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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Finite Element Modeling of Diffusion in Fractured Porous Media by Using Hierarchical Material Properties

Abstract Fractured porous media challenge modeling approaches due to high computational costs and excessive mesh refinement imposed by the extreme scale variability of fractures and the heterogeneity of the surrounding porous rock. To overcome such difficulties, we utilize the hierarchical finite element method ( Hi ‐FEM) that has been developed previously to simulate the electrical potential distribution in complex geologic environments. The method employs the hierarchical basis functions in classical finite element analysis to enable representation of material properties on each dimensional component of a given 3D unstructured finite element, thereby inherently allowing for interactions at the boundary between fracture and a host rock. In this study, we extend its application to transient fluid flow and heat conduction in the Laplace domain. Time‐domain flow solutions are obtained by numerical inverse Laplace transform. We evaluate the accuracy of the method using different flow models and demonstrate its robustness for large‐scale, rock mass models featuring complex fracture networks. Moreover, for the computation of nodal Darcian velocity fields in fractured porous media where the fractures are represented as 2D features, a new approach that employs the Yeh's Galerkin model for both volume and facet elements is proposed. Results show that Hi ‐FEM can produce accurate flow solutions for fractured porous media without any need of coupling or transfer mechanism while still being computationally economical and numerically robust, even for large‐scale simulations.

Beskardes, G. D.↗
DOE OSTI2022

The Lithophile Element Budget of Earth's Core

Abstract The relative composition of Earth's core and mantle were set during core formation. By determining how elements partition between metal and silicate at high pressures and temperatures, measurements of the mantle composition and geophysical observations of the core can be used to understand the mechanisms by which Earth formed. Here we present the results of metal‐silicate partitioning experiments for a range of nominally lithophile elements (Al, Ca, K, Mg, O, Si, Th, and U) and S to 85 GPa and up to 5400 K. With our results and a compilation of literature data, we developed a parameterization for partitioning that accounts for compositional dependencies in both the metal and silicate phases. Using this parameterization in a range of planetary growth models, we find that, in general, lithophile element partitioning into the metallic phase is enhanced at high temperatures. The relative abundances of FeO, SiO 2 , and MgO in the mantle vary significantly between planetary growth models, and the mantle abundances of these elements can be used to provide important constraints on Earth's accretion. To match Earth's core mass and mantle composition, Earth's building blocks must have been enriched in Fe and depleted in Si compared with CI chondrites. Finally, too little Mg, Si, and O are partitioned into the core for precipitation of oxides to be a major source of energy for the geodynamo. In contrast, several ppb of U can be partitioned into the core at high temperatures, and this energy source must be accounted for in thermal evolution models.

Chidester, B. A.↗
DOE OSTI2018

Element- and momentum-resolved electronic structure of the dilute magnetic semiconductor manganese doped gallium arsenide

The dilute magnetic semiconductors have promise in spin-based electronics applications due to their potential for ferromagnetic order at room temperature, and various unique switching and spin-dependent conductivity properties. However, the precise mechanism by which the transition-metal doping produces ferromagnetism has been controversial. Here we have studied a dilute magnetic semiconductor (5% manganese-doped gallium arsenide) with Bragg-reflection standing-wave hard X-ray angle-resolved photoemission spectroscopy, and resolved its electronic structure into element- and momentum- resolved components. The measured valence band intensities have been projected into element-resolved components using analogous energy scans of Ga 3d, Mn 2p, and As 3d core levels, with results in excellent agreement with element-projected Bloch spectral functions and clarification of the electronic structure of this prototypical material. This technique should be broadly applicable to other multi-element materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Machine learning guided discovery of ternary compounds involving La and immiscible Co and Pb elements

Abstract Ternary compounds with an immiscible pair of elements are relatively unexplored but promising for novel quantum materials discovery. Exploring what third element and its ratio that can be added to make stable ternary compounds out of an immiscible pair of elements remains a great challenge. In this work, we combine a machine learning (ML) method with ab initio calculations to efficiently search for the energetically favorable ternary La-Co-Pb compounds containing immiscible elements Co and Pb. Three previously reported structures are correctly captured by our approach. Moreover, we predict a ground state La 3 CoPb compound and 57 low-energy La-Co-Pb ternary compounds. Attempts to synthesize La 3 CoPb via multiple techniques produce mixed or multi-phases samples with, at best, ambiguous signals of the predicted lowest-energy La 3 CoPb and the second lowest-energy La 18 Co 28 Pb 3 phases. The calculated results of Gibbs free energy are consistent with experiments, and will provide very useful guidance for further experimental synthesis.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Design, construction, and validation of an in-situ groundwater trace element analyzer with applications in carbon storage

Abstract It is estimated that carbon emissions should reach net-zero by 2050 to meet important climate targets. Carbon capture is likely necessary to reach these targets, requiring a long-term storage solution such as geological carbon sequestration. However, as with any subsurface activity, leakage can occur, potentially impacting groundwater quality near the storage site. Rapid detection is essential to mitigate damage to this resource. Since CO 2 will acidify groundwater, the concentrations of acid soluble minerals and associated cations will increase. Thus, an in-situ, real-time element analysis system based on laser-induced breakdown spectroscopy (LIBS) is under development to monitor these elements. The system splits the traditional LIBS system into a miniature, all-optical sensor head built around a passively Q-switch laser fiber coupled to a control unit. Previous work has validated the LIBS technique for use at high pressure as well as the split system design. In this work, a fieldable prototype sensor is developed and tested in an onsite monitoring well where trace elements concentrations (approx. 0–3 ppm) were tracked over 20 days. These concentrations varied in response to local rainfall, diluting with increased rain, demonstrating the ability of a LIBS-based sensor to track trace elements under real-world conditions.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Proof of principle study: synchrotron X-ray fluorescence microscopy for identification of previously radioactive microparticles and elemental mapping of FFPE tissues

Biobanks containing formalin-fixed, paraffin-embedded (FFPE) tissues from animals and human atomic-bomb survivors exposed to radioactive particulates remain a vital resource for understanding the molecular effects of radiation exposure. These samples are often decades old and prepared using harsh fixation processes which limit sample imaging options. Optical imaging of hematoxylin and eosin (H&E) stained tissues may be the only feasible processing option, however, H&E images provide no information about radioactive microparticles or radioactive history. Synchrotron X-ray fluorescence microscopy (XFM) is a robust, non-destructive, semi-quantitative technique for elemental mapping and identifying candidate chemical element biomarkers in FFPE tissues. Still, XFM has never been used to uncover distribution of formerly radioactive micro-particulates in FFPE canine specimens collected more than 30 years ago. In this work, we demonstrate the first use of low-, medium-, and high-resolution XFM to generate 2D elemental maps of ~ 35-year-old, canine FFPE lung and lymph node specimens stored in the Northwestern University Radiobiology Archive documenting distribution of formerly radioactive micro-particulates. Additionally, we use XFM to identify individual microparticles and detect daughter products of radioactive decay. The results of this proof-of-principle study support the use of XFM to map chemical element composition in historic FFPE specimens and conduct radioactive micro-particulate forensics.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Structural and elemental changes in glioblastoma cells in situ : complementary imaging with high resolution visible light- and X-ray microscopy

The glioblastoma (GBM) is characterized by a short median survival and an almost 100% tumor related mortality. GBM cells exhibit highly invasive behavior whose mechanisms are not yet fully understood. The present study explores application of X-ray and visible light microscopy to display the elemental and structural images of cells from 3 patient derived GMB samples and an established GMB cell line. Slight differences in elemental concentrations, in actin cytoskeleton organization and cell morphology were noted between all cells types by X-ray fluorescence and full field soft X-ray microscopy, as well as the Structured Illumination Super-resolution Microscope (SIM). Different sample preparation approaches were used to match each imaging technique. While preparation for SIM included cell fixation and staining, intact frozen hydrated cells were used for the trace element imaging by hard X-ray fluorescence and exploration of the structural features by soft X-ray absorption tomography. In conclusion, each technique documented differences between samples with regard to morphology and elemental composition and underscored the importance of use of multiple patient derived samples for detailed GBM study.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Rapid quantitative analysis of trace elements in plutonium alloys using a handheld laser-induced breakdown spectroscopy (LIBS) device coupled with chemometrics and machine learning

Here, we present the first reported quantification of trace elements in plutonium via a portable laser-induced breakdown spectroscopy (LIBS) device and demonstrate the use of chemometric analysis to enhance the handheld device's sensitivity and precision. Quantification of trace elements such as iron and nickel in plutonium metal via LIBS is a challenging problem due to the complex nature of the plutonium optical emission spectra. While rapid analysis of plutonium alloys has been demonstrated using portable LIBS devices, such as the SciAps Z300, their detection limits for trace elements are severely constrained by their achievable pulse power and length, light collection optics, and detectors. In this paper, analytical methods are evaluated as a means to circumvent the detection constraints. Three chemometric methods often used in analytical spectroscopy are evaluated; principal component regression, partial least-squares regression, and artificial neural networks. These models are evaluated based on goodness-of-fit metrics, root mean-squared error, and their achievable limits of detection (LoDs). Partial least squares proved superior for determining content of iron and nickel in plutonium metal, yielding LoDs of 15 and 20 ppm, respectively. These results of identifying the undesirable trace elements in plutonium components are critical for applications such as fabricating radioisotope thermoelectric generators or nuclear fuel.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2025

Data-driven multi-element substitution of TiFe alloys for tunable thermodynamics and enhanced activation behaviour for hydrogen storage

Due to their high volumetric hydrogen storage capacity under moderate storage conditions, TiFe alloys have been widely investigated as candidates for practical solid-state hydrogen storage. Partially substituting Ti or Fe sites can improve the key characteristics of TiFe alloys, such as the first hydrogen absorption step (activation) and the equilibrium hydrogen pressure (thermodynamic properties). However, the selection of substitution elements has heavily relied on intuition and trial-and-error. Also, conventional substitution strategies have mainly focused on single-element substitution within the TiFe alloy, limiting the design space and tunability for target applications. Here, to address this limitation, we report a multi-element substitution strategy motivated by an efficient, data-driven machine learning (ML) approach combined with corroborating density functional theory (DFT) calculations. Our models successfully predict experimentally measured hydride stability in five selected alloys using only compositional descriptors. Most importantly, the multi-element substitution leads to enhanced activation properties compared to pure TiFe, achieving near room-temperature activation behaviour. This work provides a method for on-demand tuning of hydrogen storage and activation properties, which may have broad implications for data-driven discovery of energy storage materials.

Cho, YongJun [Korea Advanced Institute Science and↗
DOE OSTI2014

Elemental diffusion during the droplet epitaxy growth of In(Ga)As/GaAs(001) quantum dots by metal-organic chemical vapor deposition

Droplet epitaxy is an important method to produce epitaxial semiconductor quantum dots (QDs). Droplet epitaxy of III-V QDs comprises group III elemental droplet deposition and the droplet crystallization through the introduction of group V elements. Here, we report that, in the droplet epitaxy of InAs/GaAs(001) QDs using metal-organic chemical vapor deposition, significant elemental diffusion from the substrate to In droplets occurs, resulting in the formation of In(Ga)As crystals, before As flux is provided. The supply of As flux suppresses the further elemental diffusion from the substrate and promotes surface migration, leading to large island formation with a low island density.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Thorium, uranium and rare earth elements content in lanthanide concentrate (LC) and water leach purification (WLP) residue of Lynas advanced materials plant (LAMP)

Lynas Advanced Materials Plant (LAMP) has been licensed to produce the rare earths elements since early 2013 in Malaysia. LAMP processes lanthanide concentrate (LC) to extract rare earth elements and subsequently produce large volumes of water leach purification (WLP) residue containing naturally occurring radioactive material (NORM). This residue has been rising up the environmental issue because it was suspected to accumulate thorium with significant activity concentration and has been classified as radioactive residue. The aim of this study is to determine Th-232, U-238 and rare earth elements in lanthanide concentrate (LC) and water leach purification (WLP) residue collected from LAMP and to evaluate the potential radiological impacts of the WLP residue on the environment. Instrumental Neutron Activation Analysis and γ-spectrometry were used for determination of Th, U and rare earth elements concentrations. The results of this study found that the concentration of Th in LC was 1289.7 ± 129 ppm (5274.9 ± 527.6Bq/kg) whereas the Th and U concentrations in WLP were determined to be 1952.9±17.6 ppm (7987.4 ± 71.9 Bq/kg) and 17.2 ± 2.4 ppm respectively. The concentrations of Th and U in LC and WLP samples determined by γ- spectrometry were 1156 ppm (4728 ± 22 Bq/kg) and 18.8 ppm and 1763.2 ppm (7211.4 Bq/kg) and 29.97 ppm respectively. This study showed that thorium concentrations were higher in WLP compare to LC. This study also indicate that WLP residue has high radioactivity of {sup 232}Th compared to Malaysian soil natural background (63 - 110 Bq/kg) and come under preview of Act 304 and regulations. In LC, the Ce and Nd concentrations determined by INAA were 13.2 ± 0.6% and 4.7 ± 0.1% respectively whereas the concentrations of La, Ce, Nd and Sm in WLP were 0.36 ± 0.04%, 1.6%, 0.22% and 0.06% respectively. This result showed that some amount of rare earth had not been extracted and remained in the WLP and may be considered to be reextracted.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2014

Elemental composition study of heavy metal (Ni, Cu, Zn) in riverbank soil by electrokinetic-assisted phytoremediation using XRF and SEM/EDX

Electrokinetic (EK)-assisted phytoremediation is one of the methods that have a big potential in enhancing the ability of plant uptake in soils remediation process. This research was conducted to investigate the difference in elemental composition concentration of riverbank soil and the change of pH between pre- and post-phytoremediation under the following condition: 1) control or as-receive sample; 2) Dieffenbachia spp plant with EK system (a pair of EK electrodes connected to a direct current (DC) power supply). After the electrodes were connected to a magnitude of 6V/cm{sup −1} electric field for 4 hours/day, the soil and plant samples were analyzed using and X-ray Fluorescence Spectrometer (XRF) and Scanning Electron Microscope / Energy Dispersive X-ray Spectroscopy (SEM/EDX). The SEM/EDX analysis showed that concentration of elemental composition (Ni, Cu and Zn) in post-phytoremediation plant powder samples had increase while elemental concentrations in the post-phytoremediation soil samples were decreased. XRF analysis presented a variation in soil elemental composition concentration from anode to cathode where the concentration near anode region increased while decreased near the cathode region. A significant changes in soil pH were obtained where the soil pH increase in cathode region while decrease in anode region. The results reveal that the assistance of EK in phytoremediation process has increase the efficiency of plant uptake.

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

The alloying element dependence of the local lattice deformation and the elastic properties of Ni{sub 3}Al: A molecular dynamics simulation

Molecular dynamics (MD) together with the modified analytical embedded atom method (MAEAM) is employed to study the alloying elements (Re, Ru, Co, and Ta) dependence of the elastic properties of L1{sub 2}-Ni{sub 3}Al. The investigations indicate that the calculated elastic properties of Ni{sub 3}Al are in reasonable agreement with the previous results. The substituting formation energies of the alloying elements in Ni{sub 3}Al are calculated to determine the site preference. It is found out that Re, Ru, and Ta atoms prefer to occupy the Al sites, and the Co atom prefers to occupy the Ni site. Based on Re, Ru, and Ta substituting the 1st, 2nd, 3rd, and 4th nearest-neighbor atoms, we ascertain that the substituting manners of these alloying elements have a decisive effect on the bulk modulus and the local crystal lattice of Ni{sub 3}Al. Moreover, for Re, the bonding interaction plays a predominant role in the improvement in the bulk modulus of Ni{sub 3}Al, whereas the size effect of Ru and Ta on the improvement in the bulk modulus is more obvious. Finally, the potential reasons of which the alloying elements enhance the bulk modulus are discussed in details.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Z-dependence analysis of M x-ray production cross sections for heavy elements with 60≤Z≤90 by protons impact

Motivated by the large deviation between the experiment and the predictions of the most often used model of ionization process by a charged particle, namely ECPSSR model, a large database of experimental M-shell X-ray production cross-sections by protons energies varying from 0.1 to 4.0 MeV for elements with atomic number 60 ≤ Z ≤ 90, is collected from various sources published from 1980 till 2009 to deduce an empirical M x-ray production cross section. This latter is then deduced from the available experimental data as a function of the scaled velocity parameter by using the whole range of elements (collective analysis) or by introducing the dependence of these cross sections on the atomic number of the target, noted as “Z-dependence analysis” in addition to the collective one. The corresponding results and their deviation from the experimental data are presented for selected elements. Also, a comparison is made for selected elements between our results and other theoretical as well as experimental works.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2015

Forward problem solution as the operator of filtered and back projection matrix to reconstruct the various method of data collection and the object element model in electrical impedance tomography

Back projection reconstruction has been implemented to get the dynamical image in electrical impedance tomography. However the implementation is still limited in method of adjacent data collection and circular object element model. The study aims to develop the methods of back projection as reconstruction method that has the high speed, accuracy, and flexibility, which can be used for various methods of data collection and model of the object element. The proposed method uses the forward problem solution as the operator of filtered and back projection matrix. This is done through a simulation study on several methods of data collection and various models of the object element. The results indicate that the developed method is capable of producing images, fastly and accurately for reconstruction of the various methods of data collection and models of the object element.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

A novel vacuum spectrometer for total reflection x-ray fluorescence analysis with two exchangeable low power x-ray sources for the analysis of low, medium, and high Z elements in sequence

The extension of the detectable elemental range with Total Reflection X-ray Fluorescence (TXRF) analysis is a challenging task. In this paper, it is demonstrated how a TXRF spectrometer is modified to analyze elements from carbon to uranium. Based on the existing design of a vacuum TXRF spectrometer with a 12 specimen sample changer, the following components were renewed: the silicon drift detector with 20 mm{sup 2} active area and having a special ultra-thin polymer window allowing the detection of elements from carbon upwards. Two exchangeable X-ray sources guarantee the efficient excitation of both low and high Z elements. These X-ray sources were two light-weighted easily mountable 35 W air-cooled low-power tubes with Cr and Rh anodes, respectively. The air cooled tubes and the Peltier-cooled detector allowed to construct a transportable tabletop spectrometer with compact dimensions, as neither liquid nitrogen cooling for the detector nor a water cooling circuit and a bulky high voltage generator for the X-ray tubes are required. Due to the excellent background conditions as a result of the TXRF geometry, detection limits of 150 ng for C, 12 ng for F, and 3.3 ng for Na have been obtained using Cr excitation in vacuum. For Rh excitation, the detection limits of 90 pg could be achieved for Sr. Taking 10 to 20 μl of sample volume, extrapolated detection limits in the ng/g (ppb) range are resulting in terms of concentration.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Probing elemental diffusion and radiation tolerance of perovskite solar cells via non-destructive Rutherford backscattering spectrometry

Mixed organic–inorganic halide perovskite-based solar cells have attracted interest in recent years due to their potential for both terrestrial and space applications. Analysis of interfaces is critical to predicting device behavior and optimizing device architectures. Most advanced tools to study buried interfaces are destructive in nature and can induce further degradation. Ion beam techniques, such as Rutherford backscattering spectrometry (RBS), is a useful non-destructive method to probe an elemental depth profile of multilayered perovskite solar cells (PSCs) as well as to study the inter-diffusion of various elemental species across interfaces. Additionally, PSCs are becoming viable candidates for space photovoltaic applications, and it is critical to investigate their radiation-induced degradation. RBS can be simultaneously utilized to analyze the radiation effects induced by He+ beam on the device, given their presence in space orbits. In the present work, a 2 MeV He+ beam was used to probe the evidence of elemental diffusion across PSC interfaces with architecture glass/ITO/SnO2/Cs0.05(MA0.17FA0.83)0.95Pb(I0.83Br0.17)3/spiro-OMeTAD/MoO3/Au. During the analysis, the device active area was exposed to an irradiation equivalent of up to 1.62 × 1015 He+/cm2, and yet, no measurable evidence (with a depth resolution ∼1 nm) of beam-induced ion migration was observed, implying high radiation tolerance of PSCs. On the other hand, aged PSCs exhibited indications of the movement of diverse elemental species, such as Au, Pb, In, Sn, Br, and I, in the active area of the device, which was quantified with the help of RBS.

14 SOLAR ENERGY↗
DOE OSTI2015

On spectral synthesis on element-wise compact Abelian groups

Let G be an arbitrary locally compact Abelian group and let C(G) be the space of all continuous complex-valued functions on G. A closed linear subspace H⊆C(G) is referred to as an invariant subspace if it is invariant with respect to the shifts τ{sub y}:f(x)↦f(xy), y∈G. By definition, an invariant subspace H⊆C(G) admits strict spectral synthesis if H coincides with the closure in C(G) of the linear span of all characters of G belonging to H. We say that strict spectral synthesis holds in the space C(G) on G if every invariant subspace H⊆C(G) admits strict spectral synthesis. An element x of a topological group G is said to be compact if x is contained in some compact subgroup of G. A group G is said to be element-wise compact if all elements of G are compact. The main result of the paper is the proof of the fact that strict spectral synthesis holds in C(G) for a locally compact Abelian group G if and only if G is element-wise compact. Bibliography: 14 titles.

97 MATHEMATICS AND COMPUTING↗