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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 1,801 records · Page 100
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Oscillator strengths and transition probabilities from the Breit–Pauli R-matrix method: Ne IV

The atomic parameters–oscillator strengths, line strengths, radiative decay rates (A), and lifetimes–for fine structure transitions of electric dipole (E1) type for the astrophysically abundant ion Ne IV are presented. The results include 868 fine structure levels with n≤ 10, l≤ 9, and 1/2≤J≤ 19/2 of even and odd parities, and the corresponding 83,767 E1 transitions. The calculations were carried out using the relativistic Breit–Pauli R-matrix method in the close coupling approximation. The transitions have been identified spectroscopically using an algorithm based on quantum defect analysis and other criteria. The calculated energies agree with the 103 observed and identified energies to within 3% or better for most of the levels. Some larger differences are also noted. The A-values show good to fair agreement with the very limited number of available transitions in the table compiled by NIST, but show very good agreement with the latest published multi-configuration Hartree–Fock calculations. The present transitions should be useful for diagnostics as well as for precise and complete spectral modeling in the soft X-ray to infra-red regions of astrophysical and laboratory plasmas. -- Highlights: •The first application of BPRM method for accurate E1 transitions in Ne IV is reported. •Amount of atomic data (n going up to 10) is complete for most practical applications. •The calculated energies are in very good agreement with most observed levels. •Very good agreement of A-values and lifetimes with other relativistic calculations. •The results should provide precise nebular abundances, chemical evolution etc.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2010

Transmission electron microscopic investigation of the {beta}{sub 1}{yields}{beta} phase transformation in a Mg-Dy-Nd alloy

The phase transformation of {beta}{sub 1}{yields}{beta} in a Mg-Dy-Nd alloy was studied by TEM. The {beta}{sub 1} phase, forming as plates parallel to {l_brace}1100{r_brace}{sub {alpha}}, has an f.c.c structure, with a {approx} 0.74 nm, and an orientation relationship that may be described by (111){sub {beta}1}//(1120){sub {alpha}}, (110){sub {beta}1}//(0001){sub {alpha}}. The equilibrium phase {beta}, forming as plates parallel to {l_brace}1100{r_brace}{sub {alpha}}, has an ordered f.c.c structure, with a {approx} 2.223 nm, and the orientation relationship between {beta} and the matrix phase is identical to that observed between {beta}{sub 1} and matrix phase. Both phases are interconnected according to the orientation relationship: (111){sub {beta}}//(111){sub {beta}1} and (110){sub {beta}}//(110){sub {beta}1}.

36 MATERIALS SCIENCE↗
NASA NTRS1978

A frequency domain approach to handling qualities design

A method for designing linear multivariable feedback control systems based on desired closed loop transfer matrix information is introduced. The technique which was employed to achieve the final design was based on a theoretical result, known as the structure theorem. The structure theorem was a frequency domain relationship which simplified the expression for the transfer matrix (matrix of transfer functions) of a linear time-invariant multivariable system. The effect of linear state variable feedback on the closed loop transfer matrix of the system was also clarified.

Wolovich, W. A.↗
DOE OSTI2025

Surrogate models for linear response

Linear response theory is a well-established method in physics and chemistry for exploring excitations of many-body systems. In particular, the quasiparticle random-phase approximation (QRPA) provides a powerful microscopic framework by building excitations on top of the mean-field vacuum; however, its high computational cost limits model calibration and uncertainty quantification studies. Here, we present two complementary QRPA surrogate models and apply them to study response functions of finite nuclei. One is a reduced-order model that exploits the underlying QRPA structure, while the other utilizes the recently developed parametric matrix model algorithm to construct a map between the system’s Hamiltonian and observables. Our benchmark applications, the calculation of the electric dipole polarizability of 180 Yb and the 𝛽-decay half-life of 80 Ni, show that both emulators can achieve 0.1%–1% accuracy while offering a 6–7 orders of magnitude speedup compared to state-of-the-art QRPA solvers. These results demonstrate that the developed QRPA emulators are well positioned to enable Bayesian calibration and large-scale studies of computationally expensive physics models describing the properties of many-body systems.

Beta decay↗
NASA NTRS1984

Parallel triangularization of substructured finite element problems

Much of the computational effort of the finite element process involves the solution of a system of linear equations. The coefficient matrix of this system, known as the global stiffness matrix, is symmetric, positive definite, and generally sparse. An important technique for reducing the time required to solve this system is substructuring or matrix partitioning. Substructuring is based on the idea of dividing a structure into pieces, each of which can then be analyzed relatively indepenently. As a result of this division, each point in the finite element discretization is either interior to a substructure or on a boundary between substructures. Contributions to the global stiffness matrix from connections between boundary points from the K(bb) matrix are reported. The triangularization of a general K(bb) matrix on a parallel machine is specifically discussed.

Leuze, M. R.↗
DOE OSTI2023

Mutual information prediction for strongly correlated systems

We have trained a new machine-learning (ML) model which predicts mutual information (MI) for strongly correlated systems. This is a complex quantity, which is much more difficult to predict than one-site entropies, but carries important information about the correlation structure inside electronic systems. In this work, we replaced the expensive density matrix renormalization group (DMRG) calculations by newly trained ML model for prediction of the mutual information. We show the performance of the model on two important tasks: (a) to determine the correlation structure and (b) to determine ordering of orbitals for accurate DMRG calculations. In conclusion, the results are compared with the MI obtained from accurate DMRG calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1972

Dynamic response analysis of geometrically non-linear structures subjected to high impact.

Description of an efficient digital computer method for the determination of the propagation of elastic stresses and deformations in certain geometrically nonlinear structures subjected to high impact loading. The finite-element matrix displacement approach utilizing curved quadrilateral shell elements in conjunction with a nodewise predictor-corrector method employing Runge-Kutta extrapolation techniques has been adopted for the present solution. The related computer program written in FORTRAN V for the UNIVAC 1108 computer has proved to be effective for the solution of a range of practical problems including rectangular and cylindrical panels. Numerical results are presented for a relevant structure, the cell container, and the negative electrode of an impact-resistant battery subjected to high impact, simulating its free landing on a planetary surface.

Gupta, K. K.↗
DOE OSTI2015

Formation of Ge nanoparticles in SiO{sub x}N{sub y} by ion implantation and thermal annealing

Germanium nanoparticles embedded within dielectric matrices hold much promise for applications in optoelectronic and electronic devices. Here we investigate the formation of Ge nanoparticles in amorphous SiO{sub 1.67}N{sub 0.14} as a function of implanted atom concentration and thermal annealing temperature. Using x-ray absorption spectroscopy and other complementary techniques, we show Ge nanoparticles exhibit significant finite-size effects such that the coordination number decreases and structural disorder increases as the nanoparticle size decreases. While the composition of SiO{sub 1.67}N{sub 0.14} is close to that of SiO{sub 2}, we demonstrate that the addition of this small fraction of N yields a much reduced nanoparticle size relative to those formed in SiO{sub 2} under comparable implantation and annealing conditions. We attribute this difference to an increase in an atomic density and a much reduced diffusivity of Ge in the oxynitride matrix. These results demonstrate the potential for tailoring Ge nanoparticle sizes and structural properties in the SiO{sub x}N{sub y} matrices by controlling the oxynitride stoichiometry.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Discrete Kalman filtering equations of second-order form for control-structure interaction simulations

A second-order form of discrete Kalman filtering equations is proposed as a candidate state estimator for efficient simulations of control-structure interactions in coupled physical coordinate configurations as opposed to decoupled modal coordinates. The resulting matrix equation of the present state estimator consists of the same symmetric, sparse N x N coupled matrices of the governing structural dynamics equations as opposed to unsymmetric 2N x 2N state space-based estimators. Thus, in addition to substantial computational efficiency improvement, the present estimator can be applied to control-structure design optimization for which the physical coordinates associated with the mass, damping and stiffness matrices of the structure are needed instead of modal coordinates.

Park, K. C.↗
DOE OSTI2015

Helium induced fine structure in the electronic spectra of anthracene derivatives doped into superfluid helium nanodroplets

Electronic spectra of organic molecules doped into superfluid helium nanodroplets show characteristic features induced by the helium environment. Besides a solvent induced shift of the electronic transition frequency, in many cases, a spectral fine structure can be resolved for electronic and vibronic transitions which goes beyond the expected feature of a zero phonon line accompanied by a phonon wing as known from matrix isolation spectroscopy. The spectral shape of the zero phonon line and the helium induced phonon wing depends strongly on the dopant species. Phonon wings, for example, are reported ranging from single or multiple sharp transitions to broad (Δν > 100 cm{sup −1}) diffuse signals. Despite the large number of example spectra in the literature, a quantitative understanding of the helium induced fine structure of the zero phonon line and the phonon wing is missing. Our approach is a systematic investigation of related molecular compounds, which may help to shed light on this key feature of microsolvation in superfluid helium droplets. This paper is part of a comparative study of the helium induced fine structure observed in electronic spectra of anthracene derivatives with particular emphasis on a spectrally sharp multiplet splitting at the electronic origin. In addition to previously discussed species, 9-cyanoanthracene and 9-chloroanthracene will be presented in this study for the first time.

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

SQMBox: Interfacing a semiempirical integral library to modular ab initio electronic structure enables new semiempirical methods

Ab initio and semiempirical electronic structure methods are usually implemented in separate software packages or use entirely different code paths. As a result, it can be time-consuming to transfer an established ab initio electronic structure scheme to a semiempirical Hamiltonian. Here we present an approach to unify ab initio and semiempirical electronic structure code paths based on a separation of the wavefunction ansatz and the needed matrix representations of operators. With this separation, the Hamiltonian can refer to either an ab initio or semiempirical treatment of the resulting integrals. We built a semiempirical integral library and interfaced it to the GPU-accelerated electronic structure code TeraChem. Equivalency between ab initio and semiempirical tight-binding Hamiltonian terms is assigned according to their dependence on the one-electron density matrix. The new library provides semiempirical equivalents of the Hamiltonian matrix and gradient intermediates, corresponding to those provided by the ab initio integral library. This enables the straightforward combination of semiempirical Hamiltonians with the full pre-existing ground and excited state functionality of the ab initio electronic structure code. We demonstrate the capability of this approach by combining the extended tight-binding method GFN1-xTB with both spin-restricted ensemble-referenced Kohn–Sham and complete active space methods. We also present a highly efficient GPU implementation of the semiempirical Mulliken-approximated Fock exchange. The additional computational cost for this term becomes negligible even on consumer-grade GPUs, enabling Mulliken-approximated exchange in tight-binding methods for essentially no additional cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Investigation of structure, morphology and orientation of precipitates in Mg−Bi alloy

Highlights: • Rod-shaped, cuboid-shaped and polyhedral α-Mg{sub 3}Bi{sub 2} are found in MgBi alloy. • The two orientation relationships between Mg{sub 3}Bi{sub 2} and Mg matrix are confirmed. • Growth of rod-shaped Mg{sub 3}Bi{sub 2} is fast along 〈10 1-bar 0〉 direction of precipitate. • Interfacial matching between polyhedral Mg{sub 3}Bi{sub 2} and Mg matrix is the best. - Abstract: In Mg−0.8 at.% Bi binary alloys,the structure, the morphology and the orientation of precipitates were characterized by high-resolution transmission electron microscopy (HRTEM) and high-angle annular dark detector field scanning transmission electron microscopy (HAADF−STEM) techniques. The main precipitate is the α-Mg{sub 3}Bi{sub 2} phase with hexagonal structure (P 3-bar m1). The morphology of α-Mg{sub 3}Bi{sub 2} precipitate is classified into three types, rod-shaped, cuboid-shaped and polyhedral, which are related closely with orientation relationships (ORs) between α-Mg{sub 3}Bi{sub 2} precipitate and αMg matrix. For the first two types of morphologies, precipitate and αMg matrix can maintain the following ORs: [11 2-bar 0]{sub Mg{sub 3Bi{sub 2}}}//[0001]{sub Mg} and (1 1-bar 00){sub Mg{sub 3Bi{sub 2}}}//(1 1-bar 00){sub Mg}. In contrast, another set of ORs between polyhedral α-Mg{sub 3}Bi{sub 2} and αMg matrix can be determined as: [11 2-bar 0]{sub Mg{sub 3Bi{sub 2}}}//[11 2-bar 0]{sub Mg} and (0003){sub Mg{sub 3Bi{sub 2}}}//(1 1-bar 01){sub Mg}. The morphology of α-Mg{sub 3}Bi{sub 2} precipitates is discussed particularly based on the interfacial misfit mechanism.

36 MATERIALS SCIENCE↗
NASA NTRS1984

Effects of cobalt, boron, and zirconium on the microstructure of Udimet 738

A structural study was carried out on Co modified Udimet 738 alloys containing 0.04, 0.10, and 0.20 wt % Zr at 0.01 and 0.03 wt % B levels. Samples in the as-cast and solution-treated conditions were exposed at 843 C to study structural stability. The structures produced by the interactions of Co, Zr, and B were studied by SEM, X-ray diffraction, and dispersive analysis techniques. The additions of large amounts of Zr and B were found to increase the solidification range of the U-738. Structural changes involved eutectic gamma prime islands, formation of low melting point compounds, and precipitation of borides and Zr rich phases. Boron and zirconium additions did not show substantial changes in mechanical properties. Removal of Co from the alloys resulted in reduction of the matrix solubility for carbon and increase in the gamma prime solvus. Structural instabilities found were continuous grain boundary M23C6 films, MC breakdown, and plate-like phases. Removal of cobalt resulted in a slight decrease in tensile and stress rupture properties. Detailed structural results presented.

Nakanishi, T. G.↗
NASA NTRS1989

The interface in tungsten fiber reinforced niobium metal-matrix composites

The creep resistance of tungsten fiber reinforced niobium metal-matrix composites was evaluated. The interface region between the fiber and matrix was characterized by microhardness and electron probe microanalysis measurements which indicated that its properties were between those of fiber and matrix. However, the measured properties of the composite exceeded those calculated by the rule of mixtures even when the interface zone was assumed to retain all the strength of the fiber. The composite structure appeared to enhance the strengths of both the fibers and the matrix above what they exhibited in stand-alone tests. The effect of fiber orientation and matrix alloy composition on the fiber/matrix interface were also evaluated. Small alloying additions of zirconium and tungsten to the niobium matrix affected the creep resistance of the composites only slightly. A decrease in the creep resistance of the composite with increasing zirconium content in the matrix was ascribed to an increase in the diffusion rate of the fiber/matrix interdiffusion reaction, and a slight increase in the creep resistance of the composite was observed with an addition of 9 w percent tungsten to the matrix. In addition, Kirkendall void formation was observed at the fiber/matrix interface; the void distribution differed depending on the fiber orientation relative to the stress axis.

Grobstein, Toni L.↗
DOE OSTI2019

Multichannel filter application of a magnetized cold plasma defect in periodic structure of ZnS/TiO{sub 2} materials

In this article, transmission spectra of multilayer structure of zinc sulfide (ZnS) and titanium dioxide (TiO{sub 2}) with defect of magnetized cold plasma (MCP) have been calculated theoretically by using characteristics transfer matrix method. The transmission spectra versus frequency have been analyzed for symmetric and asymmetric structure. Due to have a multiple band gaps in the asymmetric structure, we have taken the asymmetric structure for analysis with the parameters of MCP and the thicknesses of the dielectric materials. It is well known that magnetized cold plasma is an abnormal material because the permittivity changes with applied external magnetic field, and shows tunable photonic band gap for permittivity of the MCP. Now, the transmission spectra of the asymmetric structure versus frequency by inserting one or two magnetized cold plasma layer were analyzed with the variation of incident angles, the parameters of MCP, and the thicknesses of ZnS and TiO{sub 2} material. The analyzed transmission spectra of asymmetric structure with the variation of electron density, thicknesses of dielectric materials were obtained better results with defect of two plasma layers as compare to the defect of one layer of plasma. These obtained results reveal that the defect of two magnetized cold plasma layers of one dimensional asymmetric structure of ZnS, TiO{sub 2} may be used for the tunable multichannel filter at microwave region.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Tunable internal quantum well alignment in rationally designed oligomer-based perovskite films deposited by resonant infrared matrix-assisted pulsed laser evaporation

Hybrid perovskites incorporating conjugated organic cations enable unusual charge carrier interactions among organic and inorganic structural components, but are difficult to prepare as films due to disparate component chemical/physical characteristics (e.g., solubility, thermal stability). In this work, we demonstrate that resonant infrared matrix-assisted pulsed laser evaporation (RIR-MAPLE) mitigates these challenges, enabling facile deposition of lead-halide-based perovskite films incorporating variable-length oligothiophene cations. Density functional theory (DFT) predicts suitable organic and inorganic moieties that form quantum-well-like structures with targeted luminescence or exciton separation/quenching. RIR-MAPLE-deposited films enable confirmation of these predictions by optical measurements, which further display excited state behavior transcending traditional quantum-well models—i.e., with appropriate selection of specially synthesized organic/inorganic moieties, intercomponent carrier transfer efficiently converts excitons from singlet to triplet states in organics for which intersystem crossing cannot ordinarily compete with recombination. These observations demonstrate the uniquely versatile excited-state behavior in hybrid perovskite quantum wells, and the value of integrating DFT, organic synthesis, RIR-MAPLE and spectroscopy for screening/preparing rationally devised complex structures.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Cross-scale efficient tensor contractions for coupled cluster computations through multiple programming model backends

Coupled-cluster methods provide highly accurate models of molecular structure through explicit numerical calculation of tensors representing the correlation between electrons. These calculations are dominated by a sequence of tensor contractions, motivating the development of numerical libraries for such operations. While based on matrix–matrix multiplication, these libraries are specialized to exploit symmetries in the molecular structure and in electronic interactions, and thus reduce the size of the tensor representation and the complexity of contractions. The resulting algorithms are irregular and their parallelization has been previously achieved via the use of dynamic scheduling or specialized data decompositions. We introduce our efforts to extend the Libtensor framework to work in the distributed memory environment in a scalable and energy-efficient manner. We achieve up to 240× speedup compared with the optimized shared memory implementation of Libtensor. We attain scalability to hundreds of thousands of compute cores on three distributed-memory architectures (Cray XC30 and XC40, and IBM Blue Gene/Q), and on a heterogeneous GPU-CPU system (Cray XK7). As the bottlenecks shift from being compute-bound DGEMM's to communication-bound collectives as the size of the molecular system scales, we adopt two radically different parallelization approaches for handling load-imbalance, tasking and bulk synchronous models. Nevertheless, we preserve a unified interface to both programming models to maintain the productivity of computational quantum chemists.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Benefits of using multiple Raman laser wavelengths for characterizing defects in a UO 2 matrix

Abstract Raman spectroscopy is one of the most useful techniques for studying the structure of UO 2 and changes due to specific defects caused by doping, changes in stoichiometry, irradiation, or heating under oxidizing conditions. In this paper, we illustrate several aspects of the application of Raman techniques to the study of UO 2 , including the use of wavelength‐dependent excitation (455, 532, and 785 nm) to assess the effects of doping (Nd, Th, and Zr), ion irradiation, and in situ heating and oxidation (UO 2 to U 3 O 8 ). Additionally, we show examples of how correlative microscopy is possible using electron backscatter diffraction combined with Raman maps of specific vibration bands or of laser‐induced luminescence generated by rare‐earth dopants in the matrix. For each of these applications, we suggest optimal excitation wavelengths that vary depending on the desired data. Blue (455 nm) excitation tends to promote oxidation even at low powers, but because Raman spectra change little with doping, irradiation‐induced changes are easier to observe. Green (532 nm) excitation is optimal for observing electron–phonon resonance effects in UO 2 and offers a good compromise for high‐temperature oxidation experiments, delivering high‐quality spectra for both UO 2 and U 3 O 8 . Infrared (785 nm) excitation is best for observing “defect” bands associated with doping in UO 2 , as changes with irradiation are small. Raman spectroscopy is particularly suited for studying the stability of UO 2 towards oxidation in the presence of dopants simulating fission products, where electron–phonon resonant effects, dopant ion luminescence, and mapping can be used together to investigate structural rearrangement as a function of temperature. These techniques can offer insight into microstructural changes in UO 2 fuels at higher burnups envisioned in future reactors.

42 ENGINEERING↗

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