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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

First-principles study lone-pair effects of Sb (III)-S chromophore influence on SHG response in quaternary potassium containing silver antimony sulfides

First-principles studies of the geometric structures, electronic structures and optical properties of non-centrosymmetrical (NCS) KAg{sub 2}SbS{sub 4}, K{sub 2}AgSbS{sub 4} and K{sub 2}Ag{sub 3}Sb{sub 3}S{sub 7} and centrosymmetrical (CS) KAg{sub 2}SbS{sub 3} and K{sub 3}Ag{sub 9}Sb{sub 4}S{sub 12} have been performed by means of density functional theory. It is indicated that although they have similarity in their anionic groups and, the electronic structures, prominent features of the optical anisotropy or second-order nonlinear optical (NLO) susceptibilities are apparently different. The calculated birefringences are 0.0537, 0.0343, 0.1324, 0.2217 and 0.0604 which are attributed to the different anionic groups [SbS{sub 3}] and triangles [AgS{sub 3}]. Also, the calculated NLO responses are about 0.5×, 1.0× and 2.0× times than that commercial AgGaS{sub 2} (AGS, d{sub 36}=11 pm/V) for K{sub 2}AgSbS{sub 4}, KAg{sub 2}SbS{sub 4} and K{sub 2}Ag{sub 3}Sb{sub 3}S{sub 7}, respectively. In comparison with the absolute magnitude of second harmonic generation (SHG) coefficients, the order K{sub 2}Ag{sub 3}Sb{sub 3}S{sub 7}>KAg{sub 2}SbS{sub 4}>K{sub 2}AgSbS{sub 4} is clearly established in the SHG response. Further analysis based on the real-space atom-cutting method reveals that the main sources of the SHG properties of these compounds are from the Sb-S group, especially K{sub 2}Ag{sub 3}Sb{sub 3}S{sub 7} is mainly attributed to the lone pair stereochemical activity of Sb (III)-S group. - Graphical abstract: Compounds K{sub 2}AgSbS{sub 4}, KAg{sub 2}SbS{sub 4} and K{sub 2}Ag{sub 3}Sb{sub 3}S{sub 7} exhibit second-order NLO response: 15×, 30× and 62× times than that KDP (KH{sub 2}PO{sub 4}, d{sub 36}=0.39 pm/V), respectively. First-principles methods reveal that the large SHG response of K{sub 2}Ag{sub 3}Sb{sub 3}S{sub 7} is dominated by the Sb-S chromophore with lone pairs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Evolution of Induced Fracture Networks Using Machine Learning Correlation Image Analysis

Enhanced geothermal systems (EGS) can enrich the Nation’s energy portfolio by increasing the amount of renewable baseload power available to the electrical grid. Microseismic activity, due to fluid resource injection and production, provides critical insight into the processes that occur within EGS subsurface fracture networks. To more precisely characterize these fracture networks, we leverage recent advances in deep neural network (DNN) image analysis techniques. Using seismic spectrogram data collected during a meso scale EGS field experiment as image inputs, we developed a new approach to correlate microseismic events. Our results indicate that our chosen DNN is able to estimate the correlation value between highly correlated events (i.e., cross-correlation coefficients greater than approximately 0.7), but has difficulty estimating correlation values between poorly correlated events. In physical systems however, the highly correlated microseismic events are the events of interest. Therefore, this data-driven method has shown potential for improving domestic Energy and Resource Security, advancing the current methods available to image subsurface EGS thermal reservoirs to enhance the availability of clean and reliable energy to the national electric grid.

58 GEOSCIENCES↗
NASA NTRS1988

Resolved shear stress intensity coefficient and fatigue crack growth in large crystals

Fatigue crack growth in large grain Al alloy was studied. Fatigue crack growth is caused primarily by shear decohesion due to dislocation motion in the crack tip region. The crack paths in the large crystals are very irregular and zigzag. The crack planes are often inclined to the loading axis both in the inplane direction and the thickness direction. The stress intensity factors of such inclined cracks are approximated from the two dimensional finite element calculations. The plastic deformation in a large crystal is highly anisotropic, and dislocation motion in such crystals are driven by the resolved shear stress. The resolved shear stress intensity coefficient in a crack solid, RSSIC, is defined, and the coefficients for the slip systems at a crack tip are evaluated from the calculated stress intensity factors. The orientations of the crack planes are closely related to the slip planes with the high RSSIC values. If a single slip system has a much higher RSSIC than all the others, the crack will follow the slip plane, and the slip plane becomes the crack plane. If two or more slip systems have a high RSSIC, the crack plane is the result of the decohesion processes on these active slip planes.

Chen, QI↗
NASA NTRS2019

Evaluation Analysis of NASA SMAP L3 and L4 and SPoRT-LIS Soil Moisture Data in the United States

Soil moisture has a critical role in the development, frequency and persistence of climatic and hydrologic extremes such as drought, heat wave and flooding events. In situ soil moisture data are uneven and sparse in time and space. This highlights the need to utilize other soil moisture sources to fill this spatiotemporal gap. The goal of this study is to validate one satellite-based and two model-based soil moisture datasets with in situ data across the United States. Soil moisture information from the Soil Moisture Active Passive (SMAP) enhanced level 3 (L3) (SMAP L3) and modeled level 4 (L4) (SMAP L4) data at 9-km resolution and Short-term Prediction Research and Transition-Land Information System (SPoRT-LIS) modeled at 3-km resolution were selected for evaluation. SPoRT-LIS is a near real-time, high resolution operational land analysis data. Ground-based data were obtained from the North American Soil Moisture Database (NASMD) for 362 stations. Seven statistical indicators including anomaly, Spearman, and Pearson correlation coefficients, the systematic error (Bias), root mean square error (RMSE), unbiased root mean square error (ubRMSE), and normalized standard deviation (SDV) were used to evaluate the satellite- and model-derived soil moisture data. In addition, the triple collocation (TC) error model was used to measure the error among SMAP L4, SPoRT-LIS and ground-based data. This study assesses which satellite or modeled dataset is most appropriate for specific times and locations to use as a surrogate for in situ observations. Temporal and spatial analysis demonstrated that, overall, SMAP L4 performed better than SMAP L3 and SPoRT-LIS. Strong agreement was observed between SMAP L4 and in situ observations (ρ = 0.53, Bias = −0.006) in all seasons and most regions with various land covers, especially in winter and in the central regions of the United States. For croplands, SMAP L4 presented the best agreement with in situ data, analyzing all period (ρ = 0.60) and non-winter period (ρ = 0.61) separately.

Tavakol, Ameneh↗
DOE OSTI2017

New insights into the structure, chemistry, and properties of Cu 4 SnS 4

The ambient temperature structure of Cu 4 SnS 4 has been revisited and the recently reported low temperature structure has been confirmed from single-crystal X-ray diffraction data. A structural phase transition from a large monoclinic unit cell at low temperature to a smaller orthorhombic unit cell at high temperature has been observed. The room temperature phase exhibited disorder in the two copper sites, which is a different finding from earlier reports. The low temperature monoclinic form crystallizes in P2 1 /c space group, which is isostructural with Cu 4 GeS 4 . The phase transition has also been studied with variable temperature powder X-ray diffraction and 119 Sn Mössbauer spectroscopy. The Seebeck coefficients and electrical resistivity of polycrystalline Cu 4 SnS 4 are reported from 16 to 400 K on hot pressed pellets. Thermal conductivity measurements at high temperatures, 350 – 750 K exhibited very low thermal conductivities in the range 0.28 – 0.35 W K –1 m –1 . In all the transport measurements the phase transition has been observed at around 232 K. Resistivity decreases, while Seebeck coefficient increases after the phase transition during warming up from low to high temperatures. This change in resistivity has been correlated with the results of first-principles electronic band structure calculations using highly-accurate screened-exchange local density approximation. It was found that both the low hole effective mass of 0.63 me for the Γ→Y crystallographic direction and small band gap, 0.49 eV, are likely to contribute to the observed higher conductivity of the orthorhombic phase. Cu 4 SnS 4 is also electrochemically active and shows reversible reaction with lithium between 1.7 and 3.5 volts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

E-Area Low-Level Waste Facility Multitiered Groundwater and Intruder Radionuclide Screening

Solid Waste Management (SWM) operates the E-Area Low-Level Waste Facility (ELLWF) where low level on-site and off-site solid waste streams are buried. The facility has been in operation since late 1994 and is currently projected to remain in operation until 2065. This facility can accommodate a broad range of waste forms resulting from the six different types of disposal unit (DU) options (i.e., varying degrees of engineered barriers → trenches to concrete vaults). This facility is currently operating under a Performance Assessment (PA) issued back in 2008 (WSRC 2008), along with several subsequent supporting Special Analyses (SAs). The Savannah River National Laboratory (SRNL) developed the prior PAs and SAs and was tasked to update the facility’s upcoming PA, most likely to be issued during FY2023. For operating the E-Area facility, a Consolidated Waste Tracking System (CWTS) is actively employed by waste generators where every radionuclide entering the facility, to be buried in one of its many DUs1, must be either directly or indirectly tracked. Since there are many radionuclides in existence (>3,000), the International Commission on Radiological Protection (ICRP), specially ICRP Publication 107, has provided guidance on the subset of radionuclides requiring further assessment in landfills such as the ELLWF. The ICRP 107 publication provides critical radiological information on 1,252 radionuclides consisting of 97 elements. This database, along with the current dose coefficients that have been developed for these radionuclides in DOE-STD-1196-2011 (DOE 2011), is the critical starting point for developing a consistent inventory limit system.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2023

New Insights on the 7[superscript]Be Cycle in the Ocean

The cosmogenic radionuclide 7[superscript]Be has been applied as a tracer of dynamical processes in the upper ocean and of atmospheric deposition of trace elements at the sea surface. These applications usually assume that 7[superscript]Be is entirely in the dissolved form, and that scavenging and downward export of 7[superscript]Be by settling particles can be neglected. In this work, we explore these assumptions and more generally assess the significance of the 7[superscript]Be activity in the particulate fraction, through the generation of vertical profiles of particulate 7[superscript]Be in the open ocean. From detailed measurements obtained from low-background gamma spectrometers placed in underground facilities, we report vertical profiles of 7[superscript]Be activity in suspended particles (7[superscript]Bep[subscript]) collected in various oceanic regions: the Mediterranean Sea (DYFAMED station), the Indian Sector of the Southern Ocean (station A3-2 from the KEOPS2 cruise), the Sargasso Sea (OFP station), and the subpolar North Atlantic Ocean (GEOVIDE cruise). We find that, in each oceanic region, 7[superscript]Bep[subscript] activities are generally higher in the mixed layer than in the thermocline. They vary in the mixed layer from 3.0 dpm/m3 at DYFAMED to 33.1dpm/m3 at GEOVIDE cross-over station 51/60, i.e., within a range consistent with previous 7[superscript]Bep[subscript] measurements for the open ocean. For the GEOVIDE cruise, the 7[superscript]Bep[subscript] activities measured on different filter types at different depths are corrected for filter offsets derived from multiple 7[superscript]Bep[subscript] measurements at a near-coastal station in the western Mediterranean Sea. We then combine measurements of total 7[superscript]Be activity (Shelley et al., 2017) with our measurements of 7[superscript]Bep[subscript] activity to estimate the solid/solution partitioning of 7[superscript]Be. On average, the particulate fraction would represent 6% of total 7[superscript]Be activity at 5-m water depth (n = 6), 22% at 20 m (n = 2) and 9% at 70 m (n = 3). At GEOVIDE stations, 7[superscript]Bep[subscript] inventories range from 5% to 19% of the total 7[superscript]Be inventories. In the Labrador Sea, the measured 7[superscript]Bep[subscript] inventories are lower than the dry 7[superscript]Be deposition fluxes estimated from aerosol samples collected during GEOVIDE, suggesting that a significant portion of 7[superscript]Bep[subscript] may be removed by sinking particles. The distribution coefficient Kd for 7Be increases with depth, with log10Kd averaging 5.2 ± 0.1 at 5 m to 6.1 ± 0.1 between 70 and 150 m, suggesting that scavenging of dissolved 7[superscript]Be by particles is more pronounced in the thermocline than in the mixed layer when differences in particle concentrations are taken into account. Overall, our study suggests that, at least in some oceanic regions, the removal of 7[superscript]Be by marine particles may be significant and that it may need to be considered in applications of 7[superscript]Be as a tracer of oceanic processes and atmospheric deposition.

Beryllium-7↗
DOE OSTI2018

Containing Tc-99 Using a Multi-sorbing Barrier Material - 18249

Immobilization of Tc-99 is a challenge at on-site waste disposal facilities in the DOE complex because the oxyanion pertechnetate (TcO{sub 4}{sup -}) binds weakly (if at all) to the surface of mineral solids and other conventional barrier materials (distribution coefficient, Kd<2 mL/g). The study described herein evaluated TcO{sub 4}{sup -} uptake from aqueous solutions using a multi-sorbing organo-clay barrier material synthesized from sodium-bentonite (Na-B) exchanged with hexadecyltrimethylammonium (HDTMA). The exchange transformed the negatively charged surface of Na-B to a positively charged surface to bind TcO{sub 4}{sup -}. Batch tests were conducted to evaluate sorption of TcO{sub 4}{sup -} onto the multi-sorbing clay barrier material using ammonium-pertechnetate solutions with activity ranging from 1000 to 2,000,000 pCi/L. Tests were conducted with a solid-to-liquid ratio of 1:100 in 50-mL centrifuge tubes rotated at 30 rpm for 24 hr. Solutions were created by dissolving ammonium-pertechnetate in DI water or synthetic low-level radioactive waste leachate. Solids were separated from the test solution by centrifugation at 4000 rpm for 10 min. A liquid scintillation counter was used to measure the Tc-99 in solution. Isotherms from the batch tests show that the multi-sorbing barrier material is very effective in removing Tc-99, with Kd > 2900 mL/g. Using this high capacity sorbent in engineered barriers may provide a sustainable solution to control release of Tc-99 and other anions of concern from on-site disposal facilities. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2022

An SECM-Based Spot Analysis for Redoxmer-Electrode Kinetics: Identifying Redox Asymmetries on Model Graphitic Carbon Interfaces

The fundamental process in non-aqueous redox flow battery (NRFB) operation revolves around electron transfer (ET) between a current collector electrode and redox-active organic molecules (redoxmers) in solution. Here, we present an approach utilizing scanning electrochemical microscopy (SECM) to evaluate interfacial ET kinetics between redoxmers and various electrode materials of interest at desired locations. This spot-analysis method relies on the measurement of heterogeneous electron transfer rate constants (k f or k b ) as a function of applied potential (E-E 0 '). As demonstrated by COMSOL simulations, this method enables the quantification of Butler-Volmer kinetic parameters, the standard heterogeneous rate constant, k 0 , and the transfer coefficient, α. Our method enabled the identification of inherent asymmetries in the ET kinetics arising during the reduction of ferrocene-based redoxmers, compared to their oxidation which displayed faster rate constants. Similar behavior was observed on a wide variety of carbon electrodes such as multi-layer graphene, highly ordered pyrolytic graphite, glassy carbon, and chemical vapor deposition-grown graphite films. However, aqueous systems and Pt do not exhibit such kinetic effects. Our analysis suggests that differential adsorption of the redoxmers is insufficient to account for our observations. Displaying a greater versatility than conventional electroanalytical methods, we demonstrate the operation of our spot analysis at concentrations up to 100 mM of redoxmer over graphite films. Looking forward, our method can be used to assess non-idealities in a variety of redoxmer/electrode/solvent systems with quantitative evaluation of kinetics for applications in redox-flow battery research.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Ion Size Effects on the Thermodynamic, Kinetic, and Mechanical Properties during Ion Exchange in Solid-State Electrolytes

Ion exchange offers a pathway to impose residual compressive stresses to mitigate the electro-chemo-mechanical cracking of solid-state electrolytes such as lithium lanthanum zirconium oxide. This study uses a coupled multiscale framework (integrating density functional theory (DFT), molecular dynamics (MD), and continuum modeling) to examine how exchange ion size influences stress, diffusion, fracture toughness, and electronic properties. Larger isovalent ions (Na + , Ag + , K + ) were exchanged with Li + , with DFT confirming their preference for octahedral 96h sites and a linear relationship between ion size and chemical free expansion coefficient. MD simulations reveal stress and concentration effects on exchange ion diffusivity at elevated temperatures, with Na + and Ag + maintaining favorable mobility while K + showing concentration-dependent clustering. Continuum modeling predicts the range of fracture strength improvements and the required ion exchange concentration profile. It was shown that a 5% surface exchange concentration can induce ∼0.6 GPa of surface compressive stress using Na + and ∼1.0 GPa of surface compressive stress using Ag + . On the other hand, larger ion exchange species may penalize Li + diffusivity by increasing the activation volume and activation energy. Interestingly, Na + has a negligible penalty on Li-ion diffusivity. The room temperature Li + ion diffusivity is reduced by ∼40% with Ag + ion exchange. Electronic band structure analysis shows no size-dependent change in the bandgap, though Ag + introduces localized defect states near the valence band maximum. This study highlights ion size as a key factor in optimizing LLZO properties, offering a framework to improve the solid-state battery performance.

Jagad, Harsh D. [Brown Univ., Providence, RI (Unit↗
NASA NTRS1985

A preliminary report on the measurements of forest canopies with C-band radar scatterometer at NASA/NSTL

This paper presents preliminary results of C-band radar scatterometer measurements of forest canopies of southeastern forests in the vicinity of NASA/NSTL. The results are as follows: (1) the radar backscattering coefficients (BSC) of deciduous forests such as oak, maple, blackgum, and cypress are higher than those of coniferous forests such as slash pine plantation and natural pine; (2) at a large incidence angle, where polarization effect is significant, and by ranging measurement, the VV polarization BSC obtain peak value at the first few meters from the canopy top and decrease rather quickly, while the HH polarization BSC obtain peak value at longer distances from the canopy top and decrease rather slowly through the canopy; and (3) using the active radar calibrator for tree canopy attenuation measurement of a dense and a sparse live oak, it is found that the tree canopies with higher attenuations have higher BSC for all three polarizations, with VV polarization containing the largest differential (2.2 dB).

Wu, S. T.↗
NASA NTRS2014

Properties of Desert Sand and CMAS Glass

As-received desert sand from a Middle East country has been characterized for its phase composition and thermal stability. X-ray diffraction analysis showed the presence of quartz (SiO2), calcite (CaCO3), gypsum (CaSO4.2H2O), and NaAlSi3O8 phases in as-received desert sand and showed weight loss of approx. 35 percent due to decomposition of CaCO3 and CaSO4.2H2O when heated to 1400 C. A batch of as-received desert sand was melted into calcium magnesium aluminosilicate (CMAS) glass at approx. 1500 C. From inductively coupled plasma-atomic emission spectrometry, chemical composition of the CMAS glass was analyzed to be 27.8CaO-4MgO-5Al2O3-61.6SiO2-0.6Fe2O3-1K2O (mole percent). Various physical, thermal and mechanical properties of the glass have been evaluated. Bulk density of CMAS glass was 2.69 g/cc, Young's modulus 92 GPa, Shear modulus 36 GPa, Poisson's ratio 0.28, dilatometric glass transition temperature (T (sub g)) 706 C, softening point (T (sub d)) 764 C, Vickers microhardness 6.3 +/- 0.4 GPa, indentation fracture toughness 0.75 +/- 0.15 MPa.m (sup 1/2), and coefficient of thermal expansion (CTE) 9.8 x 10 (exp -6)/degC in the temperature range 25 to 700 C. Temperature dependence of viscosity has also been estimated from various reference points of the CMAS glass using the Vogel-Fulcher-Tamman (VFT) equation. The glass remained amorphous after heat treating at 850 C for 10 hr but crystallized into CaSiO3 and Ca-Mg-Al silicate phases at 900 C or higher temperatures. Crystallization kinetics of the CMAS glass has also been investigated by differential thermal analysis (DTA). Activation energies for the crystallization of two different phases in the glass were calculated to be 403 and 483 kJ/mol, respectively.

Desert sand↗
DOE OSTI2024

Applying a Phase-Separation Parameterization in Modeling Secondary Organic Aerosol Formation from Acid-Driven Reactive Uptake of Isoprene Epoxydiols under Humid Conditions

Secondary organic aerosol (SOA) from acid-driven reactive uptake of isoprene epoxydiols (IEPOX) contributes up to 40% of organic aerosol (OA) mass in fine particulate matter. Our previous work showed substantial conversions of particulate inorganic sulfates to surface-active organosulfates (OSs) by IEPOX decreases aerosol acidity and creates a viscous organic-rich shell that poses as a diffusion barrier, inhibiting additional reactive uptake of IEPOX. In this study, to account for this “self-limiting” effect, a phase-separation box model was developed to evaluate parameterizations of IEPOX reactive uptake against time-resolved chamber measurements of IEPOX-SOA tracers, including 2-methyltetrols (2-MT) and methyltetrol sulfates (MTS), at ~ 50% relative humidity. The phase-separation model was most sensitive to mass accommodation coefficient, IEPOX diffusivity in the organic shell, and ratio of the third-order reaction rate constants forming 2-MT and MTS (k MT /k MTS ). In particular, k MT /k MTS had to be lower than 0.1 to bring model predictions of 2-MT and MTS in closer agreement with chamber measurements, while prior studies reported values larger than 0.71. The model-derived rate constants favor more particulate MTS formation due to 2-MT likely off-gassing at ambient-relevant OA loadings. Incorporating this parametrization into chemical transport models is expected to predict lower IEPOX-SOA mass and volatility due to the predominance of OSs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Updated Liquid Secondary Waste Grout Formulation and Preliminary Waste Form Qualification

This report describes the results from liquid secondary waste grout (LSWG) formulation and cementitious waste form qualification tests performed by Pacific Northwest National Laboratory (PNNL) for Washington River Protection Solutions, LLC (WRPS). New formulations for preparing a cementitious waste form from a high-sulfate liquid secondary waste stream simulant, developed for Effluent Management Facility (EMF) process condensates merged with low activity waste (LAW) caustic scrubber, and the release of key constituents (e.g. 99 Tc and 129 I) from these monoliths were evaluated. This work supports a technology development program to address the technology needs for Hanford Site Effluent Treatment Facility (ETF) liquid secondary waste (LSW) solidification and supports future Direct Feed Low-Activity Waste (DFLAW) operations. High-priority activities included simulant development, LSWG formulation, and waste form qualification. The work contained within this report relates to waste form development and testing and does not directly support the 2017 integrated disposal facility (IDF) performance assessment (PA). However, this work contains valuable information for use in PA maintenance past FY17, and for future waste form development efforts. The provided data should be used by (i) cementitious waste form scientists to further understanding of cementitious dissolution behavior, (ii) IDF PA modelers who use quantified constituent leachability, effective diffusivity, and partitioning coefficients to advance PA modeling efforts, and (iii) the U.S. Department of Energy (DOE) contractors and decision makers as they assess the IDF PA program. The results obtained help fill existing data gaps, support final selection of a LSWG waste form, and improve the technical defensibility of long-term waste form performance estimates.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2017

Updated Liquid Secondary Waste Grout Formulation and Preliminary Waste Form Qualification

This report describes the results from liquid secondary waste grout (LSWG) formulation and cementitious waste form qualification tests performed by Pacific Northwest National Laboratory (PNNL) for Washington River Protection Solutions, LLC (WRPS). New formulations for preparing a cementitious waste form from a high-sulfate liquid secondary waste stream simulant, developed for Effluent Management Facility (EMF) process condensates merged with low activity waste (LAW) caustic scrubber, and the release of key constituents (e.g. 99Tc and 129I) from these monoliths were evaluated. This work supports a technology development program to address the technology needs for Hanford Site Effluent Treatment Facility (ETF) liquid secondary waste (LSW) solidification and supports future Direct Feed Low-Activity Waste (DFLAW) operations. High-priority activities included simulant development, LSWG formulation, and waste form qualification. The work contained within this report relates to waste form development and testing and does not directly support the 2017 integrated disposal facility (IDF) performance assessment (PA). However, this work contains valuable information for use in PA maintenance past FY17, and for future waste form development efforts. The provided data should be used by (i) cementitious waste form scientists to further understanding of cementitious dissolution behavior, (ii) IDF PA modelers who use quantified constituent leachability, effective diffusivity, and partitioning coefficients to advance PA modeling efforts, and (iii) the U.S. Department of Energy (DOE) contractors and decision makers as they assess the IDF PA program. The results obtained help fill existing data gaps, support final selection of a LSWG waste form, and improve the technical defensibility of long-term waste form performance estimates.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Grain growth and Hall-Petch relationship in a refractory HfNbTaZrTi high-entropy alloy

Understanding the effect of temperature variation on the microstructural evolution is particularly important to refractory high-entropy alloys (RHEAs), given their potential high-temperature applications. Here, we experimentally investigated the grain-growth behavior of the HfNbTaZrTi RHEAs during recrystallization at temperatures from 1,000 to 1,200 °C for varied durations, following cold rolling with a 70% thickness reduction. Following the classical grain-growth kinetics analysis, two activation energies are obtained: 205 kJ/mol between 1,000 and 1,100°C, and 401kJ/mol between 1,100 and 1,200°C, which suggests two mechanisms of grain growth. Moreover, the yield strength – grain size relation was found to be well described by the Hall-Petch relation in the form of σ y = 942 + 270D -0.5 . It was revealed that the friction stress, 942 MPa, in the HfNbTaZrTi HEA is higher than that of tungsten alloys, which indicates the high intrinsic stress in the BCC-RHEA. Further, the coefficient, 270 MPa/μm -1/2 , is much lower than that in the 316 stainless steel and Al 0.3 CoCrFeNi HEAs, which indicates low grain-boundary strengthening.

36 MATERIALS SCIENCE↗
NASA NTRS1998

Tribometer for Lubrication Studies in Vacuum

The NASA Lewis Research Center has developed a new way to evaluate the liquid lubricants used in ball bearings in space mechanisms. For this evaluation, a liquid lubricant is exercised in the rolling contact vacuum tribometer shown in the photo. This tribometer, which is essentially a thrust bearing with three balls and flat races, has contact stresses similar to those in a typical preloaded, angular contact ball bearing. The rotating top plate drives the balls in an outward-winding spiral orbit instead of a circular path. Upon contact with the "guide plate," the balls are forced back to their initial smaller orbit radius; they then repeat this spiral orbit thousands of times. The orbit rate of the balls is low enough, 2 to 5 rpm, to allow the system to operate in the boundary lubrication regime that is most stressful to the liquid lubricant. This system can determine the friction coefficient, lubricant lifetime, and species evolved from the liquid lubricant by tribodegradation. The lifetime of the lubricant charge is only few micrograms, which is "used up" by degradation during rolling. The friction increases when the lubricant is exhausted. The species evolved by the degrading lubricant are determined by a quadrupole residual gas analyzer that directly views the rotating elements. The flat races (plates) and 0.5-in.-diameter balls are of a configuration and size that permit easy post-test examination by optical and electron microscopy and the full suite of modern surface and thin-film chemical analytical techniques, including infrared and Raman microspectroscopy and x-ray photoelectron spectroscopy. In addition, the simple sphere-on-a-flat-plate geometry allows an easy analysis of the contact stresses at all parts of the ball orbit and an understanding of the frictional energy losses to the lubricant. The analysis showed that when the ball contacts the guide plate, gross sliding occurs between the ball and rotating upper plate as the ball forced back to a smaller orbit radius. The friction force due to gross sliding is sensed by the piezoelectric force transducer behind the guide plate and furnishes the coefficient of friction for the system. This tribometer has been used to determine the relative lifetimes of Fomblin Z-25, a lubricant often used in space mechanisms, as a function of the material of the plates against which it was run. The balls were 440C steel in all cases; the plate materials were aluminum, chromium (Cr), 440C steel (17 wt % Cr), and 4150 steel (1 wt % Cr). As shown in the bar graph, the lifetime is greatest for the plate material with least chromium, thus implicating chromium as a tribochemically active element attacking Fomblin Z-25.

Pepper, Stephen V.↗
NASA NTRS2021

Photoionization Models for High Density Gas

Relativistically broadened and redshifted 6.4 – 6.9 keV iron K lines are observed from many accretion powered objects, including X-ray binaries and active galactic nuclei(AGN). Existence of gas close to the central engine implies large radiation intensities and correspondingly large gas densities if the gas is to remain partially ionized. Simple estimates indicate that high gas densities are needed to allow survival of iron against ionization. These are high enough that rates for many atomic processes are affected by mechanisms related to interactions with nearby ions and electrons. Radiation intensities are high enough that stimulated processes can be important. Most models currently in use for interpreting relativistic lines use atomic rate coefficients designed for use at low densities and neglect stimulated processes. In our work so far we have presented atomic structure calculations with the goal of providing physically appropriate models at densities consistent with line-emitting gas near compact objects. In this paper we apply these rates to photoionization calculations, and produce ionization balance curves and X-ray emissivities and opacities which are appropriate for high densities and high radiation intensities. The final step in our program will be presented in a subsequent paper: Model atmosphere calculations which incorporate these rates into synthetic spectra.

T Kallman↗