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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 1,477 records · Page 82
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Cool flame chemistry of diesel surrogate compounds: n -Decane, 2-methylnonane, 2,7-dimethyloctane, and n -butylcyclohexane

Elucidating the formation of combustion intermediates is crucial to validate reaction pathways, develop reaction mechanisms and examine kinetic modeling predictions. While high-temperature pyrolysis and oxidation intermediates of alkanes have been thoroughly studied, comprehensive analysis of cool flame intermediates from alkane autoxidation is lacking and challenging due to the complexity of intermediate species produced. Here, jet-stirred reactor autoxidation of four C 10 alkanes: n -decane, 2-methylnonane, 2,7-dimethyloctane, and n -butylcyclohexane, as model compounds of diesel fuel, was investigated from 500 to 630 K using synchrotron vacuum ultraviolet photoionization molecular beam mass spectrometry (SVUV-PIMS). Around 100 intermediates were detected for each fuel. The classes of molecular structures present during the autoxidation of the representative paraffinic functional groups in transport fuels, i.e., n -alkanes, branched alkanes, and cycloalkanes were established and were found to be similar from the oxidation of various alkanes. A theoretical approach was applied to estimate the photoionization cross sections of the intermediates with the same carbon skeleton as the reactants, e.g., alkene, alkenyl keto, cyclic ether, dione, keto-hydroperoxide, diketo-hydroperoxide, and keto-dihydroperoxide. These species are indicators of the first, second, and third O 2 addition reactions for the four C 10 hydrocarbons, as well as bimolecular reactions involving keto-hydroperoxides. Chemical kinetic models for the oxidation of these four fuels were examined by comparison against mole fraction of the reactants and final products obtained in additional experiments using gas chromatography analysis, as well as the detailed species pool and mole fractions of aforementioned seven types of intermediates measured by SVUV-PIMS. This works reveals that the models in the literature need to be improved, not only the prediction of the fuel reactivity and final products, but also the reaction network to predict the formation of many previous undetected intermediates.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

A finite element formulation for deformation twinning induced strain localization in polycrystal magnesium alloys

Deformation twinning induces shear strain localization in hexagonal close-packed crystals and is critical for the material’s ductility and failure. Cracks often occur at twin-twin or twin-grain boundary intersections and propagate along twin bands. However, most crystal plasticity models for deformation twinning are based on a “pseudo-slip” approach and do not capture the localized deformation associated with the formation of each discrete twin band. The few exceptions are discrete twin models that involve very complex numerical algorithms and are often compromised in accuracy due to the numerical convergence. These factors make the discrete twin models hard to adopt. This paper proposes a modification to the conventional finite element weak form, to fully incorporate a twin-induced heterogeneous deformation that does not depend on the “pseudo-slip” assumption. The model starts by splitting the deformation gradient into elastic-slip-twinning components. The twin-induced deformation gradient component is computed separately by solving a microstructural evolution problem and then implemented into finite element weak form by constructing a global “twin-force” vector. The constitutive update (e.g., in the user-defined material subroutine, or UMAT, for ABAQUS) therefore avoids dealing with the twinning and recovers to the form of a regular slip-based crystal plasticity model. The results presented here indicate that the twin-induced strain localization and the associated stress-reversal phenomena near the twin band were naturally captured in the model, which was validated against an in-situ synchrotron X-ray micro-diffraction experiment.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Deep learning approaches to semantic segmentation of fatigue cracking within cyclically loaded nickel superalloy

Improvements to synchrotron-based micro-computed tomography scanning capabilities have gifted researchers the ability to characterize 4D material thermomechanical responses more thoroughly than ever before. These advancements, however, have brought about new challenges in analyzing the resulting deluge of data. We report on a nickel-based superalloy specimen imaged 26 times in-situ during cyclic loading at Argonne National Laboratory Advanced Photon Source beamline 1ID, in order to monitor crack growth within the microstructure. Therefore, several deep learning approaches which utilize convolutional neural networks are implemented to segment crack features from reconstructed tomography scans. U-Net architecture implementations are found to be especially effective, achieving IoU = 0.995 +/- 0.004 and Matthews correlation coefficient scores of Φ = 0.826 +/- 0.085. These advancements broaden possibilities for scientists seeking to automate segmentation analyses of similar large datasets.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Mechanistic transition of stainless steel 304L corrosion in MgCl 2 phase change material under thermal cycling

Magnesium chloride (MgCl 2 )-based molten salt phase change materials (PCMs) are promising candidates for thermal energy storage (TES) owing to their advantageous thermophysical properties, however, their high corrosivity in the molten state limits material compatibility. In this study, the corrosion behavior of 304?L stainless steel (SS304L) exposed to MgCl2 PCM was investigated as a function of thermal cycling (up to 9000 cycles) relevant to PCM-based TES systems. Microstructural changes and elemental redistribution at the alloy-salt interface under thermal cycling conditions were characterized using synchrotron-based X-ray fluorescence (XRF) and scanning electron microscopy coupled with energy dispersive X-ray spectroscopy (SEM-EDS). Results show that corrosion is governed by selective Cr-dissolution and elemental diffusion near the interface and grain boundaries. A clear transition in the dominant corrosion mechanism is observed with increasing thermal cycles. Surface corrosion is the dominant mechanism up to 1000 cycles, whereas intergranular corrosion becomes the primary degradation mode beyond 2000 cycles. These mechanistic changes are interpreted in terms of evolving interfacial chemistry, microstructure and the diffusion-driven redistribution of alloying elements.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Absolute photoionization cross sections of brominated organics and determination of an effective C—Br bond cross section

For this work, absolute photoionization cross sections for five brominated species were measured using multiplexed synchrotron photoionization mass spectrometry at the Advanced Light Source (Lawrence Berkeley National Laboratory). These data enable reliable detection of bromine-containing compounds and estimation of C—Br bond photoionization cross sections. Complementary electronic-structure calculations provided adiabatic ionization energies in good agreement with experiment, while thermochemical appearance energies were measured directly. Bond dissociation energies for key fragmentation pathways of the neutral parent molecules were also analyzed. At 11 eV, cross sections were 53.8 ± 7.50 Mb (sp 2 C—Br) and 48.8 ± 7.70 Mb (sp 3 C—Br).

Brominated compounds↗
DOE OSTI2020

Transport of coexisting Ni-Cu sulfide liquid and silicate melt in partially molten peridotite

Transport of coexisting sulfide and silicate melts in partially molten peridotite contributes to the redistribution of chalcophile elements within the upper mantle as well as the genesis of magmatic Ni-Cu sulfide deposits, but has not been investigated systematically. Using laboratory experiments, theoretical calculations, and X-ray synchrotron microtomography, this study documents the topology and considers controls on the extraction of two immiscible liquids during partial melting of mantle peridotite. Under hydrostatic conditions, the measured dihedral angle at silicate melt-mineral-mineral junctions is 13.7–21.3°. Silicate melt is distributed along grain edges forming incompletely interconnected melt channels that disconnected by some dead ends at melt fractions ~7–9 vol%. Application of theoretically predicted permeability (k ~10 -14 -10 -16 m 2 ) permits estimation of the extraction velocity of silicate melt of 0.7-11.1 μm/day within a single interconnected melt channel. In the absence of silicate melt, isolated sulfide droplets (3.77 vol%) show a sulfide-olivine-olivine dihedral angle of 91.5–101.3°. However, in the presence of silicate melt, sulfide droplets (average size ~2.53±2.14μm, 1σ) are partially surrounded by silicate melt and stranded in triple junctions or melt pockets due to the limitation of the smallest dimension (0.3μm) of melt channels. Thus, the extraction of sulfide liquid is highly restricted by these dead ends and the smallest dimension of melt channels during porous flow of silicate melt. In contrast, during large-strain shear deformation (strain ~1.6–2.5), initially stranded sulfide droplets were elongated and extracted with silicate melt into liquid-rich sheets with a length of several hundred microns, constantly oriented at 14.3±4.5°to the shear plane and antithetic to the shear direction. The angle is lower than that (18-30°) of those sheets containing sulfide liquid only, indicating that silicate melt dominates liquid-rich sheets. Driven by stress, silicate melt-dominated liquid-rich sheets open the appropriately oriented grain boundaries between silicate minerals, thus providing an efficient pathway for the extraction of sulfide liquid during deformation. When such sheet-like channels remain open, sulfide droplets (> millimeter-scale) can be potentially mobile through high strain domains of the upper mantle, contributing to the addition of chalcophile elements and the fertilization of the lithospheric mantle.

high P-T experiment↗
DOE OSTI2021

Dynamic in situ imaging of methane hydrate formation in coal media

Fast 3D X-ray imaging has proved to provide crucial insights into multi-phase dynamic processes in various geomaterials. In particular, many in situ imaging experiments have been made to study gas-hydrate formation in porous sandy samples. Such imaging is challenging for the methane gas-hydrate formation in coal samples because of the coal micro-porosity structure and lower X-ray contrast. Here we present results of the first dynamic in situ micro-computed tomography experiment of methane-hydrate formation in coal samples. Synchrotron phase-contrast tomography techniques allowed to achieve necessary contrast levels to separate all the materials of interest (gas, water, coal, and gas hydrate) in reconstructed images with high spatial and temporal resolution. The imaging results are compared to the ones from a similar tomographic experiment with sand samples. Methane-hydrate formation is accompanied by the water movements caused by cryogenic water suction that happens in sequences of short fast movements with longer equilibrium states in between. Only one type of the hydrate formation was observed in coal (growth as shells on grain boundaries) as opposed to three types in sand (shells, growth into gas pockets, and inside water volumes). In particular, this leads to a slower hydrateformation speed in coal. For the coal sample, we also observed water extraction from grains, and interpreted it as competitive sorption of methane. Lastly, we visualized the dynamic behavior of this water extraction via microchannels inside the coal grains, and performed nano-tomography imaging of these channels for a better understanding of this phenomenon.

58 GEOSCIENCES↗
DOE OSTI2024

X-ray fluorescence and XANES spectroscopy revealed diverse potassium chemistries and colocalization with phosphorus in the ectomycorrhizal fungus Paxillus ammoniavirescens

Ectomycorrhizal (ECM) fungi play a major role in forest ecosystems and managed tree plantations. Particularly, they facilitate mineral weathering and nutrient transfer towards colonized roots. Among nutrients provided by these fungi, potassium (K) has been understudied compared to phosphorus (P) or nitrogen (N). The ECM fungus Paxillus ammoniavirescens is a generalist species that interacts with the root of many trees and can directly transfer K to them, including loblolly pine. However, the forms of K that ECM fungi can store is still unknown. Here, we used synchrotron potassium X-ray fluorescence (XRF) and K-edge X-ray Absorption Near Edge Structure (XANES) spectroscopy on P. ammoniavirescens growing in axenic conditions to investigate the K chemistries accumulating in the center and the edge of the mycelium. We observed that various K forms accumulated in different part of the mycelium, including K-nitrate (KNO 3 ), K-C-O compounds (such as K-tartrate K 2 (C 4 H 4 O 6 ) and K-oxalate (K 2 C 2 O 4 )), K-S and K-P compounds. Saprotrophic fungi have been shown to excrete carboxylic acids, which in turn play a role in soil mineral weathering. Our finding of several K counter-ions to carboxylic acids may suggest that, besides their direct transfer to colonized roots, K ions can also be involved in the production of compounds necessary for sourcing nutrients from their surrounding environment by ECM fungi. Additionally, this work reveals that XANES spectroscopy can be used to identify the various forms of K accumulating in biological systems.

Ectomycorrhizal symbiosis↗
DOE OSTI2022

Revealing melt flow instabilities in laser powder bed fusion additive manufacturing of aluminum alloy via in-situ high-speed X-ray imaging

Laser metal additive manufacturing technologies enable the fabrication of geometrically and compositionally complex parts unachievable by conventional manufacturing methods. However, the certification and qualification of additively manufactured parts are greatly hindered by the stochastic melt flow instabilities intrinsic to the process, which has not been explicitly revealed by direct observation. Here, we report the mechanisms of the melt flow instabilities in laser powder bed fusion additive manufacturing process revealed by in-situ high-speed high-resolution synchrotron X-ray imaging. Here we identified powder/droplet impact, significant keyhole oscillation, and melting-mode switching as three major mechanisms for causing melt flow instabilities. We demonstrated the detrimental consequences of these instabilities brought to the process, and presented new understanding on the melt flow evolution and keyhole oscillation. This work provides critical insights into process instabilities during laser metal additive manufacturing, which may guide the development of instability mitigation approaches. The results reported here are also important for the development and validation of high-fidelity computational models.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Sinter formation during directed energy deposition of titanium alloy powders

During directed energy deposition (DED) additive manufacturing, powder agglomeration and sintering can occur outside of the melt pool when using titanium alloy powders. Using in situ synchrotron radiography we investigate the mechanisms by which sintering of Ti6242 powder occurs around the pool, performing a parametric study to determine the influence of laser power and stage traverse speed on sinter build-up. The results reveal that detrimental sinter can be reduced using a high laser power or increased stage traverse speed, although the latter also reduces deposition layer thickness. The mechanism of sinter formation during DED was determined to be in-flight heating of the powder particles in the laser beam. Calculations of particle heating under the processing conditions explored in this study confirm that powder particles can reasonably exceed 700 °C, the threshold for Ti surface oxide dissolution, and thus the powder is prone to sintering if not incorporated into the melt pool. The build-up of sinter powder layer on deposit surfaces led to lack of fusion pores. To mitigate sinter formation and its detrimental effects on DED component quality, it is essential that the powder delivery spot area is smaller than the melt pool, ensuring most powder lands in the melt pool.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Establishment of Microbeam Radiation Therapy at a Small-Animal Irradiator

Microbeam radiation therapy is a preclinical concept in radiation oncology. It spares normal tissue more effectively than conventional radiation therapy at equal tumor control. The radiation field consists of peak regions with doses of several hundred gray, whereas doses between the peaks (valleys) are below the tissue tolerance level. Widths and distances of the beams are in the submillimeter range for microbeam radiation therapy. A similar alternative concept with beam widths and distances in the millimeter range is presented by minibeam radiation therapy. Although both methods were developed at large synchrotron facilities, compact alternative sources have been proposed recently.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2021

A Mouse Model for Microbeam Radiation Therapy of the Lung

Radiation therapy is an important treatment component for patients with lung cancer. However, the survival time gained with clinical radiation therapy techniques is relatively short. Data from preclinical experiments suggest that synchrotron microbeam radiation therapy could be much better suited to control malignant brain tumors than current clinical concepts of radiation therapy. Even at peak doses of several hundred gray, the extent of functional deficits is low.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2021

In situ study on the compression deformation of MoNbTaVW high-entropy alloy

The excellent mechanical properties of high-entropy alloys (HEAs) make them promising materials for advances in science and technology. However, the underlying mechanism of plastic deformation is not well understood. In situ experiments are urgently required to provide a fundamental understanding of the plastic deformation under high pressure. We performed in situ synchrotron X-ray diffraction (XRD) experiments to study compression deformation behavior of the HEA MoNbTaVW in a radial diamond anvil cell (rDAC). Our results show that the strength and ratio of the stress-to-shear modulus values are ~1.5 and 3 times that of pure tungsten (W), respectively. MoNbTaVW showed plastic deformation above 5 GPa and displayed a much stronger texture. In this work, we found that the active dislocation behavior is mainly responsible for the high strength in MoNbTaVW under compression. This unique technique opens a new avenue to investigate the in situ mechanical properties and their mechanism in other types of HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Multimodal Analysis of Spatially Heterogeneous Microstructural Refinement and Softening Mechanisms in Three-Pass Friction Stir Processed Al4Si Alloy

Multiple thermally and thermomechanically induced microstructural refinement mechanisms can be activated in metallic alloys when subjected to solid phase processing methods such as friction stir processing (FSP). In this work, we provide detailed descriptions of the relationship between region-specific microstructural refinement mechanisms and the variation in microhardness, through a systematic and multimodal microstructural characterization of an FSP-processed 75% cold-rolled Al-4 at.% Si model binary alloy. Spatially resolved high-energy synchrotron X-ray diffraction, electron backscattered diffraction, and scanning transmission electron microscopy were used to understand the spatially heterogeneous microstructural evolution due to FSP. Results provide insights into how mechanisms such as static recovery, static recrystallization, dynamic recovery and recrystallization, geometric and continuous dynamic recrystallization, and particle-stimulated static or dynamic grain nucleation may occur heterogeneously in the microstructure as a function of the distance from the stir zone in processed alloys, directly influencing the degree of softening. The systematic analysis of microstructures and hardness in the FSP-processed model binary alloy given in this work highlights the rich microstructural domains that can be uniquely harnessed through solid phase processing of metallic alloys.

Al4Si, Friction Stir Processing, Geometric Dynamic↗
DOE OSTI2022

Insights into Ti doping for stabilizing the Na 2/3 Fe 1/3 Mn 2/3 O 2 cathode in sodium ion battery

Iron- and manganese-based layered metal oxides, as cathodes for sodium ion batteries, have received widespread attention because of the low cost and high specific capacity. However, the Jahn-teller effect of Mn 3+ ions and the resulted unstable structure usually lead to continuously capacity decay. Herein, Titanium (Ti) has been successfully doped into Na 2/3 Fe 1/3 Mn 2/3 O 2 to suppress the Jahn-Teller distortion and improve both cycling and rate performance of sodium ion batteries. In situ high-energy synchrotron X-ray diffraction study shows that Ti-doped compound (Na 2/3 Fe 1/3 Mn 0.57 Ti 0.1 O 2 ) can maintain the single P2 phase without any phase transition during the whole charging/discharging process. Further, various electrochemical characterizations are also applied to explore the better kinetics of sodium ions transfer in the Na 2/3 Fe 1/3 Mn 0.57 Ti 0.1 O 2 . This work provides a comprehensive insight into the Ti-doping effects on the performance from both structural and electrokinetic perspectives.

25 ENERGY STORAGE↗
DOE OSTI2026

Coupling geophysical, geological, geochemical and mineralogical assessments to examine preferential contaminant transport pathways in interbedded fractured bedrock

This study shows that a multi-faceted approach, combining borehole geophysical logging and surface seismic P-wave first-arrival tomography with confirmatory coring, well installation, and chemical and mineralogical analysis, is effective for identifying difficult-to-locate preferential contaminant transport pathways in deeper fractured bedrock. Seismic tomography detected porous 10–20 m wide elongated fractured conduits that allow acidic groundwater contaminated with uranium (U) and nitrate (NO 3 - ) to migrate within interbedded shale-limestone bedrock over 1000 m from a former disposal facility (S-3 Ponds site) located at the DOE Y-12 National Security Complex in Tennessee (USA). Conventional drilling techniques would easily miss these conduits because they are oriented parallel with fractured bedding planes. Synchrotron analysis of aquifer solids revealed that > 95 % of the U is hexavalent (U VI ). This uranyl (UO 2 2+ ) species is coordinated with carbonate, iron oxide, silicate and phosphate minerals within cemented white to yellow precipitates, which contain U concentrations as high as ∼21.6 % by weight fraction. Identifying the presence of these mineral phases, enables a further understanding of the potential effectiveness of remediation actions. The combination of methodologies presented here can also be applied to other explorations, such as the detection of water supply.

Fate and transport↗
DOE OSTI2023

Additive manufacturing process parameter determination for a new Fe-C-Cu alloy

As a potential replacement for stainless steel alloys commonly used to print parts with laser powder bed fusion, a new Cu precipitation strengthened ferrous alloy, with composition Fe-0.2C-6Cu (wt%), was recently developed. This material is Co- and Ni-free, printable, has mechanical properties comparable to that of high strength stainless steels (approximately 1300 MPa UTS), and is cost-advantaged relative to existing low-alloy steels for additive manufacturing of parts with complex shapes. To gain traction for broader application, optimal laser powder bed fusion (LPBF) processing conditions to produce nearly defect-free parts without compromising mechanical strength are needed. Here, an optimal processing window based upon laser speeds that achieve minimal porosity was quantified via comparisons of measured melt pool penetration, scan speeds, printed material density and laser beam energy density on a commercial LPBF unit operating at 350 W, 80 μm hatch spacing, and 50 μm layer thickness based upon optimal parameters for 17-4PH. Furthermore, the window is 300 to 500 mm/s to achieve >99.8 % dense Fe-0.2C-6Cu (wt%) specimens. Other defects such as burning, spatter, and lack of fusion were also avoided in this window. The window was validated with in-situ synchrotron X-ray imaging that enabled visualization of the vapor cavity, melting, and solidification during a single laser track scan on a miniature powder bed sample. In addition, in-situ infrared imaging provided temperature fields, cooling rate and solidification range, and confirmed minimal printing defects and spatter within the processing window.

36 MATERIALS SCIENCE↗