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At least 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Bayesian Abel Inversion in Quantitative X-Ray Radiography

A common image formation process in high-energy X-ray radiography is to have a pulsed power source that emits X-rays through a scene, a scintillator that absorbs X-rays and uoresces in the visible spectrum in response to the absorbed photons, and a CCD camera that images the visible light emitted from the scintillator. The intensity image is related to areal density, and, for an object that is radially symmetric about a central axis, the Abel transform then gives the object's volumetric density. Two of the primary drawbacks to classical variational methods for Abel inversion are their sensitivity to the type and scale of regularization chosen and the lack of natural methods for quantifying the uncertainties associated with the reconstructions. In this work we cast the Abel inversion problem within a statistical framework in order to compute volumetric object densities from X-ray radiographs and to quantify uncertainties in the reconstruction. A hierarchical Bayesian model is developed with a likelihood based on a Gaussian noise model and with priors placed on the unknown density pro le, the data precision matrix, and two scale parameters. This allows the data to drive the localization of features in the reconstruction and results in a joint posterior distribution for the unknown density pro le, the prior parameters, and the spatial structure of the precision matrix. Results of the density reconstructions and pointwise uncertainty estimates are presented for both synthetic signals and real data from a U.S. Department of Energy X-ray imaging facility.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

Kinetic fluid moments closure for a magnetized plasma with collisions

A novel method aimed at a kinetic moments closure for a magnetized plasma with collisions is proposed. The velocity distribution function for each species is expanded in 8 Gaussian Radial Basis Functions (GRBFs) which are essentially shifted Maxwellians at eight representative 3D-velocity points of drift. The vector of 8 fluid moments (for particle density, 3 particle fluxes, total energy density, and 3 energy fluxes) has an 8x8 analytic linear matrix relation to the vector of 8 GRBF density weighs in 3D-real space. The 8 fluid moments with sources for each species are advanced in time while the 8 GRBF weighs are determined from the 8x8 inverse matrix. The two closure moments (for the stress tensor and the energy weighted stress tensor) are linearly determined from the GRBF weighs. Most importantly the velocity moments of the nonlinear Coulomb Fokker-Planck collision operator [Rosenbluth et al, Phys. Rev 107, 1957] are evaluated from the GRBF weights. Generalization from 8 to 12, 16, 20 .., in an energy weighted moment hierarchy is straightforward. The electric field follows from a generalized vorticity (quasi-neutral charge conservation) equation. A strong drift ordering approximation can be applied to eliminate any spuriously unstable high frequency cyclotron motions. A novel weak drift ordering two-time step scheme avoids the vorticity equation by following ion cyclotron motion in time to get the electric field with ion gyroaveraging. Inclusion of low-beta magnetic perturbations is straightforward.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

From thermoelectric bulk to nanomaterials: Current progress for Bi 2 Te 3 and CoSb 3 : From thermoelectric bulk to nanomaterials

We synthesized Bi 2 Te 3 and CoSb 3 based nanomaterials and their thermoelectric, structural, and vibrational properties analyzed to assess and reduce ZT-limiting mechanisms. The same preparation and/or characterization methods were applied in the different materials systems. Single-crystalline, ternary p-type Bi 15 Sb 29 Te 56 , and n-type Bi 38 Te 55 Se 7 nanowires with power factors comparable to nanostructured bulkmaterialswere prepared by potential-pulsed electrochemical deposition in a nanostructured Al 2 O 3 matrix. p-type Sb 2 Te 3 , n-type Bi 2 Te 3 , and n-type CoSb 3 thin films were grown at room temperature using molecular beam epitaxy and were subsequently annealed at elevated temperatures. It yielded polycrystalline, single phase thin films with optimized charge carrier densities. In CoSb 3 thin films the speed of sound could be reduced by filling the cage structure with Yb and alloying with Fe yielded p-type material. Bi 2 (Te 0.91 Se 0.09 ) 3 /SiC and (Bi 0.26 Sb 0.74 ) 2 Te 3 /SiC nanocomposites with low thermal conductivities and ZT values larger than 1 were prepared by spark plasma sintering. Nanostructure, texture, chemical composition, as well as electronic and phononic excitations were investigated by X-ray diffraction, nuclear resonance scattering, inelastic neutron scattering, M ossbauer spectroscopy, and transmission electron microscopy. Furthermore, for Bi 2 Te 3 materials, ab-initio calculations together with equilibrium and non-equilibrium molecular dynamics simulations for point defects yielded their formation energies and their effect on lattice thermal conductivity, respectively. Current advances in thermoelectric Bi 2 Te 3 and CoSb 3 based nanomaterials are summarized. Advanced synthesis and characterization methods and theoreticalmodelingwere combined to assess and reduce ZT-limiting mechanisms in these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm

Construction of the exact exchange matrix, K, is typically the rate-determining step in hybrid density functional theory, and therefore, new approaches with increased efficiency are highly desirable. We present a framework with potential for greatly improved efficiency by computing a compressed exchange matrix that yields the exact exchange energy, gradient, and direct inversion of the iterative subspace (DIIS) error vector. The compressed exchange matrix is constructed with one index in the compact molecular orbital basis and the other index in the full atomic orbital basis. To illustrate the advantages, we present a practical algorithm that uses this framework in conjunction with the resolution of the identity (RI) approximation. We demonstrate that convergence using this method, referred to hereafter as occupied orbital RI-K (occ-RI-K), in combination with the DIIS algorithm is well-behaved, that the accuracy of computed energetics is excellent (identical to conventional RI-K), and that significant speedups can be obtained over existing integral-direct and RI-K methods. For a 4400 basis function C{sub 68}H{sub 22} hydrogen-terminated graphene fragment, our algorithm yields a 14 × speedup over the conventional algorithm and a speedup of 3.3 × over RI-K.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2013

Atomic data for beam-stimulated plasma spectroscopy in fusion plasmas

Injection of high energy atoms into a confined plasma volume is an established diagnostic technique in fusion research. This method strongly depends on the quality of atomic data for charge-exchange recombination spectroscopy (CXRS), motional Stark effect (MSE) and beam-emission spectroscopy (BES). We present some examples of atomic data for CXRS and review the current status of collisional data for parabolic states of hydrogen atoms that are used for accurate MSE modeling. It is shown that the collisional data require knowledge of the excitation density matrix including the off-diagonal matrix elements. The new datasets for transitions between parabolic states are used in an extended collisional-radiative model. The ratios between the {sigma}- and {pi}-components and the beam-emission rate coefficients are calculated in a quasi-steady state approximation. Good agreement with the experimental data from JET is found which points out to strong deviations from the statistical distribution for magnetic sublevels.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Acoustic radiation force on a rigid elliptical cylinder in plane (quasi)standing waves

The acoustic radiation force on a 2D elliptical (non-circular) cylinder centered on the axis of wave propagation of plane quasi-standing and standing waves is derived, based on the partial-wave series expansion (PWSE) method in cylindrical coordinates. A non-dimensional acoustic radiation force function, which is the radiation force per unit length, per characteristic energy density and per unit cross-sectional surface of the ellipse, is defined in terms of the scattering coefficients that are determined by applying the Neumann boundary condition for an immovable surface. A system of linear equations involving a single numerical integration procedure is solved by matrix inversion. Numerical simulations showing the transition from the quasi-standing to the (equi-amplitude) standing wave behaviour are performed with particular emphasis on the aspect ratio a/b, where a and b are the ellipse semi-axes, as well as the dimensionless size parameter kb (where k is the wavenumber), without the restriction to a particular range of frequencies. It is found that at high kb values > 1, the radiation force per length with broadside incidence is larger, whereas the opposite situation occurs in the long-wavelength limit (i.e., kb < 1). The results are particularly relevant in acoustic levitation of elliptical cylinders, the acoustic stabilization of liquid columns in a host medium, acousto-fluidics devices, and other particle dynamics applications to name a few. Moreover, the formalism presented here may be effectively applied to compute the acoustic radiation force on other 2D surfaces of arbitrary shape such as super-ellipses, Chebyshev cylindrical particles, or other non-circular geometries.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

An investigation of wear behaviors of different Monel alloys produced by powder metallurgy

In the present study, wear behaviors of Monel 400, Monel 404, Monel R-405 and Monel K-500 alloys produced by Powder Metallurgy (P/M) method were investigated. These compounds prepared from elemental powders were cold-pressed (600 MPa) and then, sintered at 1150°C for 2 hours and cooled down to the room temperature in furnace environment. Monel alloys produced by the P/M method were characterized through scanning electron microscope (SEM+EDS), X-ray diffraction (XRD), hardness and density measurements. In wear tests, standard pin-on-disk type device was used. Specimens produced within four different Monel Alloys were tested under 1ms{sup −1} sliding speed, under three different loads (20N, 30N and 40N) and five different sliding distances (400-2000 m). The results show that Monel Alloys have γ matrix and that Al{sub 0,9}Ni{sub 4,22} intermetallic phase was formed in the structure. Also, the highest hardness value was measured with the Monel K-500 alloy. In wear tests, the maximum weight loss according to the sliding distance, was observed in Monel 400 and Monel 404 alloys while the minimum weight loss was achieved by the Monel K-500 alloy.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Flow annealed importance sampling bootstrap meets differentiable particle physics

High-energy physics requires the generation of large numbers of simulated data samples from complex but analytically tractable distributions called matrix elements. Surrogate models, such as normalizing flows, are gaining popularity for this task due to their computational efficiency. We adopt an approach based on flow annealed importance sampling bootstrap (FAB) that evaluates the differentiable target density during training and helps avoid the costly generation of training data in advance. We show that FAB reaches higher sampling efficiency with fewer target evaluations in high dimensions in comparison to other methods.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2014

Quantifying Energetics of Topological Frustration in Carbon Nanostructures

We develop a graph theoretical formalism to account for the fact that sp2 carbon can become spin ordered or generate free radicals for purely topological reasons. The graph theory method is combined with open-density-functional theory calculations to establish the existence of a universal energy of frustration term that is shown to greatly improve the description of carbon nanostructure energetics using classical force-fields. The methodology is illustrated for a number of systems and, owing to the small computational overhead associated, is shown to be easily integratable into any modeling approach based on an adjacency matrix.

Bullard, Zachary↗
DOE OSTI2022

Efficient machine-learning model for fast assessment of elastic properties of high-entropy alloys

We combined descriptor-based analytical models for stiffness-matrix and elastic-moduli with mean-field methods to accelerate assessment of technologically useful properties of high-entropy alloys, such as strength and ductility. Model training for elastic properties uses Sure-Independence Screening (SIS) and Sparsifying Operator (SO) method yielding an optimal analytical model, constructed with meaningful atomic features to predict target properties. Computationally inexpensive analytical descriptors were trained using a database of elastic properties determined from density functional theory for binary and ternary subsets of Nb-Mo-Ta-W-V refractory alloys. The optimal Elastic-SISSO models, extracted from an exponentially large feature space, give an extremely accurate prediction of target properties, similar to or better than other models, with some verified from existing experiments. Here we also show that electronegativity variance and elastic-moduli can directly predict trends in ductility and yield strength of refractory HEAs, and reveals promising alloy concentration regions.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Benchmark calculations on the lowest-energy singlet, triplet, and quintet states of the four-electron harmonium atom

For a wide range of confinement strengths ω, explicitly-correlated calculations afford approximate energies E(ω) of the ground and low-lying excited states of the four-electron harmonium atom that are within few μhartree of the exact values, the errors in the respective energy components being only slightly higher. This level of accuracy constitutes an improvement of several orders of magnitude over the previously published data, establishing a set of benchmarks for stringent calibration and testing of approximate electronic structure methods. Its usefulness is further enhanced by the construction of differentiable approximants that allow for accurate computation of E(ω) and its components for arbitrary values of ω. The diversity of the electronic states in question, which involve both single- and multideterminantal first-order wavefunctions, and the availability of the relevant natural spinorbitals and their occupation numbers make the present results particularly useful in research on approximate density-matrix functionals. The four-electron harmonium atom is found to possess the {sup 3}P{sub +} triplet ground state at strong confinements and the {sup 5}S{sub −} quintet ground state at the weak ones, the energy crossing occurring at ω ≈ 0.0240919.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2014

Designing Radiation Resistance in Materials for Fusion Energy

Proposed fusion and advanced (Generation IV) fission energy systems require high performance materials capable of satisfactory operation up to neutron damage levels approaching 200 atomic displacements per atom with large amounts of transmutant hydrogen and helium isotopes. After a brief overview of fusion reactor concepts and radiation effects phenomena in structural and functional (non-structural) materials, three fundamental options for designing radiation resistance are outlined: Utilize matrix phases with inherent radiation tolerance, select materials where vacancies are immobile at the design operating temperatures, or construct high densities of point defect recombination sinks. Environmental and safety considerations impose several additional restrictions on potential materials systems, but reduced activation ferritic/martensitic steels (including thermomechanically treated and oxide dispersion strengthened options) and silicon carbide ceramic composites emerge as robust structural materials options. Materials modeling (including computational thermodynamics) and advanced manufacturing methods are poised to exert a major impact in the next ten years.

Zinkle, Steven J↗
NASA NTRS2002

The Frequency Detuning Correction and the Asymmetry of Line Shapes: The Far Wings of H2O-H2O

A far-wing line shape theory which satisfies the detailed balance principle is applied to the H2O-H2O system. Within this formalism, two line shapes are introduced, corresponding to band-averages over the positive and negative resonance lines, respectively. Using the coordinate representation, the two line shapes can be obtained by evaluating 11-dimensional integrations whose integrands are a product of two factors. One depends on the interaction between the two molecules and is easy to evaluate. The other contains the density matrix of the system and is expressed as a product of two 3-dimensional distributions associated with the density matrices of the absorber and the perturber molecule, respectively. If most of the populated states are included in the averaging process, to obtain these distributions requires extensive computer CPU time, but only have to be computed once for a given temperature. The 11-dimensional integrations are evaluated using the Monte Carlo method, and in order to reduce the variance, the integration variables are chosen such that the sensitivity of the integrands on them is clearly distinguished.

Ma, Q.↗
NASA NTRS2009

The Principle of Energetic Consistency

A basic result in estimation theory is that the minimum variance estimate of the dynamical state, given the observations, is the conditional mean estimate. This result holds independently of the specifics of any dynamical or observation nonlinearity or stochasticity, requiring only that the probability density function of the state, conditioned on the observations, has two moments. For nonlinear dynamics that conserve a total energy, this general result implies the principle of energetic consistency: if the dynamical variables are taken to be the natural energy variables, then the sum of the total energy of the conditional mean and the trace of the conditional covariance matrix (the total variance) is constant between observations. Ensemble Kalman filtering methods are designed to approximate the evolution of the conditional mean and covariance matrix. For them the principle of energetic consistency holds independently of ensemble size, even with covariance localization. However, full Kalman filter experiments with advection dynamics have shown that a small amount of numerical dissipation can cause a large, state-dependent loss of total variance, to the detriment of filter performance. The principle of energetic consistency offers a simple way to test whether this spurious loss of variance limits ensemble filter performance in full-blown applications. The classical second-moment closure (third-moment discard) equations also satisfy the principle of energetic consistency, independently of the rank of the conditional covariance matrix. Low-rank approximation of these equations offers an energetically consistent, computationally viable alternative to ensemble filtering. Current formulations of long-window, weak-constraint, four-dimensional variational methods are designed to approximate the conditional mode rather than the conditional mean. Thus they neglect the nonlinear bias term in the second-moment closure equation for the conditional mean. The principle of energetic consistency implies that, to precisely the extent that growing modes are important in data assimilation, this term is also important.

Cohn, Stephen E.↗
DOE OSTI2016

Cost-effective description of strong correlation: Efficient implementations of the perfect quadruples and perfect hextuples models

Novel implementations based on dense tensor storage are presented here for the singlet-reference perfect quadruples (PQ) [J. A. Parkhill et al., J. Chem. Phys. 130, 084101 (2009)] and perfect hextuples (PH) [J. A. Parkhill and M. Head-Gordon, J. Chem. Phys. 133, 024103 (2010)] models. The methods are obtained as block decompositions of conventional coupled-cluster theory that are exact for four electrons in four orbitals (PQ) and six electrons in six orbitals (PH), but that can also be applied to much larger systems. PQ and PH have storage requirements that scale as the square, and as the cube of the number of active electrons, respectively, and exhibit quartic scaling of the computational effort for large systems. Applications of the new implementations are presented for full-valence calculations on linear polyenes (C n H n+2 ), which highlight the excellent computational scaling of the present implementations that can routinely handle active spaces of hundreds of electrons. The accuracy of the models is studied in the π space of the polyenes, in hydrogen chains (H 50 ), and in the π space of polyacene molecules. In all cases, the results compare favorably to density matrix renormalization group values. With the novel implementation of PQ, active spaces of 140 electrons in 140 orbitals can be solved in a matter of minutes on a single core workstation, and the relatively low polynomial scaling means that very large systems are also accessible using parallel computing.

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

SAMBA: Sparse Approximation of Moment-Based Arbitrary Polynomial Chaos

A new arbitrary Polynomial Chaos (aPC) method is presented for moderately high-dimensional problems characterised by limited input data availability. The proposed methodology improves the algorithm of aPC and extends the method, that was previously only introduced as tensor product expansion, to moderately high-dimensional stochastic problems. The fundamental idea of aPC is to use the statistical moments of the input random variables to develop the polynomial chaos expansion. This approach provides the possibility to propagate continuous or discrete probability density functions and also histograms (data sets) as long as their moments exist, are finite and the determinant of the moment matrix is strictly positive. For cases with limited data availability, this approach avoids bias and fitting errors caused by wrong assumptions. In this work, an alternative way to calculate the aPC is suggested, which provides the optimal polynomials, Gaussian quadrature collocation points and weights from the moments using only a handful of matrix operations on the Hankel matrix of moments. It can therefore be implemented without requiring prior knowledge about statistical data analysis or a detailed understanding of the mathematics of polynomial chaos expansions. The extension to more input variables suggested in this work, is an anisotropic and adaptive version of Smolyak's algorithm that is solely based on the moments of the input probability distributions. It is referred to as SAMBA (PC), which is short for Sparse Approximation of Moment-Based Arbitrary Polynomial Chaos. It is illustrated that for moderately high-dimensional problems (up to 20 different input variables or histograms) SAMBA can significantly simplify the calculation of sparse Gaussian quadrature rules. SAMBA's efficiency for multivariate functions with regard to data availability is further demonstrated by analysing higher order convergence and accuracy for a set of nonlinear test functions with 2, 5 and 10 different input distributions or histograms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation

An efficient implementation is presented for analytic gradients of the coupled-cluster singles and doubles (CCSD) method with the density-fitting approximation, denoted DF-CCSD. Frozen core terms are also included. When applied to a set of alkanes, the DF-CCSD analytic gradients are significantly accelerated compared to conventional CCSD for larger molecules. The efficiency of our DF-CCSD algorithm arises from the acceleration of several different terms, which are designated as the “gradient terms”: computation of particle density matrices (PDMs), generalized Fock-matrix (GFM), solution of the Z-vector equation, formation of the relaxed PDMs and GFM, back-transformation of PDMs and GFM to the atomic orbital (AO) basis, and evaluation of gradients in the AO basis. For the largest member of the alkane set (C{sub 10}H{sub 22}), the computational times for the gradient terms (with the cc-pVTZ basis set) are 2582.6 (CCSD) and 310.7 (DF-CCSD) min, respectively, a speed up of more than 8-folds. For gradient related terms, the DF approach avoids the usage of four-index electron repulsion integrals. Based on our previous study [U. Bozkaya, J. Chem. Phys. 141, 124108 (2014)], our formalism completely avoids construction or storage of the 4-index two-particle density matrix (TPDM), using instead 2- and 3-index TPDMs. The DF approach introduces negligible errors for equilibrium bond lengths and harmonic vibrational frequencies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1976

Radiation in the earth's atmosphere - Its radiance, polarization, and ellipticity

A matrix operator method for a model of the real atmosphere is used to calculate the complete radiation field of the atmosphere. The radiance, direction and amount of polarization, and ellipticity are obtained at the top and bottom of the atmosphere for three values of the surface albedo (0, 0.15, 0.90) and five solar zenith angles, taking account of molecular absorption and scattering (including by ozone) together with the variation of the density of these molecules with height.

Hitzfelder, S. J.↗