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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Beyond Generalized Eigenvalues in Lattice Quantum Field Theory

Two analysis techniques, the generalized eigenvalue method (GEM) or Prony's (or related) method (PM), are commonly used to analyze statistical estimates of correlation functions produced in lattice quantum field theory calculations. GEM takes full advantage of the matrix structure of correlation functions but only considers individual pairs of time separations when much more data exists. PM can be applied to many time separations and many individual matrix elements simultaneously but does not fully exploit the matrix structure of the correlation function. We combine both these methods into a single framework based on matrix polynomials. As these algebraic methods are well known for producing extensive spectral information about statistically-noisy data, the method should be paired with some information criteria, like the recently proposed Bayesean model averaging.

Fleming, George T.↗
DOE OSTI2019

Classification of local chemical environments from x-ray absorption spectra using supervised machine learning

We report that x-ray absorption spectroscopy is a premier element-specific technique for materials characterization. Specifically, the x-ray absorption near-edge structure (XANES) encodes important information about the local chemical environment of an absorbing atom, including coordination number, symmetry, and oxidation state. Interpreting XANES spectra is a key step towards understanding the structural and electronic properties of materials, and as such, extracting structural and electronic descriptors from XANES spectra is akin to solving a challenging inverse problem. Existing methods rely on empirical fingerprints, which are often qualitative or semiquantitative and not transferable. In this paper, we present a machine learning-based approach, which is capable of classifying the local coordination environments of the absorbing atom from simulated K-edge XANES spectra. The machine learning classifiers can learn important spectral features in a broad energy range without human bias and once trained, can make predictions on the fly. The robustness and fidelity of the machine learning method are demonstrated by an average 86% accuracy across the wide chemical space of oxides in eight 3d transition-metal families. Lastly, we found that spectral features beyond the preedge region play an important role in the local structure classification problem especially for the late 3d transition-metal elements.

36 MATERIALS SCIENCE↗
NASA NTRS2000

The Iron Project

Recent advances in theoretical atomic physics have enabled large-scale calculation of atomic parameters for a variety of atomic processes with high degree of precision. The development and application of these methods is the aim of the Iron Project. At present the primary focus is on collisional processes for all ions of iron, Fe I - FeXXVI, and other iron-peak elements; new work on radiative processes has also been initiated. Varied applications of the Iron Project work to X-ray astronomy are discussed, and more general applications to other spectral ranges are pointed out. The IP work forms the basis for more specialized projects such as the RmaX Project, and the work on photoionization/recombination, and aims to provide a comprehensive and self-consistent set of accurate collisional and radiative cross sections, and transition probabilities, within the framework of relativistic close coupling formulation using the Breit-Pauli R-Matrix method. An illustrative example is presented of how the IP data may be utilized in the formation of X-ray spectra of the K alpha complex at 6.7 keV from He-like Fe XXV.

Pradhan, Anil K.↗
DOE OSTI2022

A data science approach for analysis and reconstruction of spinodal-like composition fields in irradiated FeCrAl alloys

A statistical method for the analysis of continuously distributed data representative of composition fluctuations in irradiated FeCrAl alloys acquired using Energy Dispersive X-ray Spectroscopy (EDS) method is presented. Using probability distribution functions, direct and cross-covariances between the elemental compositions, the effects of alloy composition and irradiation dose were investigated on the spatial distribution and length scale of composition fluctuations at the nanoscale. We have observed that, for neutron-irradiated FeCrAl alloys, the distribution of Fe and Cr followed a left-skewed and right-skewed distribution, respectively for all (average) alloy compositions and irradiation doses. The analysis also revealed enhanced spatial gradients in the elemental compositions at higher irradiation dose. Direct and cross-covariance estimates of the experimental data were also utilized for reconstruction of composition data through fitting it to a parametric form of the covariance functions. Linear Model of Coregionalization was used to determine the parameters of the covariance functions. Subsequently, a spectral method was utilized for simulating a realization of the alloy compositions. Close correspondence was observed between the experimental and the reconstructed data which was analyzed using probability distribution functions and covariance functions. Composition space of the experimental and reconstructed data and dislocation velocities as a function of applied stress and line directions over the entire composition maps were also examined.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Calculation of Friction Factors and Nusselt Numbers for Twisted Elliptical Tube Heat Exchangers Using Nek5000

Twisted elliptical tube geometries for heat exchanger design are expected to offer significant enhancement in heat transfer with a marginal increase in frictional losses. The presented work focuses on computational fluid dynamics (CFD) simulations of heated molten salt flows through twisted elliptical tube geometries at low modified Froude numbers. In this work, the objectives are to evaluate the available correlations at low Froude numbers and to determine the impact of using a small gap to resolve contact points. The spectral element CFD code Nek5000 was used for all simulations, which were performed in periodic domains of triangular and square unit cells surrounding a single tube through a complete twist using an explicit filtering large eddy simulation (LES) method. The simulation methodology was validated by comparing to the experimental data of Tan et al. Excellent agreement was observed for this comparison. The Dzyubenko correlation for transitional flow was evaluated for a range of Froude numbers. This correlation demonstrated good agreement with LES results at high modified Froude number. As Froude number was decreased toward the bounds of the correlation, the agreement worsened. Cases were then simulated at low Froude number, testing the effects of tube spacing. It was determined that the laminar case for the square unit cell is the most affected by increasing gap size, which should be minimized to mitigate the effect. In the triangular unit cell, the laminar flow regime is also more significantly impacted by increasing gap size compared to the turbulent flow regime which was only marginally impacted.

42 ENGINEERING↗
NASA NTRS1995

Spectroscopic study of the seasonal variation of carbon monoxide vertical distribution above Kitt Peak

A method to retrieve elements of the carbon monoxide (CO) vertical distribution from ground-based high-resolution infrared solar spectra has been developed. The method is based on the fact that the total column amount retrieved by nonlinear least squares spectral fitting techniques depends on the shape of the assumed a priori profile and this dependence is a function of the absorption line intensity and the lower state energy of the transition. Four CO lines between 2057 and 2159/cm have been selected and the method has been tested on synthetic spectra. The CO total column content and average concentrations in two atmospheric layers (surface to 400 mbar and 400 mbar to the top of the atmosphere) can be retrieved with precisions of about 1% and less than 10%, respectively. Solar spectra recorded at Kitt Peak from 1982 to 1993 have been analyzed. The CO total column and the average concentration in the two layers show an asymmetrical seasonal cycle with extreme values of (1.1-2.1) x 10(exp 18) molecules cm(exp -2), (50-80) parts per billion by volume (ppbv) in the top layer and (80-160) ppbv in the bottom layer, and precisions of 1, 3, and 6%, respectively; a spring maximum and late summer minimum are observed.

Pougatchev, N. S.↗
DOE OSTI2025

The R -Process Alliance: Exploring the cosmic scatter among ten r -process sites with stellar abundances

Context. The astrophysical origin of the rapid neutron-capture process (r-process), responsible for producing roughly half of the elements heavier than iron, remains uncertain. Detailed chemical signatures from the oldest, most metal-poor stars, which act as fossil records of the earliest nucleosynthesis events, can be used to identify the dominant r-process sites. Aims. We present a homogeneous chemical abundance analysis of ten r-process element-enhanced stars. These old and metal-poor stars are strongly enriched in r-process elements with minimal contamination from other nucleosynthetic sources. By focusing on this chemically pure sample, we aim to investigate intrinsic variations in the r-process abundance patterns and explore their implications for the nature and potential diversity of r-process sites. Methods. We performed a detailed chemical abundance analysis of high-resolution, high-signal-to-noise spectra. For each star, we inspected over 1400 individual absorption lines using a combination of equivalent width measurements and spectral synthesis. The analysis was conducted under the assumption of 1D local thermodynamic equilibrium and employing the MOOG radiative transfer code. Results. We derived abundances for 54 chemical species, including 29 neutron-capture (n-capture) elements, covering the full mass range of the r-process abundance pattern. A kinematic analysis reveals that stars likely originated from ten kinematically distinct systems. Based on this assumption, we used the sample to probe the maximum variation expected from ten independent r-process nucleosynthesis events and computed the intrinsic dispersion of each element relative to Zr and Eu for the light and heavy r-process elements, respectively. This exercise resulted in a remarkably low cosmic scatter across the ten r-process sites enriching these stars; for the rare earth and third peak elements, for example, we find σ [La/Eu] = 0.08 and σ [Os/Eu] = 0.11 dex, while the scatter between light and heavy elements, σ [Zr/Eu] , is slightly higher at 0.18 dex. Conclusions. The elemental abundance patterns across the ten independent r-process sites show remarkably small cosmic dispersions. This minimal dispersion suggests a high degree of uniformity in r-process yields across diverse astrophysical environments.

Astronomy and AstroPhysics↗
NASA NTRS2014

The Virtual Observatory Service TheoSSA: Establishing a Database of Synthetic Stellar Flux Standards II. NLTE Spectral Analysis of the OB-Type Subdwarf Feige 110

Context. In the framework of the Virtual Observatory (VO), the German Astrophysical VO (GAVO) developed the registered service TheoSSA (Theoretical Stellar Spectra Access). It provides easy access to stellar spectral energy distributions (SEDs) and is intended to ingest SEDs calculated by any model-atmosphere code, generally for all effective temperatures, surface gravities, and elemental compositions. We will establish a database of SEDs of flux standards that are easily accessible via TheoSSA's web interface. Aims. The OB-type subdwarf Feige 110 is a standard star for flux calibration. State-of-the-art non-local thermodynamic equilibrium stellar-atmosphere models that consider opacities of species up to trans-iron elements will be used to provide a reliable synthetic spectrum to compare with observations. Methods. In case of Feige 110, we demonstrate that the model reproduces not only its overall continuum shape from the far-ultraviolet (FUV) to the optical wavelength range but also the numerous metal lines exhibited in its FUV spectrum. Results. We present a state-of-the-art spectral analysis of Feige 110. We determined Teff =47 250 +/- 2000 K, log g=6.00 +/- 0.20, and the abundances of He, N, P, S, Ti, V, Cr, Mn, Fe, Co, Ni, Zn, and Ge. Ti, V, Mn, Co, Zn, and Ge were identified for the first time in this star. Upper abundance limits were derived for C, O, Si, Ca, and Sc. Conclusions. The TheoSSA database of theoretical SEDs of stellar flux standards guarantees that the flux calibration of astronomical data and cross-calibration between different instruments can be based on models and SEDs calculated with state-of-the-art model atmosphere codes.

Observatory↗
DOE OSTI2016

Generalization of mixed multiscale finite element methods with applications

Many science and engineering problems exhibit scale disparity and high contrast. The small scale features cannot be omitted in the physical models because they can affect the macroscopic behavior of the problems. However, resolving all the scales in these problems can be prohibitively expensive. As a consequence, some types of model reduction techniques are required to design efficient solution algorithms. For practical purpose, we are interested in mixed finite element problems as they produce solutions with certain conservative properties. Existing multiscale methods for such problems include the mixed multiscale finite element methods. We show that for complicated problems, the mixed multiscale finite element methods may not be able to produce reliable approximations. This motivates the need of enrichment for coarse spaces. Two enrichment approaches are proposed, one is based on generalized multiscale finte element metthods (GMsFEM), while the other is based on spectral element-based algebraic multigrid (rAMGe). The former one, which is called mixed GMsFEM, is developed for both Darcy’s flow and linear elasticity. Application of the algorithm in two-phase flow simulations are demonstrated. For linear elasticity, the algorithm is subtly modified due to the symmetry requirement of the stress tensor. The latter enrichment approach is based on rAMGe. The algorithm differs from GMsFEM in that both of the velocity and pressure spaces are coarsened. Due the multigrid nature of the algorithm, recursive application is available, which results in an efficient multilevel construction of the coarse spaces. Stability, convergence analysis, and exhaustive numerical experiments are carried out to validate the proposed enrichment approaches. iii

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2004

Adaptive Numerical Dissipative Control in High Order Schemes for Multi-D Non-Ideal MHD

The goal is to extend our adaptive numerical dissipation control in high order filter schemes and our new divergence-free methods for ideal MHD to non-ideal MHD that include viscosity and resistivity. The key idea consists of automatic detection of different flow features as distinct sensors to signal the appropriate type and amount of numerical dissipation/filter where needed and leave the rest of the region free of numerical dissipation contamination. These scheme-independent detectors are capable of distinguishing shocks/shears, flame sheets, turbulent fluctuations and spurious high-frequency oscillations. The detection algorithm is based on an artificial compression method (ACM) (for shocks/shears), and redundant multi-resolution wavelets (WAV) (for the above types of flow feature). These filter approaches also provide a natural and efficient way for the minimization of Div(B) numerical error. The filter scheme consists of spatially sixth order or higher non-dissipative spatial difference operators as the base scheme for the inviscid flux derivatives. If necessary, a small amount of high order linear dissipation is used to remove spurious high frequency oscillations. For example, an eighth-order centered linear dissipation (AD8) might be included in conjunction with a spatially sixth-order base scheme. The inviscid difference operator is applied twice for the viscous flux derivatives. After the completion of a full time step of the base scheme step, the solution is adaptively filtered by the product of a 'flow detector' and the 'nonlinear dissipative portion' of a high-resolution shock-capturing scheme. In addition, the scheme independent wavelet flow detector can be used in conjunction with spatially compact, spectral or spectral element type of base schemes. The ACM and wavelet filter schemes using the dissipative portion of a second-order shock-capturing scheme with sixth-order spatial central base scheme for both the inviscid and viscous MHD flux derivatives and a fourth-order Runge-Kutta method are denoted.

Yee, H. C.↗
DOE OSTI2019

Revealing Nanoscale Energy Flow Using Ultrafast THz to X-ray Beams (Final Technical Report)

We developed novel spectroscopic methods and made use of them to study energy flow and material properties on nanometer length scales and ultrafast time scales. Access to short length scales was provided through the use of light beams with short wavelengths (EUV through hard x-ray spectral ranges) and/or fabricated structural elements with nanometer dimensions. Recent advances in tabletop high harmonic generation of extreme ultraviolet (EUV) pulses were exploited to measure thermal transport and acoustic vibrations using time-resolved diffraction from photoexcited periodic nanostructures, revealing new physics that arises at length scales of tens to hundreds of nm. The tabletop EUV sources as well as the FERMI free electron laser at FERMI-Elettra in Trieste were used to generate as well as measure nanoscale thermoelastic responses without the need for patterned nanostructures, with the short length scale coming from optical interference patterns formed by crossing pairs of beams in transient grating experiments. We also used EUV and optical sources to excite and monitor ultrahigh-frequency acoustic waves (coherent phonons) at ultraflat interfaces and multilayer structures, extending our measurements of the highest-frequency coherent acoustic waves observed to date. Our measurements of acoustic properties allowed direct calculation of thermal conductivities which can be compared with our measurements of thermal transport and with first-principles calculations. Terahertz-frequency acoustic measurements can also be used to reveal complex relaxation dynamics in glass-forming liquids and partially disordered solids. Acoustic measurements were used to investigate the confinement effect in ultrathin liquid layers and to characterize mechanical properties of ultrathin solid layers. The methods we developed have broad fundamental applications and may also enable new practical metrology for use in nanoelectronics, just as earlier methods we developed have found commercial applications in microelectronics metrology.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Development of High Energy Resolution Fluorescence Detection Methods for Advanced Microscale X-ray Absorption Fine Structure Analysis of Critical Elements (Final Report)

This project is developing High-Energy Resolution Fluorescence Detection (HERFD) X-ray Absorption Fine-Structure Spectroscopy (XAFS) at the hard X-ray microprobe beamline at GSECARS beamline 13-ID-E, at the Advanced Photon Source at Argonne National Laboratory. This enhancement will improve sensitivity and spectral interpretation limitations of conventional XAFS which uses energy dispersive solid-state detectors (SSD) to measure the total fluorescence yield (TFY-XAFS). By using high-quality Si and Ge crystal analyzers to select X-ray fluorescence (XRF) from specific emission lines, background signals from other elements or X-ray scattering that can paralyze SSDs can be nearly eliminated, improving the sensitivity to the oxidation and chemical state of dilute species even though the solid angle of the analyzers is relatively small. Furthermore, by using analyzers of low-strain Si or Ge, the energy selection can be smaller than the natural widths of the core electron level. We are particularly interested in applying these enhanced sensitivities to Lanthanide series of rare-earth elements, which are typically at concentrations at or below 10 ppm, and where spectral overlaps with the 3rd row transition metals degrade sensitivity.

47 OTHER INSTRUMENTATION↗
DOE OSTI2013

Analysis of breathing cracks using vibrations

The influence of half-ellipse-shaped fatigue cracks and machined through-thickness cuts on the impact response of cantilever beam samples were analysed using the Finite Element Method and compared to experimental data for different crack depths. The effect of sample width was analysed for geometries with fatigue cracks (aspect ratio a/c = 0.45) and through-thickness cuts (rectangular cracks). The differences between both types of damage were analysed numerically and experimentally. The effect of sample width was studied and it was found that the behaviour of the cantilever with a fatigue-crack approaches that of the saw cut sample when the fatigue crack reaches the edges of the test piece. Acceleration data were analysed using the Fast Fourier Transform algorithm and Power Density Spectra (PSD) were obtained. For fatigue-cracked samples, harmonics of the frequencies of natural modes of oscillation were found. Analytical modelling was done using a mass-spring-damper system for studying the bilinear behaviour of the stiffness element. Harmonics found were assigned to the breathing behaviour of the crack. The detection threshold using frequency shifts inspection was twice as high as using spectral analysis. This would allow crack detection at half of the fatigue life of the specimen.

42 ENGINEERING↗
NASA NTRS1973

Method of study of the possibility of predicting the quality of treatment in polishing by vibroacoustical processes

The quality of vibroacoustical surface polishing and the deviation formation process of the surfaces were studied using a polishing mill unit. Data cover spectral composition of vibration accelerations and vibration displacements of individual elements, precision rotation of the polishing circle spindle in static and dynamic operation modes, spectral composition of relative vibrations of polishing circle and the part being processed, statistical and dynamic rigidity of individual elements, and APFC of the elastic system of the mill stand. The effect of individual spindle parameters on vibroacoustical characteristics of the system was also discussed as well as the spectrum measurement of the disturbing force.

Trubnikov, V. V.↗
NASA NTRS2016

Wide-Field InfraRed Survey Telescope (WFIRST) Slitless Spectrometer: Design, Prototype, and Results

The slitless spectrometer plays an important role in the Wide-Field InfraRed Survey Telescope (WFIRST) mission for the survey of emission-line galaxies. This will be an unprecedented very wide field, HST quality 3D survey of emission line galaxies. The concept of the compound grism as a slitless spectrometer has been presented previously. The presentation briefly discusses the challenges and solutions of the optical design, and recent specification updates, as well as a brief comparison between the prototype and the latest design. However, the emphasis of this paper is the progress of the grism prototype: the fabrication and test of the complicated diffractive optical elements and powered prism, as well as grism assembly alignment and testing. Especially how to use different tools and methods, such as IR phase shift and wavelength shift interferometry, to complete the element and assembly tests. The paper also presents very encouraging results from recent element tests to assembly tests. Finally we briefly touch the path forward plan to test the spectral characteristic, such as spectral resolution and response.

Grism↗
DOE OSTI2018

Elucidating ultrafast electron dynamics at surfaces using extreme ultraviolet (XUV) reflection–absorption spectroscopy

Here we review the recent development of extreme ultraviolet reflection–absorption (XUV-RA) spectroscopy. This method combines the benefits of X-ray absorption spectroscopy, such as element, oxidation, and spin state specificity, with surface sensitivity and ultrafast time resolution, having a probe depth of only a few nm and an instrument response less than 100 fs. Using this technique we investigated the ultrafast electron dynamics at a hematite (α-Fe 2 O 3 ) surface. Surface electron trapping and small polaron formation both occur in 660 fs following photoexcitation. These kinetics are independent of surface morphology indicating that electron trapping is not mediated by defects. Instead, small polaron formation is proposed as the likely driving force for surface electron trapping. We also show that in Fe 2 O 3 , Co 3 O 4 , and NiO, band gap excitation promotes electron transfer from O 2p valence band states to metal 3d conduction band states. In addition to detecting the photoexcited electron at the metal M 2,3 -edge, the valence band hole is directly observed as transient signal at the O L 1 -edge. The size of the resulting charge transfer exciton is on the order of a single metal–oxygen bond length. Spectral shifts at the O L 1 -edge correlate with metal–oxygen bond covalency, confirming the relationship between valence band hybridization and the overpotential for water oxidation. Furthermore, these examples demonstrate the unique ability to measure ultrafast electron dynamics with element and chemical state resolution using XUV-RA spectroscopy. Accordingly, this method is poised to play an important role to reveal chemical details of previously unseen surface electron dynamics.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2005

Multi-Dimensional Spectral Difference Method for Unstructured Grids

A new, high-order, conservative, and efficient method for conservation laws on unstructured grids is developed. It combines the best features of structured and unstructured grid methods to attain computational efficiency and geometric flexibility; it utilizes the concept of discontinuous and high-order local representations to achieve conservation and high accuracy; and it is based on the finite-difference formulation for simplicity. Universal reconstructions are obtained by distributing unknowns in a geometrically similar manner for all unstructured cells. Placements of the unknown and flux points with various order of accuracy are given for the line, triangular and tetrahedral elements. The data structure of the new method permits an optimum use of cache memory, resulting in further computational efficiency on modern computers. A new pointer system is developed that reduces memory requirements and simplifies programming for any order of accuracy. Numerical solutions are presented and compared with the exact solutions for wave propagation problems in both two and three dimensions to demonstrate the capability of the method. Excellent agreement has been found. The method is simpler and more efficient than previous discontinuous Galerkin and spectral volume methods for unstructured grids.

Liu, Yen↗
DOE OSTI2014

Discontinuous diffusion synthetic acceleration for S{sub n} transport on 2D arbitrary polygonal meshes

In this paper, a Diffusion Synthetic Acceleration (DSA) technique applied to the S{sub n} radiation transport equation is developed using Piece-Wise Linear Discontinuous (PWLD) finite elements on arbitrary polygonal grids. The discretization of the DSA equations employs an Interior Penalty technique, as is classically done for the stabilization of the diffusion equation using discontinuous finite element approximations. The penalty method yields a system of linear equations that is Symmetric Positive Definite (SPD). Thus, solution techniques such as Preconditioned Conjugate Gradient (PCG) can be effectively employed. Algebraic MultiGrid (AMG) and Symmetric Gauss–Seidel (SGS) are employed as conjugate gradient preconditioners for the DSA system. AMG is shown to be significantly more efficient than SGS. Fourier analyses are carried out and we show that this discontinuous finite element DSA scheme is always stable and effective at reducing the spectral radius for iterative transport solves, even for grids with high-aspect ratio cells. Numerical results are presented for different grid types: quadrilateral, hexagonal, and polygonal grids as well as grids with local mesh adaptivity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗