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DOE OSTI2020

NaGaS 2 : An Elusive Layered Compound with Dynamic Water Absorption and Wide‐Ranging Ion‐Exchange Properties

Abstract Most ternary sulfides belonging to the MGaS 2 structure‐type have been known for many years and are well‐characterized. Surprisingly, there have been no reports of the NaGaS 2 composition, which contains Na, a monovalent cation slightly larger in size than Li, found in LiGaS 2 , a compound known for its non‐linear optical properties. Now it is demonstrated for the first time that the unique reversible water absorption in NaGaS 2 has resulted in its absence from previous reports owing to difficulties encountered when characterizing this compound by SC XRD. The layered structure of this compound coupled with uniquely easy migration of water molecules between the layers allows for ion exchange with 3d and 5f metal cations. Some cations, for example, Ni 2+ , facilitate exfoliation of the layers, providing a facile synthetic route to a new class of 2D chalcogenide materials and furthermore demonstrating that NaGaS 2 can readily uptake uranyl species from aqueous solutions.

Klepov, Vladislav V.↗

DOE OSTI2020

NaGaS 2 - an Elusive Layered Compound with Dynamic Water Absorption and Wide-Ranging Ion Exchange Properties

Most ternary sulfides belonging to the MGaS 2 structure-type have been known for many years and are well-characterized. Surprisingly, there have been no reports of the NaGaS 2 composition, which contains Na, a monovalent cation slightly larger in size than Li, found in LiGaS 2 , a compound known for its non-linear optical properties. Herein we demonstrate for the first time that the unique reversible water absorption in NaGaS 2 has resulted in its absence from the literature due to the difficulties that one encounters when characterizing this compound by SC XRD. The layered structure of this compound coupled with uniquely easy migration of water molecules between the layers allows for ion exchange with 3d and 5f metal cations. We established that some cations, e.g. Ni 2+ , facilitate exfoliation of the layers, providing a facile synthetic route to a new class of 2D chalcogenide materials and, in addition, demonstrating that NaGaS 2 can readily uptake uranyl species from aqueous solutions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Multimodal, Multidimensional, and Multiscale X-ray Imaging at the National Synchrotron Light Source II

Over the last couple of decades, the synchrotron radiation research community has witnessed tremendous advancement in the field of x-ray imaging and microscopy. Continuing enhancement of the light sources’ brightness, advances in x-ray focusing optics, incorporation of precision instruments, and development of innovative imaging techniques are some of the leading contributors for the rapid progress. New imaging and microscopy beamlines, such as the ones at the National Synchrotron Light Source II (NSLS-II), a Department of Energy (DOE) Office of Science user facility located at DOE’s Brookhaven National Laboratory, are capable of performing more sophisticated and complicated measurements than ever before, either on their own or used together as a suite of tools. These sophisticated and complex measurements exhibit attributes for multimodal, multidimensional, and multiscale imaging. Recent popularity of these methods is strongly driven by the current trends in materials characterizations, where researchers desire to map out hierarchical materials structure over a large range of length scales, to understand structure-property correlation, to quantify materials structures in 3D, and/or to perform operando or in situ experiments. It is important to emphasize that “materials” under investigation are not only synthesized materials but also the natural materials. In this article, we describe multimodal, multidimensional and multiscale x-ray imaging capabilities of the NSLS-II beamlines and how these methods are used to tackle complex scientific problems.

47 OTHER INSTRUMENTATION↗

DOE OSTI2026

Initial Assessment of 3D-Printed Molybdenum Lattices as a Substrate for Liquid Metal Plasma-Facing Components

Many liquid metal plasma-facing component concepts for fusion reactors require a capillary porous material to wick the liquid metal to the surface of the component. In this work, samples of 3D-printed molybdenum lattices designed to have pore sizes ranging from 100 to 1000 µm were fabricated by two different suppliers. The dimensions of the lattice structures were characterized using an optical microscope, revealing that the lattice walls were almost systematically thicker than they were designed to be and in turn the pores are all smaller than they were designed to be. In many cases the pores were completely clogged. Several spectroscopic techniques were used to characterize the chemical composition of the materials, collectively indicating the presence of a thick layer of oxygen-rich material extending more than 1 µm below the surface. Compression testing revealed significant asymmetry in the mechanical behavior depending on which direction the force was applied relative to the print direction. Lastly, lithium wetting tests of several lattice samples were performed, and a sample with ~250-µm pores was found to soak up lithium quickly after initial wetting of the surface occurred. The implications of these results for future liquid metal plasma-facing component design are discussed.

Parsons, Matthew S. [Princeton Plasma Physics Labo↗

DOE OSTI2022

Report on Evolution of Inconel 718 Following HFIR Irradiation

The report presents the microstructure and mechanical properties of 3D printed Inconel 718 after irradiation in the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory (ORNL) to assess its potential use as a structural material. The structural components near the outlets of several proposed reactor cores will experience significant neutron fluxes and outlet coolant temperatures ranging from the hot standby temperature of 300 °C to nearly 550 °C at the center of the part. These components must support the core in appropriate loading conditions and require structural analysis at relevant temperatures. In FY21, three heat treatments were designed and conducted to simplify the microstructure and to determine how each precipitating phase contributed to the overall strength. In FY21, baseline mechanical properties were measured from uniaxial tensile tests on subsize SS-J2 specimens at room temperature and at elevated temperatures of 300, 450, and 600 °C to serve a comparison to the irradiated properties. Four capsules containing 3D printed Inconel 718 were inserted into HFIR in FY21 for a matrix of two temperatures and two doses. The lower of the two doses was available for characterization in FY22. Multiple heat treatments of Inconel 718 irradiated to nominal conditions of 2 displacements per atom (dpa) at either 300 or 600 °C were strained with uniaxial tensile tests at the Irradiated Material Examination and Testing (IMET) Facility to discern the mechanical properties. Transmission electron microscopy was performed to correlate the observed mechanical properties with nanoscale features. The initially homogenous AM718-HM increased in strength at both irradiation temperatures based on a high density of nanometer-scale radiation-induced cavities at lower temperature and nucleation and growth of γ" precipitates at higher temperatures. The precipitate-hardened AM718-HT2 showed very small differences in strength before and after irradiation: the contribution to strength from γ" precipitates was replaced with dislocation loops. Because the radioactivity of the nickel superalloys from neutron activation limited the scope of the analysis, a feasibility study examined the possibility of an ultra-miniature specimen geometry, colloquially SS-Tiny (SS-T), for mechanical property determination using the nonirradiated Inconel 718. This study found an overestimation of ductility from the SS-T geometry with yield strength and ultimate tensile strength slightly above the SS-J2 geometry: this could be contributed to a reduction in specimen thickness.

36 MATERIALS SCIENCE↗

DOE OSTI2023

WRF Output from 270m domain running simulation with no 3D morphology, NUDAPT 3D morphology, 100m resolution 3D morphology and 10m resolution 3D morphology

This is a group of four datasets that were run for an experiment testing the effect of the resolution and the coverage of 3D urban morphological inputs on meteorological output. This data is associated with the paper "Sensitivity of Urban Morphology to the Resolution of Urban Morphological Feature Inputs: Implications for Characterizing Urban Sustainability."

integrated multisector multiscale modeling↗

DOE OSTI2024

WRF Output from 270m domain running simulation with no 3D morphology, NUDAPT 3D morphology, 100m resolution 3D morphology and 10m resolution 3D morphology

integrated multisector multiscale modeling↗

NASA NTRS1993

A comparative study of Full Navier-Stokes and Reduced Navier-Stokes analyses for separating flows within a diffusing inlet S-duct

A three-dimensional implicit Full Navier-Stokes (FNS) analysis and a 3D Reduced Navier Stokes (RNS) initial value space marching solution technique has been applied to a class of separated flow problems within a diffusing S-duct configuration characterized by vortex-liftoff. Both the FNS and the RNS solution technique were able to capture the overall flow physics of vortex lift-off, and gave remarkably similar results which agreed reasonably well with the experimental measured averaged performance parameters of engine face total pressure recovery and distortion. However, the Full Navier-Stokes and Reduced Navier-Stokes also consistently predicted separation further downstream in the M2129 inlet S-duct than was indicated by experimental data, thus compensating errors were present in the two Navier-Stokes analyses. The difficulties encountered in the Navier-Stokes separations analyses of the M2129 inlet S-duct center primarily on turbulence model issues, and these focused on two distinct but different phenomena, namely, (1) characterization of low skin friction adverse pressure gradient flows, and (2) description of the near wall behavior of flows characterized by vortex lift-off.

Anderson, B. H.↗

NASA NTRSDate not supplied

Development of Additive Manufacturing Technologies for 3D Printing of Spacecraft Heat Shields

Ablative heat shields are an enabling technology for entry into planetary atmospheres. From the PICA heatshields used for several Mars rovers to the carbon phenolic material used for Galileo’s Jupiter entry probe, the heat shield manages the heat load transferred to the payload, protecting the sensitive scientific instruments carried on entry probes. The Additive Manufacturing of Thermal Protection Systems (AMTPS) project, an Early Career Initiative (ECI) funded by NASA’s Space Technology Mission Directorate and led by NASA Johnson Space Center, seeks to develop materials and processes for 3D printing ablative heat shields for spacecraft. Current methods for producing ablative heat shields are extremely labor intensive and require extensive hands-on processes and quality control characterization. Additive manufacturing (AM) offers the possibility of reduced production times, improved reliability, and enhanced performance via graded compositions. Costs will also be reduced by reducing the time and labor required for heat shield production. Direct integration of the heat shield onto the structure during processing simplifies integration and reduces risk.

Nathaniel Olson↗

NASA NTRSDate not supplied

Development of Additive Manufacturing Technologies for 3D Printing of Spacecraft Heat Shields

Nathaniel Olson↗

NASA NTRS2018

Climate Modeling of a Potential ExoVenus

The planetary mass and radius sensitivity of exoplanet discovery capabilities has reached into the terrestrial regime. The focus of such investigations is to search within the Habitable Zone where a modern Earth-like atmosphere maybe a viable comparison. However, the detection bias of the transit and radial velocity methods lies close to the host star where the received flux at the planet may push the atmosphere into a runaway greenhouse state. One such exoplanet discovery, Kepler-1649b, receives a similar flux from its star as modern Venus does from the Sun, and so was categorized as a possible exoVenus. Here we discuss the planetary parameters of Kepler-1649b in relation to Venus to establish its potential as a Venus analog. We utilize the general circulation model ROCKE-3D (Resolving Orbital and Climate Keys of Earth and Extraterrestrial Environments with Dynamics) to simulate the evolution of the surface temperature of Kepler-1649b under various assumptions, including relative atmospheric abundances. We show that in all our simulations the atmospheric model rapidly diverges from temperate surface conditions toward a runaway greenhouse with rapidly escalating surface temperatures. We calculate transmission spectra for the evolved atmosphere and discuss these spectra within the context of the James Webb Space Telescope Near-Infrared Spectrograph capabilities. We thus demonstrate the detectability of the key atmospheric signatures of possible runaway greenhouse transition states and outline the future prospects of characterizing potential Venus analogs.

Astrobiology↗

DOE OSTI2020

Tunable Magnetic Exchange between Rare-Earth Metal 5d and Iron 3d States: A Case Study of the Multiple Magnetic Transitions in Gd 6 FeBi 2 and the Solid Solutions Dy 6– x Gd x FeBi 2 (1 ≤ x ≤ 5) with Curie Temperatures in the Range 120–350 K

In this paper, the room-temperature magnet Gd 6 FeBi 2 was comprehensively characterized by means of temperature-dependent single-crystal X-ray diffraction, magnetization measurements, and experimental electron density and electronic structure computations. This work explores the electron-spin effects of Fe on this structure and suggests that Gd6FeBi2 shows structural features and exchange interactions, which are clearly distinguishable from other analogues, including the solid solutions Dy 6–x Gd x FeBi 2 (0 ≤ x ≤ 5). The unique traits of Gd 6 FeBi 2 and its derivatives encompass abnormal variations of lattice parameters with the temperature, as well as the presence of multiple magnetic transitions of complex nature. Based on the comprehensive analyses, it can be suggested that the unique magnetic response in this material is the result from tunable Fe spin states, which are coupled with strong Gd 5d–Fe 3d interactions, which differ from other members of this large, structural family. In the ground state, according to density functional theory calculations, the Fe atom carries two net electrons, whose spins are coupled in an antiparallel fashion to the spins of the Gd electrons. Near the Curie temperature, the Fe net moment is reduced intermittently, coupled with a multiple of magnetic transitions. The magnetic correlations are manifested in unexpected variations of the lattice parameters as a function of temperature, suggesting spin–lattice interactions. Furthermore, this study emphasizes the important role of Gd 5d electrons in tuning Fe 3d-based magnetic contribution, which enables better understanding on the spin coupling in other related compounds and sheds light on the development of new magnetic and spintronic compounds.

36 MATERIALS SCIENCE↗

NASA NTRS2018

Optical Measurement System for Strain Field Ahead of a Crack Tip for Lattice Structures

The aim of the ARAMADAS project is to automate the construction of cuboctahedral lattice structures. Lattice materials are appealing for aerospace applications due to their strength and stiffness at ultra-light densities. However, in order for any material to be realistically considered for such environments, it must also be damage tolerant. The ability of a material to absorb damage is characterized by its fracture toughness, which remains poorly characterized for lattice materials. Consequently, the objective of this research is to develop an optical measurement system to experimentally validate the strain field ahead of a crack tip in architecture lattice materials. Although the ability to predict the strain field ahead of a crack tip has been investigated for continuum materials, such behaviour of three-dimensional architectures is under-investigated. As such, we will use a custom optical measurement system to track deformation of the voxels in a side-cracked plate fracture specimen. The system shall use 3D pose estimation, stereo imaging, and possibly color tracking, in combination with optical flow algorithms, to compute information regarding the three-dimensional movement movement of the lattice nodes during mechanical testing. Bench top experiments will validate the optical measurement system and characterize precision. Additionally, the effect of multiple cameras on precision, as well as system scalability will be investigated. Final results will compare measured lattice deformation with finite element predictions.

Lennig, Miriam↗

NASA NTRS2017

Electric Potential and Electric Field Imaging with Dynamic Applications & Extensions

The technology and methods for remote quantitative imaging of electrostatic potentials and electrostatic fields in and around objects and in free space is presented. Electric field imaging (EFI) technology may be applied to characterize intrinsic or existing electric potentials and electric fields, or an externally generated electrostatic field made be used for volumes to be inspected with EFI. The baseline sensor technology (e-Sensor) and its construction, optional electric field generation (quasi-static generator), and current e- Sensor enhancements (ephemeral e-Sensor) are discussed. Critical design elements of current linear and real-time two-dimensional (2D) measurement systems are highlighted, and the development of a three dimensional (3D) EFI system is presented. Demonstrations for structural, electronic, human, and memory applications are shown. Recent work demonstrates that phonons may be used to create and annihilate electric dipoles within structures. Phonon induced dipoles are ephemeral and their polarization, strength, and location may be quantitatively characterized by EFI providing a new subsurface Phonon-EFI imaging technology. Results from real-time imaging of combustion and ion flow, and their measurement complications, will be discussed. Extensions to environment, Space and subterranean applications will be presented, and initial results for quantitative characterizing material properties are shown. A wearable EFI system has been developed by using fundamental EFI concepts. These new EFI capabilities are demonstrated to characterize electric charge distribution creating a new field of study embracing areas of interest including electrostatic discharge (ESD) mitigation, manufacturing quality control, crime scene forensics, design and materials selection for advanced sensors, combustion science, on-orbit space potential, container inspection, remote characterization of electronic circuits and level of activation, dielectric morphology of structures, tether integrity, organic molecular memory, atmospheric science, weather prediction, earth quake prediction, and medical diagnostic and treatment efficacy applications such as cardiac polarization wave propagation and electromyography imaging.

Generazio, Ed↗

DOE OSTI2022

Digitally manufactured air plasma-on-water reactor for nitrate production

The sustainable production of food to support the increasing world population is one of humanity’s most pressing challenges. Plasma activated water, produced using renewable energy, can help fulfill plants’ needs in sustainable agriculture approaches. The design, implementation, and characterization of a digitally manufactured air plasma-on-water reactor (POWR) for the synthesis of nitrate as green nitrogen fertilizer is presented. The interaction of air plasma-generated reactive oxygen and nitrogen species with water produces nitrate (NO 3 - ) and related species, which are the main nitrogen-containing nutrients for plants. The mild conditions of the operation of the POWR opens the possibility to use plastics, particularly through digital manufacturing strategies such as 3D-printing, for its fabrication. A pin-to-plate reactor configuration powered by high-voltage alternating power is chosen due to its simplicity and efficacy. A computational thermal-fluid model is used to evaluate the design and attain expected operational characteristics. The experimental characterization of the POWR encompassed design and operation parameters, namely electrode-water spacing, air flow rate, and voltage level. A machine learning approach is implemented to extract and quantify characteristic features of the plasma–water interaction, such plasma volume and plasma–water interface area. Experimental results revealed that the nitrate production rate varies linearly with dimensionless plasma volume. The design, fabrication, and characterization methods presented can be adapted to other POWRs and help enable on-demand nitrogen fertilizer production at low environmental and economic cost.

Physics↗

NASA NTRS2017

Electric Potential and Electric Field Imaging with Dynamic Applications: 2017 Research Award Innovation

The technology and methods for remote quantitative imaging of electrostatic potentials and electrostatic fields in and around objects and in free space is presented. Electric field imaging (EFI) technology may be applied to characterize intrinsic or existing electric potentials and electric fields, or an externally generated electrostatic field may be used for illuminating volumes to be inspected with EFI. The baseline sensor technology (e-Sensor) and its construction, optional electric field generation (quasi-static generator), and current e- Sensor enhancements (ephemeral e-Sensor) are discussed. Critical design elements of current linear and real-time two-dimensional (2D) measurement systems are highlighted, and the development of a three dimensional (3D) EFI system is presented. Demonstrations for structural, electronic, human, and memory applications are shown. Recent work demonstrates that phonons may be used to create and annihilate electric dipoles within structures. Phonon induced dipoles are ephemeral and their polarization, strength, and location may be quantitatively characterized by EFI providing a new subsurface Phonon-EFI imaging technology. Initial results from real-time imaging of combustion and ion flow, and their measurement complications, will be discussed. These new EFI capabilities are demonstrated to characterize electric charge distribution creating a new field of study embracing areas of interest including electrostatic discharge (ESD) mitigation, crime scene forensics, design and materials selection for advanced sensors, combustion science, on-orbit space potential, container inspection, remote characterization of electronic circuits and level of activation, dielectric morphology of structures, tether integrity, organic molecular memory, atmospheric science, and medical diagnostic and treatment efficacy applications such as cardiac polarization wave propagation and electromyography imaging.

Generazio, Ed↗

NASA NTRS1993

The effects of the October 1989 solar proton events on the stratosphere as computed using a three-dimensional model

In an effort to better characterize the interhemispheric difference in the ozone depletion observed as a result of the very large solar proton events (SPEs) of October 19-27, 1989, NASA-Goddard's 3D chemistry and transport model has been used to simulate the distribution of NO(x) and ozone after the SPEs. Differences in the constituent behavior of the two hemispheres are seen as due to substantial mixing of perturbed air in the Southern Hemisphere from the polar region with unperturbed lower latitude air during the final November warming, in conjunction with confinement of the photochemically perturbed air in the Northern Hemisphere in the wintertime polar vortex.

Jackman, Charles H.↗

NASA NTRS1995

The Low-Lying Electronic States of LiB

The spectroscopic constants for the triplet and singlet states of LiB below about 30 000/ cm are determined using an internally contracted multireference configuration interaction approach in conjunction with [6s 5p 3d 2f] atomic natural orbital basis sets. The ground state is (sup 3)Pi as found in previous work. No excited triplet states are found to be ideal for characterizing the ground state; the (1)(sup 3)Sigma(sup -) state has a transition energy that is too small for many experimental approaches and the (2)(sup 3)Pi and (3)(sup 3)Pi states have bond lengths that are significantly longer than the ground state, resulting in transition intensities that are spread out over many vibrational levels of the ground state.

Ricca, Alessandra↗