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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Highly-enhanced reflow characteristics of sputter deposited Cu alloy thin films for large scale integrated interconnections

An attempt to improve the reflow characteristics of sputtered Cu films was made by alloying the Cu with various elements. We selected Y, Sb, Nd, Sm, Gd, Dy, In, Sn, Mg, and P for the alloys, and ''the elasto-plastic deformation behavior at high temperature'' and ''the filling level of Cu into via holes'' were estimated for Cu films containing each of these elements. From the results, it was found that adding a small amount of Sb or Dy to the sputtered Cu was remarkably effective in improve the reflow characteristics. The microstructure and imperfections in the Cu films before and after high-temperature high-pressure annealing were investigated by secondary ion micrographs and positron annihilation spectroscopy. The results imply that the embedding or deformation mechanism is different for the Cu-Sb alloy films compared to the Cu-Dy alloy films. We consider that the former is embedded by softening or deformation of the Cu matrix, which has a polycrystalline structure, and the latter is embedded by grain boundary sliding.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Spherical cluster ensembles with fractal structure in LaSrMnO: New form of self-organization in solids

The growth of La{sub 0.7}Sr{sub 0.3}MnO{sub 3} films in magnetron plasma, in special conditions, leads to the appearance of ensembles of micron-sized spherical crystalline clusters with fractal structure, which we consider to be a new form of self-organization in solids. Each ensemble contains 10{sup 5}-10{sup 6} elementary clusters, 100-250 A in diameter. Interaction of the clusters in the ensemble is realized through the interatomic chemical bonds, intrinsic to the manganites. Integration of peripheral areas of interacting clusters results in the formation of common intercluster medium in the ensemble. We argue that the ensembles with fractal structure built into paramagnetic disordered matrix have ferromagnetic properties. Absence of sharp borders between elementary clusters and the presence of common intercluster medium inside each ensemble permits to rearrange magnetic order and to change the volume of the ferromagnetic phase, providing automatically a high sensitivity of the material to the external field.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

Point-form dynamics of quasistable states

We present a field theoretical model of point-form dynamics which exhibits resonance scattering. In particular, we construct point-form Poincaré generators explicitly from field operators and show that in the vector spaces for the in-states and out-states (endowed with certain analyticity and topological properties suggested by the structure of the S-matrix) these operators integrate to furnish differentiable representations of the causal Poincaré semigroup, the semidirect product of the semigroup of spacetime translations into the forward lightcone and the group of Lorentz transformations. We also show that there exists a class of irreducible representations of the Poincaré semigroup defined by a complex mass and a half-integer spin. The complex mass characterizing the representation naturally appears in the construction as the square root of the pole position of the propagator. These representations provide a description of resonances in the same vein as Wigner's unitary irreducible representations of the Poincaré group provide a description of stable particles.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Sparse linear systems: Theory of decomposition, methods, technology, applications and implementation in Wolfram Mathematica

In this paper we propose the theory of decomposition, methods, technologies, applications and implementation in Wol-fram Mathematica for the constructing the solutions of the sparse linear systems. One of the applications is the Sensor Location Problem for the symmetric graph in the case when split ratios of some arc flows can be zeros. The objective of that application is to minimize the number of sensors that are assigned to the nodes. We obtain a sparse system of linear algebraic equations and research its matrix rank. Sparse systems of these types appear in generalized network flow programming problems in the form of restrictions and can be characterized as systems with a large sparse sub-matrix representing the embedded network structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Characterization of thermal destruction behavior of hybrid composites based on polyoxymethylene, ethylene-octene copolymer impact modifier and ZnO nanofiller

Hybrid polymer nanocomposites, composed of polyoxymethylene (POM), ethylene octene copolymer (EOC) and plasma synthesized tetrapod shaped zinc oxide (ZnO), were prepared by using melt compounding. The content of EOC in the POM based composites was varied between 10 and 50 mass %, while the content of ZnO was constant (2 mass %). Thermal behaviour of POM based systems was studied by using thermogravimetric analysis coupled with Fourier transform infrared spectroscopy. The influence of the elastomer content and/or ZnO addition on the thermal stability of POM based systems was evaluated. The influence of the α-octene content in the elastomer on the thermal decomposition behaviour of POM and its nanocomposites with ZnO was also evaluated. Results of thermogravimetric analysis showed that, by rising either the elastomer or ZnO content, thermal stability of the investigated POM composites was increased. The modifying effect of EOC17 in respect of thermal resistance was somewhat larger than that of EOC38 because of the smaller amount of tertiary carbon atoms in the macromolecular structure of the former elastomer. Improved thermal resistance of ZnO containing POM based composites was because of impermeable structure the inorganic nanofiller allowing decrease gas exchange rate and facilitating non-combustible gases, such as CO{sub 2}, stay in the zone of burning. Addition of ZnO have a potential to influence structure of the polymer blend matrix itself by improving its barrier characteristics.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2016

Photochemistry and infrared spectrum of single-bridged diborane(5) anion isolated in solid argon

Three-center two-electron bonds are important for understanding electron-deficient molecules. To examine such a molecule, we produced a diborane(5) anion with a single-bridged structure upon electron bombardment during matrix deposition of Ar containing a small proportion of diborane(6). The diborane(5) anion was destroyed upon photolysis at 180, 220, 385, and 450 nm, but not at 532 nm. Moreover, the possible formation of neutral diborane(5) was observed upon photolysis at 385 and 450 nm, whereas neutral diborane(3) was observed upon photolysis at 180 and 220 nm. The observed line wavenumbers, relative intensities, and isotopic ratios of the diborane(5) anion agreed satisfactorily with those predicted by density functional theory calculations at the B3LYP/aug-cc-pVTZ level of theory. Thus, this method produced the boron hydride anion of interest with few other fragments, which enabled us to clearly identify the IR spectrum of the diborane(5) anion.

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

Chebyshev polynomial filtered subspace iteration in the discontinuous Galerkin method for large-scale electronic structure calculations

The Discontinuous Galerkin (DG) electronic structure method employs an adaptive local basis (ALB) set to solve the Kohn-Sham equations of density functional theory in a discontinuous Galerkin framework. The adaptive local basis is generated on-the-fly to capture the local material physics and can systematically attain chemical accuracy with only a few tens of degrees of freedom per atom. A central issue for large-scale calculations, however, is the computation of the electron density (and subsequently, ground state properties) from the discretized Hamiltonian in an efficient and scalable manner. We show in this work how Chebyshev polynomial filtered subspace iteration (CheFSI) can be used to address this issue and push the envelope in large-scale materials simulations in a discontinuous Galerkin framework. We describe how the subspace filtering steps can be performed in an efficient and scalable manner using a two-dimensional parallelization scheme, thanks to the orthogonality of the DG basis set and block-sparse structure of the DG Hamiltonian matrix. The on-the-fly nature of the ALB functions requires additional care in carrying out the subspace iterations. We demonstrate the parallel scalability of the DG-CheFSI approach in calculations of large-scale twodimensional graphene sheets and bulk three-dimensional lithium-ion electrolyte systems. In conclusion, employing 55 296 computational cores, the time per self-consistent field iteration for a sample of the bulk 3D electrolyte containing 8586 atoms is 90 s, and the time for a graphene sheet containing 11 520 atoms is 75 s.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Time delay of wave packets during their tunnelling through a quantum diode

A modified saddle-point method is used to investigate the process of propagation of a wave packet through a quantum diode. A scattering matrix is constructed for the structure in question. The case of tunnelling of a packet with a Gaussian envelope through the diode is considered in detail. The time delay and the shape of the wave packet transmitted are calculated. The dependence of the delay time on the characteristics of the input packet and the internal characteristics of the quantum diode is studied. Possible applications of the results obtained are discussed. (laser applications and other topics in quantum electronics)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Variance reduction in lattice QCD observables via normalizing flows

Normalizing flows can be used to construct unbiased, reduced-variance estimators for lattice field theory observables that are defined by a derivative with respect to action parameters. This work implements the approach for observables involving gluonic operator insertions in the SU(3) Yang-Mills theory and two-flavor QCD in four space-time dimensions. Variance reduction by factors of 10–60 is achieved in glueball correlation functions and in gluonic matrix elements related to hadron structure, with demonstrated computational advantages. The observed variance reduction is found to be approximately independent of the lattice volume, so volume transfer can be utilized to minimize training costs.

Abbott, Ryan [Columbia U.; MIT, Cambridge, CTP; IA↗
DOE OSTI2024

Nature of polariton transport in a Fabry-Perot cavity

Fabry-Perot microcavities can strongly enhance interactions between light and molecules, leading to the formation of hybrid light-matter states known as polaritons. Polaritons possess much smaller effective masses and much larger group velocities when the molecules are resonant with cavity modes that have finite (nonzero) in-plane wave vectors, giving rise to the possibilities of long-range and ultrafast ballistic transport. In this paper, we present the results of numerical simulations of the ultrafast ballistic transport phenomenon in real space and time during and after initialization with a short, spatially localized pulse. Here, we address this problem with two approaches: the standard transfer-matrix method (TMM) for planar structures and a second simulation based on the numerical solution of the Maxwell-Bloch equations that can be used for general configurations (complex metasurfaces, for instance) and excitation modes. The agreement between the TMM and the full numerical calculation with the Maxwell-Bloch equations when applied to multilayer planar configurations provides proof of the validity of both approaches for the present analyses. Overall, we find that the transport of the molecular excitons inside the cavity synchronize with the evolution of the enhanced electromagnetic field inside the cavity. Moreover, the synchronized transport rate is in good agreement with the group velocities predicted from a calculated dispersion relation across a wide range of frequencies. Finally, we relate the group velocity to the Hopfield coefficient obtained from quantum modeling and suggest that the dependence of light-matter coupling on the in-plane wave vector can be an important but overlooked factor for understanding the transport behavior of polaritons. These simulations provide an intuitive tool for understanding the collective motion of light and excitons and helps us to better understand how experimental observations of polaritons should be interpreted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Robust analytic continuation of Green's functions via projection, pole estimation, and semidefinite relaxation

Green's functions of fermions are described by matrix-valued Herglotz-Nevanlinna functions. Since analytic continuation is fundamentally an ill-posed problem, the causal space described by the matrix-valued Herglotz-Nevanlinna structure can be instrumental in improving the accuracy and in enhancing the robustness with respect to noise. We demonstrate a three-pronged procedure for robust analytic continuation called PES: (1) projection of data to the causal space; (2) estimation of pole locations; and (3) semidefinite relaxation within the causal space. We compare the performance of PES with the recently developed Nevanlinna and Carathéodory continuation methods and find that PES is more robust in the presence of noise and does not require the usage of extended precision arithmetics. We also demonstrate that a causal projection improves the performance of the Nevanlinna and Carathéodory methods. The PES method is generalized to bosonic response functions, for which the Nevanlinna and Carathéodory continuation methods have not yet been developed. Furthermore, it is particularly useful for studying spectra with sharp features, as they occur in the study of molecules and band structures in solids.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Observation of N 15 + α resonant structures in F 19 using the thick target in inverse kinematics scattering method

The spectroscopy of F 19 is of interest for nuclear astrophysics and nuclear structure. In astrophysics, fluorine and the reactions producing and destroying it play a key role in constraining models of stars in different evolutionary stages, such as the asymptotic giant branch (AGB) stars, responsible of the production of about half of the elements heavier than Fe. In nuclear structure, F 19 has been subject to many investigations aiming at the identification of α and more exotic cluster structures. Also, its spectroscopy is very useful to constrain the nuclear properties of the 19 Ne mirror nucleus. Here in this work, we report on the measurement of the 15 N α elastic scattering using the thick target inverse kinematics approach, allowing us to span a very large fluorine excitation energy range (~6-10 MeV). The use of 15 N α scattering proves very useful to study α clustering in F 19 thanks to the likelihood for populating states with such a structure. Indeed, the R-matrix analysis of the measured differential cross sections shows the occurrence of many candidate α-cluster states of F 19 . It also calls for the redefinition of the spin-parity and widths of a number of F 19 states with respect to what reported in the literature.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Computation-Efficient Algorithm for Distributed Feedback Optimization of Distribution Grids

Feedback-based optimization algorithms use real-time measurements to update the optimal control for the underlying system which may not be fully identified. Recently, we have developed a distributed feedback-based algorithm [1] that avoids the requirement of fast communication between central computing and local actuator/sensor agents. This paper extends the work by greatly reducing the number of copies of variables involved in the distributed feedback-based algorithm, which results in faster convergence and lower communication requirement. The main idea is to leverage the specific structural properties of the admittance matrix for distribution systems with tree network topology. We also show the effectiveness of the proposed algorithm in simulations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2017

Superposition of M{sub 5}X{sub 5} superstructures and X-ray diffraction in TiO{sub 1.0} titanium monoxide

The interpretation of diffraction spectra of ordered high-temperature phases of solid solutions and strongly nonstoichiometric compounds is discussed. It has been shown that variations of the intensities of superstructure reflections, which cannot be explained within simple ordering models, can be due to the superposition of superstructures with different symmetries in the matrix of the basis crystal structure. Using an example of atom–vacancy ordering in TiO{sub 1.0} titanium monoxide, a model of the order–order transition state formed by the superposition of low-temperature monoclinic (space group A2/m (C2/m)) and high-temperature cubic (space group Pm3̅m) M{sub 5}X{sub 5} superstructures has been proposed. It has been shown that the transition state is thermodynamically equilibrium and should be implemented instead of the M{sub 5}X{sub 5} cubic superstructure. The transition state model can be considered as an M{sub (5–i)}X{sub (5–i)} superstructure (i = 1, 14/18, 11/18) with the monoclinic symmetry (space group P1m1).

36 MATERIALS SCIENCE↗
DOE OSTI2024

Scalable Tensor Methods for Nonuniform Hypergraphs

While multilinear algebra appears natural for studying the multiway interactions modeled by hypergraphs, tensor methods for general hypergraphs have been stymied by theoretical and practical barriers. A recently proposed adjacency tensor is applicable to nonuniform hypergraphs, but is prohibitively costly to form and analyze in practice. We develop tensor times same vector (TTSV) algorithms for this tensor which improve complexity from $O(n^r)$ to a low-degree polynomial in $r$, where $n$ is the number of vertices and $r$ is the maximum hyperedge size. Our algorithms are implicit, avoiding formation of the order $r$ adjacency tensor. Here, we demonstrate the flexibility and utility of our approach in practice by developing tensor-based hypergraph centrality and clustering algorithms. We also show these tensor measures offer complementary information to analogous graph-reduction approaches on data, and are also able to detect higher-order structure that many existing matrix-based approaches provably cannot.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Revisit Carbon/Sulfur Composite for Li-S Batteries

To correlate the carbon properties e.g. surface area and porous structure, with the electrochemical behaviors of carbon/sulfur (C/S) composite cathodes for lithium-sulfur (Li-S) batteries, four different carbon frameworks including Ketjen Black (KB, high surface area and porous), Graphene (high surface area and nonporous), Acetylene Black (AB, low surface area and nonporous) and Hollow Carbon Nano Sphere (HCNS, low surface area and porous) are employed to immobilize sulfur (80 wt.%). It has been revealed that high surface area of carbon improves the utilization rate of active sulfur and decreases the real current density during the electrochemical reactions. Accordingly, increased reversible capacities and reduced polarization are observed for high surface area carbon hosts such as KB/S and graphene/S composites. The porous structure of KB or HCNS matrix promotes the long-term cycling stability of C/S composites but only at relatively low rate (0.2 C). Once the current density increases, the pore effect completely disappears and all Li-S batteries show similar trend of capacity degradation regardless of the different carbon hosts used in the cathodes. The reason has been assigned to the formation of reduced amount of irreversible Li2S on the cathode as well as shortened time for polysulfides to transport towards lithium anode at elevated current densities. This work provides valuable information for predictive selection on carbon materials to construct C/S composite for practical applications from the electrochemical point of view.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2019

Nishati Prototype 72-Cell Endurance Modules (Test Report)

US Manufacturer Nishati provided three prototype, 72-cell photovoltaic modules to Sandia for characterization under the US Department of Energy Small Business Voucher program. Nishati is developing the Endurance © product to address the stringent requirements associated with PV system installations sited near airports and military bases. These prototype modules are uniquely constructed of a polymeric matrix and an internal honeycomb structural element. Target features of the module design are reduced reflectivity from the front surface and reduced weight. Sandia applied a variety of in-house characterization methods to these modules with the goal of validating performance and identifying any areas for improvement. Reflectance testing revealed extremely low specular reflection, dramatically surpassing the performance of industry standard PV panels. Electrical performance testing validated performance in line with expectations for similar size and power class modules. Complimentary to reflection testing, outdoor angle of incidence testing indicated performance far exceeding expectations for industry standard PV panels. It is possible that the extremely low reflectance properties of these modules will convey an advantage in annual energy production in comparison to industry standard modules. Detailed performance modeling and experimental field validation would be required to verify this possible advantage. During the course of this testing, no obvious deficiencies in this module design were discovered. It is recommended that Nishati and Sandia proceed to the final Task associated with the SBV award. This final task will involve fielding modules at Sandia for reliability and energy production validation.

14 SOLAR ENERGY↗
DOE OSTI2026

Detailed Method for the Purification of Rhamnogalacturonan-I (RG-I) in Arabidopsis thaliana

The plant cell wall is a dynamic and complex extracellular matrix that not only provides structural integrity and determines cell shape but also mediates intercellular communication. Among its major components, pectins play essential roles in cell adhesion, wall porosity, hydration, and flexibility. Rhamnogalacturonan-I (RG-I), a structurally diverse pectic polysaccharide, remains one of the least understood components of the plant cell wall. Its backbone is substituted with arabinan, galactan, and arabinogalactan side chains that vary in length, branching, and composition across tissues, species, and developmental stages. In addition, RG-I can undergo modifications such as backbone acetylation, further contributing to its structural complexity and functional diversity. To advance understanding of RG-I, we present a detailed method for isolating RG-I from the model plant Arabidopsis thaliana . Leveraging Arabidopsis as a model system provides major advantages owing to its well-characterized genome and powerful molecular toolkit, enabling deeper investigation into the roles of RG-I in plant development and responses to environmental stress. Our method consists of two major steps: an initial chemical extraction using oxalate, followed by endo-polygalacturonase (EPG) digestion to fragment the pectic domains. An advantage of this approach is that it produces a dry material that can be stored at room temperature without special handling and does not introduce chemicals that may interfere with downstream analyses. The purified RG-I can be used for detailed compositional and structural analyses, as well as for functional studies of enzymes involved in pectin biosynthesis, modification, and degradation. Although this protocol was developed for isolating RG-I from Arabidopsis rosette leaves, it is also applicable to other Arabidopsis organs and other plant species.

25 ENERGY STORAGE↗