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At least 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

A new weak Galerkin finite element method for elliptic interface problems

We introduce and analyze a new weak Galerkin (WG) finite element method in this paper for solving second order elliptic equations with discontinuous coefficients and interfaces. Comparing with the existing WG algorithm for solving the same type problems, the present WG method has a simpler variational formulation and fewer unknowns. Moreover, the new WG algorithm allows the use of finite element partitions consisting of general polytopal meshes and can be easily generalized to high orders. Optimal order error estimates in both H1 and L2 norms are established for the present WG finite element solutions. We conducted extensive numerical experiments in order to examine the accuracy, flexibility, and robustness of the proposed WG interface approach. In solving regular elliptic interface problems, high order convergences are numerically confirmed by using piecewise polynomial basis functions of high degrees. Moreover, the WG method is shown to be able to accommodate very complicated interfaces, due to its flexibility in choosing finite element partitions. Finally, in dealing with challenging problems with low regularities, the piecewise linear WG method is capable of delivering a second order of accuracy in L∞ norm for both C1 and H2 continuous solutions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Spectral element method for elastic and acoustic waves in frequency domain

Numerical techniques in time domain are widespread in seismic and acoustic modeling. In some applications, however, frequency-domain techniques can be advantageous over the time-domain approach when narrow band results are desired, especially if multiple sources can be handled more conveniently in the frequency domain. Moreover, the medium attenuation effects can be more accurately and conveniently modeled in the frequency domain. In this paper, we present a spectral-element method (SEM) in frequency domain to simulate elastic and acoustic waves in anisotropic, heterogeneous, and lossy media. The SEM is based upon the finite-element framework and has exponential convergence because of the use of GLL basis functions. The anisotropic perfectly matched layer is employed to truncate the boundary for unbounded problems. Compared with the conventional finite-element method, the number of unknowns in the SEM is significantly reduced, and higher order accuracy is obtained due to its spectral accuracy. To account for the acoustic-solid interaction, the domain decomposition method (DDM) based upon the discontinuous Galerkin spectral-element method is proposed. Numerical experiments show the proposed method can be an efficient alternative for accurate calculation of elastic and acoustic waves in frequency domain.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Accelerating high-order mesh optimization using finite element partial assembly on GPUs

In this paper we present a new GPU-oriented mesh optimization method based on high order finite elements. Our approach relies on node movement with fixed topology, through the Target-Matrix Optimization Paradigm (TMOP) and uses a global nonlinear solve over the whole computational mesh, i.e., all mesh nodes are moved together. A key property of the method is that the mesh optimization process is recast in terms of finite element operations, which allows us to utilize recent advances in the field of GPU-accelerated high order finite element algorithms. For example, we reduce data motion by using tensor factorization and matrix-free methods, which have superior performance characteristics compared to traditional full finite element matrix assembly and offer advantages for GPU based HPC hardware. Furthermore, we describe the major mathematical components of the method along with their efficient GPU-oriented implementation. In addition, we propose an easily reproducible mesh optimization test that can serve as a performance benchmark for the mesh optimization community.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Multi-principal element alloys for fast reactor cladding applications

Given the extensive list of multi-principal element alloys (MPEAs) within literature and the overwhelming number of alloys that can be made from only a handful of elements, this article proposes a methodology for prioritizing alloys for use as cladding within advanced reactors. This paper applies neutronic, mechanical, and chemical assessments to a collection of MPEAs available within literature for use as advanced reactor cladding. The results are compared to a reference design of HT9, a ferritic/martensitic steel, for employed in sodium-cooled fast reactor. Mechanical assessments determined pressure limits for a thin-walled tube pressure boundary, thus relating the material's mechanical properties to a minimum acceptable wall thickness. Neutronic analyses reveal a maximum allowable wall thickness that a given material must meet to provide a level of neutronic economy that is equivalent to than that of HT9. Lastly, each alloying element is compared to typical fission products found in a fast reactor fuels to mitigate deleterious phenomena such as fuel-cladding chemical interactions (FCCI). These analyses indicate that Mo-Nb-Ti-V-based alloys are likely to be advantageous and that the inclusion of elements with a high neutronic penalty (e.g., Hf) could be considered with minimal consequences.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Elemental fractionation in aerosol laser-induced breakdown spectroscopy with nanosecond and femtosecond laser ablation

For the purpose of realizing atmospheric radiation plume tracking, laser-induced breakdown spectroscopy (LIBS) was performed to characterize Cs atomic emissions from airborne nanoparticles in a binary particle matrix using nanosecond and femtosecond laser ablation. As a surrogate to multi-element nuclear fallout particulates, both Cs and Na solutions were mixed with Cu at a 1:1.45 M concentration ratio and aerosolized to study elemental fractionation in atomic emissions, revealing Na I resonance emissions are enhanced whereas Cs I resonance emissions are reduced with Cu present despite sharing similar electronic and chemical properties. Femtosecond laser ablation reduced elemental fractionation effects by more than 50% while retaining the same temporal fractionation trends for Cs and Na. The origin of elemental fractionation in aerosol LIBS was further investigated using Al and Ti aerosols which revealed that the particle matrix induces changes to the local plasma temperature, population of atomic states, and subsequent molecular association and emission.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Correction of Q Factor Effects for Simultaneous Collection of Elemental Analysis and Relaxation Times by Nuclear Magnetic Resonance

A new method for measurement of elemental analysis by nuclear magnetic resonance (NMR) of unknown samples is discussed in this report as a quick and robust means to measure elemental ratios without the use of internal or external calibration standards. The determination of elemental ratios was done by normalizing the signal intensities by the frequency dependent quality factor (Q) and the gyromagnetic ratios (γ) for each measured nucleus. The correction for the frequency dependence was found by characterizing the output signal of the probe as a function of the quality factor (Q) and the frequency, and the correction for γ was discussed in a previous study. A Carr–Purcell–Meiboom–Gill (CPMG) pulse sequence was used for evaluation of the relative signal intensities, which allows for derivation of elemental ratios, and was correspondingly used to simultaneously measure the T 2 * of samples for an added parameter for more accurate identification of unknown samples.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Adsorption of Rare Earth Elements onto DNA-Functionalized Mesoporous Carbon

The recovery and separation of rare earth elements (REEs) are of national importance owing to the specific usages, high demand, and low supply of these elements. In this research, we have investigated the adsorption of rare earth elements onto DNA-functionalized mesoporous carbons with a BET surface area of 605 m2/g and a median mesopore width of 48 Å. Additionally, three types of single-stranded DNA, one with 100 base units of thymine, another with 20 units of thymine, and the third, a 2000 unit long DNA from salmon milt were grafted on the carboxylated mesoporous carbon surface. All of the DNA-functionalized mesoporous carbons demonstrated higher adsorption of REEs compared to pristine mesoporous carbon and DNA grafted with 100 units of thymine demonstrated slightly higher adsorbed amounts compared to others. Pure neodymium (Nd(III)) adsorption in the aqueous phase demonstrated an adsorbed amount of 110.4 mg/g with respect to the initial concentration of 500 mg/g. A pH variation study with pure Nd(III) demonstrated that the adsorbed amount is higher at elevated pH compared to that at lower pH, thereby suggesting possible recovery at lower pH. Adsorption of a mixture of 16 REEs, including Sc, Lu, Tm, Yb, Er, Ho, Tb, Dy, Y, Eu, Gd, Sm, Ce, Nd, Pr, and La revealed that the adsorbed amount increased with an increase in the atomic weight and metallic radii of elements within the lanthanides. The calculation of the distribution coefficients for all of the equilibrium adsorption amounts suggested that adsorption is more effective in the lower concentration region. The Nd L3-edge X-ray absorption near edge structure (XANES) confirmed a 3+ oxidation state of Nd in the adsorbed phase. The extended X-ray absorption fine structure (EXAFS) confirmed the local atomic structure relaxation of Nd complexes in the adsorbed phase and shortening of the Nd–O bond distance by about 0.03–0.04 Å, which may be associated with their local complexation at the carbon surface.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Controls on Fe(II)-Activated Trace Element Release from Goethite and Hematite

Electron transfer and atom exchange (ETAE) between aqueous Fe(II) and Fe(III) oxides induces surface growth and dissolution that affects trace element fate and transport. We have recently demonstrated Ni(II) cycling through goethite and hematite (adsorbed Ni incorporates into the mineral structure and preincorporated Ni releases to solution) during Fe(II)-Fe(III) ETAE. However, the chemical parameters affecting net trace element release remain unknown. Here, we examine the chemical controls on Ni(II) and Zn(II) release from Ni- and Zn-substituted goethite and hematite during reaction with Fe(II). Release follows a rate law consistent with surface reaction limited mineral dissolution and suggests that release occurs near sites of Fe(III) reductive dissolution during Fe(II)-Fe(III) ETAE. Metal substituent type affects reactivity; Zn release is more pronounced from hematite than goethite, whereas the opposite trend occurs for Ni. Buildup of Ni or Zn in solution inhibits further release but this resumes upon fluid exchange, suggesting that sustained release is possible under flow conditions. Mineral and aqueous Fe(II) concentrations as well as pH strongly affect sorbed Fe(II) concentrations, which directly control the reaction rates and final metal concentrations. Our results demonstrate that structurally incorporated trace elements are mobilized from iron oxides into fluids without abiotic or microbial net iron reduction. Such release may affect micronutrient availability, contaminant transport, and the distribution of redox-inactive trace elements in natural and engineered systems.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

The quest for superheavy elements and the limit of the periodic table

The borders of the periodic table of the elements and of the chart of nuclides are not set in stone. The desire to explore the properties of atoms and their nuclei in a regime of very large numbers of electrons, protons and neutrons has motivated new experimental facilities to create new elements and nuclides at the limits of atomic number and mass. But the small production rates and short lifetimes of superheavy nuclei and their atoms mean that ‘atom-at-a-time’ studies are the only experimental way to probe them. The physical and chemical data obtained so far, augmented by theoretical calculations, indicate significant deviations from extrapolations from lighter elements and isotopes. This situation raises the following question: how much further can one push the limits of the periodic table? Here, in this Review, we describe the major challenges in the field of the superheavy elements and speculate about future directions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2012

Spatial distribution of elements in the spheroids by prostate tumor cells using synchrotron radiation x-ray fluorescence

The formation of three-dimensional cell microspheres such as spheroids has attracted attention as a useful culture technique. In this study, we investigated the trace elemental distribution (mapping) in spheroids derived from tissue prostate cancer (PCa). The measurements were performed in standard geometry of 45 deg. incidence, exciting with a white beam and using an optical capillary with 20 {mu}m diameter collimation in the XRF beam line at the Synchrotron Light National Laboratory (Campinas, Brazil). The results showed that most elements analyzed presented non-uniform distribution. P, S and Cl showed similar elemental distribution in all the samples analyzed. K, Ca, Fe, and Cu showed different elemental distribution for the spheroids analyzed. Zinc presented more intense distributions in the spheroid central region for all spheroids analyzed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

First principles DFT study of ferromagnetism in SnO{sub 2} induced by doped group 1A and 2A non-magnetic elements X (X=Li, Na, K, Be, Mg, Ca)

Transition metal - free - ferromagnetism in diluted magnetic semiconductors (DMS) is of much current interest in the search for more efficient DMS materials for spintronic applications. Here, we report the results of our first principles density functional theory (DFT) study on impurity - induced ferromagnetism in non-magnetic SnO{sub 2} by a non-magnetic impurity. The impurities considered are sp-type of group 1A and 2A elements X (X = Li, Na, K, Be, Mg, Ca). Even a single atom of the group 1A elements makes the system magnetic, whereas for the group 2A elements Ca and Mg, a higher doping is required to induce ferromagnetism. For all the elements studied, the magnetic moment appears to increase with the doping concentration, at least at certain impurity separations, which is a positive indicator for practical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Designing Nuclear Fuels with a Multi-Principal Element Alloying Approach

Previous research has shown that multi-principal element alloys (MPEAs) using chromium, molybdenum, niobium, tantalum, titanium, vanadium, and zirconium can form stable body-centered-cubic (BCC) structures across a large temperature region (25°C to 1000°C). This is the same crystal structure as γ-uranium (U), which has shown desirable thermal and irradiation behavior in previous alloy fuel research. It is hypothesized then that the MPEA alloying approach can be used to produce a stable BCC uranium-bearing alloy and to retain its stability throughout anticipated operating regimes of power-producing reactors. Candidate elements were assessed using Monte Carlo N-Particle (MCNP) analysis to determine uranium densities necessary to make the alloy an economically viable fuel compared to conventional fuel forms. Following neutronic considerations, materials property databases and empirical predictors were used to determine the compositions with a high potential to form a BCC solid solution alloy. The final four alloys were MoNbTaU 2 , MoNbTiU 2 , NbTaTiU 2 , and NbTaVU 2 , which were cast using arc melting of raw elemental foils and chunks. Characterization of the fabricated alloys included scanning electron microscopy, X-ray diffraction, energy dispersive X-ray spectroscopy, and transmission electron microscopy. The results showed a two-phase system with a U-rich matrix phase surrounding the refractory precipitates. The U phase was found to contain varying concentrations of the alloying elements and was a BCC γ-U phase. These results warrant further research to identify ideal compositions for use as an advanced alloy fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

Individual alpha elements, C, N, and Ba in early-type galaxies

Spectral data on early-type galaxies are analyzed for chemical abundance with an emphasis on obtaining detailed abundances for the elements O and Si in addition to C, N, Na, Mg, Ca, Fe, and Ba. The abundance trends with velocity dispersion fit preconceptions based upon previous Mg conclusions, namely, that larger galaxies have a higher alpha element to iron peak ratio indicative of a higher ratio of Type II to Type Ia supernova products. The heaviest alpha elements, Ca and Ti, do not participate in this trend, although this fact does not necessarily alter the basic picture given the uncertainties in nucleosynthetic yields. Elements that likely have significant contributions from intermediate-mass stars, namely, C, N, and Ba, also gain ground relative to Fe in massive galaxies at a modest level, with the Ba conclusion uncertain from our data alone. After the velocity dispersion trend is subtracted, [M/H], [N/Fe], [Na/Fe], [Mg/Fe], and [Ca/Fe] probably have cosmic scatter, and no quantity can be shown to not have cosmic scatter.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Elemental abundances of solar sibling candidates

Dynamical information along with survey data on metallicity and in some cases age have been used recently by some authors to search for candidates of stars that were born in the cluster where the Sun formed. We have acquired high-resolution, high signal-to-noise ratio spectra for 30 of these objects to determine, using detailed elemental abundance analysis, if they could be true solar siblings. Only two of the candidates are found to have solar chemical composition. Updated modeling of the stars' past orbits in a realistic Galactic potential reveals that one of them, HD 162826, satisfies both chemical and dynamical conditions for being a sibling of the Sun. Measurements of rare-element abundances for this star further confirm its solar composition, with the only possible exception of Sm. Analysis of long-term high-precision radial velocity data rules out the presence of hot Jupiters and confirms that this star is not in a binary system. We find that chemical tagging does not necessarily benefit from studying as many elements as possible but instead from identifying and carefully measuring the abundances of those elements that show large star-to-star scatter at a given metallicity. Future searches employing data products from ongoing massive astrometric and spectroscopic surveys can be optimized by acknowledging this fact.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

18 Sco: A solar twin rich in refractory and neutron-capture elements. Implications for chemical tagging

We study with unprecedented detail the chemical composition and stellar parameters of the solar twin 18 Sco in a strictly differential sense relative to the Sun. Our study is mainly based on high-resolution (R ∼ 110,000), high signal-to-noise ratio (800-1,000) Very Large Telescope UVES spectra, which allow us to achieve a precision of about 0.005 dex in differential abundances. The effective temperature and surface gravity of 18 Sco are T{sub eff} = 5823 ± 6 K and log g = 4.45 ± 0.02 dex, i.e., 18 Sco is 46 ± 6 K hotter than the Sun and log g is 0.01 ± 0.02 dex higher. Its metallicity is [Fe/H] = 0.054 ± 0.005 dex, and its microturbulence velocity is +0.02 ± 0.01 km s{sup –1} higher than solar. Our precise stellar parameters and differential isochrone analysis show that 18 Sco has a mass of 1.04 ± 0.02 M{sub ☉} and that it is ∼1.6 Gyr younger than the Sun. We use precise High Accuracy Radial velocity Planet Searcher (HARPS) radial velocities to search for planets, but none are detected. The chemical abundance pattern of 18 Sco displays a clear trend with condensation temperature, thus showing higher abundances of refractories in 18 Sco than in the Sun. Intriguingly, there are enhancements in the neutron-capture elements relative to the Sun. Despite the small element-to-element abundance differences among nearby n-capture elements (∼0.02 dex), we successfully reproduce the r-process pattern in the Solar System. This is independent evidence for the universality of the r process. Our results have important implications for chemical tagging in our Galaxy and nucleosynthesis in general.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

CORONAL SOURCES, ELEMENTAL FRACTIONATION, AND RELEASE MECHANISMS OF HEAVY ION DROPOUTS IN THE SOLAR WIND

The elemental abundances of heavy ions (masses larger than He) in the solar wind provide information about physical processes occurring in the corona. Additionally, the charge state distributions of these heavy ions are sensitive to the temperature profiles of their respective source regions in the corona. Heavy ion dropouts are a relatively new class of solar wind events identified by both elemental and ionic charge state distributions. We have shown that their origins lie in large, closed coronal loops where processes such as gravitational settling dominate and can cause a mass-dependent fractionation pattern. In this study we consider and attempt to answer three fundamental questions concerning heavy ion dropouts: (1) 'where are the source loops located in the large-scale corona?'; (2) 'how does the interplay between coronal processes influence the end elemental abundances?'; and (3) 'what are the most probable release mechanisms'? We begin by analyzing the temporal and spatial variability of heavy ion dropouts and their correlation with heliospheric plasma and magnetic structures. Next we investigate the ordering of the elements inside dropouts with respect to mass, ionic charge state, and first ionization potential. Finally, we discuss these results in the context of the prevailing solar wind theories and the processes they posit that may be responsible for the release of coronal plasma into interplanetary space.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Isotope anomalies in the FE-group elements in meteorites and connections to nucleosynthesis in AGB stars

We study the effects of neutron captures in AGB stars on “Fe-group” elements, with an emphasis on Cr, Fe, and Ni. These elements show anomalies in {sup 54}Cr, {sup 58}Fe, and {sup 64}Ni in solar system materials, which are commonly attributed to supernovae (SNe). However, as large fractions of the interstellar medium (ISM) were reprocessed in AGB stars, these elements were reprocessed, too. We calculate the effects of such reprocessing on Cr, Fe, and Ni through 1.5 M{sub ⊙} and 3 M{sub ⊙} AGB models, adopting solar and 1/3 solar metallicities. All cases produce excesses of {sup 54}Cr, {sup 58}Fe, and {sup 64}Ni, while the other isotopes are little altered; hence, the observations may be explained by AGB processing. The results are robust and not dependent on the detailed initial isotopic composition. Consequences for other “Fe group” elements are then explored. They include {sup 50}Ti excesses and some production of {sup 46,47,49}Ti. In many circumstellar condensates, Ti quantitatively reflects these effects of AGB neutron captures. Scatter in the data results from small variations (granularity) in the isotopic composition of the local ISM. For Si, the main effects are instead due to variations in the local ISM from different SN sources. The problem of Ca is discussed, particularly with regard to {sup 48}Ca. The measured data are usually represented assuming terrestrial values for {sup 42}Ca/{sup 44}Ca. Materials processed in AGB stars or sources with variable initial {sup 42}Ca/{sup 44}Ca ratios can give apparent {sup 48}Ca excesses/deficiencies, attributed to SNe. The broader issue of galactic chemical evolution is also discussed in view of the isotopic granularity in the ISM.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Study of the element abundances in HD 140283: The abundance robustness of the weak r- and main r-process stars

Many works have attempted to investigate the astrophysical origin of the neutron-capture elements in the metal-poor star HD 140283. However, no definite conclusions have been drawn. In this work, using the abundance-decomposed approach, we find that the metal-poor star HD 140283 is a weak r-process star. Although this star is a weak r-process star, its Ba abundance mainly originates from the main r-process. This is the reason that the ratio [Ba/Eu]= −0.58±0.15 for HD 140283 is close to the ratio of the main r-process. Based on the comparison of the abundances in the six-weak r-process stars, we find that their element abundances possess a robust nature. On the other hand, we find that the robust nature of the abundance of the extreme main r-process stars ([r/Fe] ⩾ 1.5) can be extended to the lighter neutron-capture elements. Furthermore, the abundance characteristics of the weak r-process and main r-process are investigated. The abundance robustness of the two category r-process stars could be used as the constraint of the r-process theory and could be used to investigate the astrophysical origins of the elements in the metal-poor stars and population I stars.

79 ASTRONOMY AND ASTROPHYSICS↗