the maximum thermodynamic PCE can be dramatically increased. Quantization effects in semiconductor nanostructures, unique properties of some bulk semiconductors, and exciton multiplication in both semiconductors and molecular chromophores that undergo singlet fission have shown a path forward for potential dramatic increases in the PCEs of solar photons into electricity and solar fuels. The status, history, and future promise of the science and technology of these future approaches for different types of photovoltaic cells and cells for solar fuels will be discussed.

14 SOLAR ENERGY↗
DOE OSTI2016

Continuous-Energy Data Checks

The purpose of this report is to provide an overview of all Quality Assurance tests that have to be performed on a nuclear data set to be transformed into an ACE formatted nuclear data file. The ACE file is capable of containing different types of data such as continuous energy neutron data, thermal scattering data, etc. Within this report, we will limit ourselves to continuous energy neutron data.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2017

Operators for scattering of particles with spin

Operators for simulating the scattering of two particles with spin are constructed. Three methods are shown to give the consistent lattice operators for PN, PV, VN and NN scattering, where P, V and N denote pseudoscalar meson, vector meson and nucleon. The projection method leads to one or several operators OG;r;n that transform according to a given irreducible representation G and row r. However, it gives little guidance on which continuum quantum numbers of total J, spin S, orbital momentum L or single-particle helicities l1;2 will be related with a given operator. This is remedied with the helicity and partial-wave methods. There first the operators with good continuum quantum numbers (J;P;l1;2) or (J;L;S) are constructed and then subduced to the irreps G of the discrete lattice group. The results indicate which linear combinations OG;r;n of various n have to be employed in the simulations in order to enhance couplings to the states with desired continuum quantum numbers. The total momentum of two hadrons is restricted to zero since parity P is a good quantum number in this case.

Prelovsek, Sasa↗
NASA NTRS1985

The Feinheit method: A phase-independent formulation of the period-luminosity relation for Cephids

The tight correlation between color and luminosity during the cyclical variation of a Cepheid is calibrated and shown to be a direct means by which most of the phase-dependent temperature-induced amplitude of the variable can be transformed away. The resulting Feinheit function, F = V - alpha (B-V) gives rise to a random-phase period-luminosity relation with an rms scatter of less than 0.20 mag. A comparison shows that the blue Feinheit method for distance determinations method from single-phase observations is as accurate as near-infrared photometry but has the added advantage of being able to use panoramic detectors for the data acquisition. The Feinheit function is identified as the surface area variation of the Cepheid during its cycle.

Madore, B. F.↗
DOE OSTI2014

Conformal geometry of null hexagons for Wilson loops and scattering amplitudes

The cross-ratios do not uniquely fix the class of conformally equivalent configurations of null polygons. In view of applications to Wilson loops and scattering amplitudes we characterise all conformal classes of null hexagon configurations belonging to given points in cross-ratio space. At first this is done for the ordered set of vertices. Including the edges, we then investigate the equivalence classes under conformal transformations for null hexagons. This is done both for the set of null hexagons closed in finite domains of Minkowski space as well as for the set including those closed via infinity.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2018

Workshop to Identify Opportunities in Biological and Environmental Research Uniquely Enabled by the APS Upgrade

The development of synchrotron-based x-ray science has enabled tremendous scientific advances, driven both by discoveries of new fundamental ways to derive insight from the interaction of x-rays with matter and by the evolution of x-ray light sources themselves. Over the last 20-plus years, the U.S. Department of Energy’s (DOE’s) Advanced Photon Source (APS) at Argonne has yielded a multitude of transformational insights into science questions across numerous areas relevant to the biological, geological, geochemical, biogeochemical, and environmental sciences. Recent developments in accelerator technology, particularly the multi-bend achromat lattice, have led to plans to dramatically upgrade the APS, allowing an upgraded APS to offer orders-of-magnitude improvements in key parameters such as coherence and brightness, while retaining high-energy capabilities. These enhanced parameters are directly relevant to almost all hard x-ray imaging, scattering, and spectroscopy experiments (Eriksson et al., 2014). The APS Upgrade Project exceeds the capabilities of today’s synchrotrons by 2 to 3 orders of magnitude in brightness and coherent flux in the hard x-ray range, enabling a transformational range of new probes for the structure, properties, and functionality of matter. With vastly improved coherent flux, nearly all techniques can become microscopies. For example, frontiers inaccessible today will be opened by x-ray instruments that provide three-dimensional (3-D) real-space resolution down to nanometers across, up to millimeters of field of view, providing the ability to follow in real time relevant processes and trace element sensitivity down to a few atoms. In addition to the unprecedented spatial resolution across a large field of view, and with appropriate time resolution, the ability for high-throughput, four-dimension/five-dimension data collection enables unprecedented statistical analysis of complex biological and environmental systems in changing environments.

54 ENVIRONMENTAL SCIENCES↗