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At least 613 records · Page 34

Characteristics of the sub-micron ash aerosol generated during oxy-coal combustion at atmospheric and elevated pressures

This paper is concerned with the effect of pressure on the particle size distribution and the size-segregated composition of the sub-micron ash aerosol created during oxy-coal combustion under near practical self-sustaining combustion conditions. The problem is important because pressurized oxy-coal combustion has been proposed as one promising technology to minimize CO 2 emissions. Sub-micron ash plays a major role in ash deposition mechanisms, which, in turn, can control boiler performance. In this work, the same bituminous coal was burned at pressures of 1, 8 and 15 bar in O 2 /CO 2 environments. Here, tests employed a 100 kW (rated) oxy-fuel combustor (OFC) operated at atmospheric pressure (1 bar) and a 300 kW (rated) entrained-flow pressurized reactor (EFPR) at elevated pressures (8 and 15 bar). Although these tests were conducted under near practical combustion conditions, confounding effects of peak flame temperature variations were minimized for the 1 bar and 15 bar tests, allowing the role of elevated pressure to be isolated. For the EFPR tests, a specially designed sampling system was used to sample sub-micron ash aerosols from the pressurized combustor and is described in detail. Results showed that at the same peak temperature but higher pressure, the fractions of ash aerosol partitioned into the PM 0.6 and PM 1 size fractions were greatly diminished. Moreover, elevated pressures caused significant changes in the composition of the (size-segregated) sub-micron aerosol, especially in its alkali content, which increased significantly. Examination of fractions of each element that ended up in the sub-micron fume suggested that, at constant temperature, the effect of pressure on vaporization of semi-volatile metals was very different from that on the release into the gas phase of non-volatile metals and could not be explained by equilibrium.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Heterointercalation in Chevrel-Phase Sulfides: A Model Periodic Solid for the Investigation of Chain Electron Transfer

Modulation of electron density localization on periodic crystal solids through electron transfer from interstitial cations can directly influence the bonding configurations of small-molecule intermediates at the catalyst binding site. This study presents the microwave-assisted solid-state synthesis of four heterointercalant Chevrel-phase (CP) sulfides with varying metal cation intercalants with compositional and electronic structure investigations of the electron density redistribution as a result of intercalation. The heterointercalant CP sulfides, with the general formula Cu x M y Mo 6 S 8 (where M = Cr, Mn, Fe, Ni; x, y = 1.5−2.5), are presented here for the probe reaction of electrochemical CO 2 reduction. A change in product selectivity is observed toward the production of methanol at low overpotentials of −0.5 V vs reversible hydrogen electrode (RHE), as a result of the intercalant combination present within the CP interstitial cavity. Structural confirmation of all materials was examined through Rietveld refinement of the powder X-ray diffraction (PXRD) data, high-resolution transmission electron microscopy (HR-TEM), and selected-area electron diffraction (SAED). Electron transfer from the intercalated metal cations to the Mo 6 S 8 cluster was investigated via X-ray photoelectron spectroscopy (XPS) of the intercalated metal cations and the chalcogenide cluster. Electron transfer was further confirmed through X-ray absorption analysis (XAS) of the K-edges of Mo and intercalants. Intermediate studies of electrochemical reduction of formaldehyde to methanol resulted in a faradaic efficiency of ∼78% methanol production on Cu x Ni y Mo 6 S 8 . The results presented herein identify distinct principles for materials design that can be utilized in other compositional spaces within the broad families of periodic crystal solids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A versatile system for biological and soil chemical tests on a planetary landing craft. I - Scientific objectives

We describe an approach for the remote detection and characterization of life in planetary soil samples. A mass spectrometer is used as the central sensor to monitor changes in the gas phase in eleven test cells filled with soil. Many biological assays, ranging from general 'in situ' assays to specific metabolic processes (such as photosynthesis, respiration, denitrification, etc.) can be performed by appropriate additions to the test cell via attached preloaded injector capsules. The system is also compatible with a number of chemical assays such as the analysis of atmospheric composition (both chemical and isotopic), the status of soil water, and the determination of compounds of carbon, nitrogen and sulfur in the soil.

Radmer, R. J.↗

Thermal expansion of selected graphite-reinforced polyimide-, epoxy-, and glass-matrix composites

The thermal expansion of continuous carbon-fiber reinforced composites with epoxy-, polyimide-, and borosilicate glass-matrices has been measured and compared. The expansion of a rubber-toughened epoxy-matrix/P75S carbon-fiber composite was very different from the expansion of two different single-phase epoxy-matrix/P75S composites, although all three had the same stacking sequence. Reasonable agreement was obtained between measured thermal expansion data and results from classical laminate theory. Microdamage in the graphite/polyimide laminate, induced by 250 cycles between -156 and 121 C, caused a 53 percent decrease in the coefficient of thermal expansion. The thermal expansion of the graphite/glass laminate was not changed after 100 thermal cycles from -129 to 38 C; however, a residual strain of about 10 x 10 to the -6 was observed for the laminate tested.

Tompkins, S. S.↗

Evolution of Indarch (EH4 Chondrite) at 1 GPa and High Temperature

The chondritic meteorites are materials that are as old as the solar system itself characterized by variations in bulk chemical and oxidation state, and have long been considered possible building blocks that accreted to form the terrestrial inner planets. Enstatite chondrites contain nearly FeO free enstatite, silicon-rich kamacite and various sulfides indicating formation under highly reducing conditions. These materials could have participated in the formation of the Earth. However, "fingerprinting" of meteoritic materials has shown that no known meteoritic class corresponds to a hypothetical bulk Earth composition in every aspect. To derive constraints on early accretion and differentiation processes and possibly resolve the debate on the formation of the Earth, it is required to study experimentally a variety of chondritic materials and investigate their melting relations and elemental partitioning behavior at variable pressure (P), temperature (T) and oxygen fugacities (fO2). Variations in fO2 can indeed change chemical features and phase equilibria dramatically. The P-T phase diagrams of peridotites and carbonaceous chondrites have been extensively studied experimentally up to pressures and temperatures corresponding to the transition zone and lower mantle. Even though partial melting experiments have been conducted at ambient pressure on the enstatite chondrite Indarch, enstatite meteorites have never been experimentally investigated at high PT. The following investigation focuses on the effect of the fO2 on the phase relations of Indarch, an EH4 chondrite.

Berthet, S.↗

Radiation-induced transients on solid and molten Li and K iodides

The study, quantification, and monitoring of iodine in nuclear power generation systems have been paramount due to its environmental and health implications. Thorough speciation and transport studies strengthened the development and deployment of water reactors, which are now required for the new generation of Molten Salt Reactors (MSR), where the fuel and coolant are a complex liquid system of suitable halides. The speciation, radiation-induced chemistry, and transport of iodine (I-127, I-129 and I-131) under extreme conditions of temperature and ionizing radiation are among the challenges for the future implementation of MSR’s. In aqueous systems, the triiodide-iodine-iodide (I3--I2-I-) equilibrium is strongly dependent on the conditions of the medium. In molten iodides and chlorides, the triiodide detection (and its disproportionation) poses challenges due to the extreme conditions of temperature and radiation, but studies have shown a dependence on temperature, absorbed dose and salt composition. Through absorption spectroscopy techniques (diffuse reflectance and high-temperature UV-Vis), as well as resonance (Electron Paramagnetic Resonance) it is possible to identify primary transients induced by ionizing radiation trapped in the solid phase (Solid-state radiolysis), and steady-state main absorption components with a fast-acquisition real-time spectroscopy. The presence of heterogeneous phase (colloids), viscosity changes, and gas evolution are among the observed processes. A specific case of study is speciation in the presence of Ni. A corrosion product with magnetic properties due to unpaired electrons in its electronic structure. Ferromagnetic materials are monitored in solidified salts to identify aggregation and phase separation. Comparative studies of eutectic mixtures of LiI-KI and LiCl-KCl with known addition of dopants will be presented, with a perspective of radiation chemistry and its possible implications in complex systems.

36 - MATERIALS SCIENCE↗

A detailed genome-scale metabolic model of Clostridium thermocellum investigates sources of pyrophosphate for driving glycolysis

Lignocellulosic biomass is an abundant and renewable source of carbon for chemical manufacturing, yet it is cumbersome in conventional processes. A promising, and increasingly studied, candidate for lignocellulose bioprocessing is the thermophilic anaerobe Clostridium thermocellum given its potential to produce ethanol, organic acids, and hydrogen gas from lignocellulosic biomass under high substrate loading. Possessing an atypical glycolytic pathway which substitutes GTP or pyrophosphate (PP i ) for ATP in some steps, including in the energy-investment phase, identification, and manipulation of PP i sources are key to engineering its metabolism. Previous efforts to identify the primary pyrophosphate have been unsuccessful. Here, we explore pyrophosphate metabolism through reconstructing, updating, and analyzing a new genome-scale stoichiometric model for C. thermocellum, iCTH669. Hundreds of changes to the former GEM, iCBI655, including correcting cofactor usages, addressing charge and elemental balance, standardizing biomass composition, and incorporating the latest experimental evidence led to a MEMOTE score improvement to 94%. We found agreement of iCTH669 model predictions across all available fermentation and biomass yield datasets. The feasibility of hundreds of PP i synthesis routes, newly identified and previously proposed, were assessed through the lens of the iCTH669 model including biomass synthesis, tRNA synthesis, newly identified sources, and previously proposed PP i -generating cycles. In all cases, the metabolic cost of PP i synthesis is at best equivalent to investment of one ATP suggesting no direct energetic advantage for the cofactor substitution in C. thermocellum. Even though no unique source of PP i could be gleaned by the model, by combining with gene expression data two most likely scenarios emerge. First, previously investigated PP i sources likely account for most PP i production in wild-type strains. Second, alternate metabolic routes as encoded by iCTH669 can collectively maintain PP i levels even when previously investigated synthesis cycles are disrupted. Model iCTH669 is available at github.com/maranasgroup/iCTH669.

59 BASIC BIOLOGICAL SCIENCES↗

Cation-Driven Assembly of Bilayered Vanadium Oxide and Graphene Oxide Nanoflakes to Form Two-Dimensional Heterostructure Electrodes for Li-Ion Batteries

Lithium preintercalated bilayered vanadium oxide (LVO or δ-Li x V 2 O 5 ·nH 2 O) and graphene oxide (GO) nanoflakes were assembled using a concentrated lithium chloride solution and annealed under vacuum at 200 °C to form two-dimensional (2D) δ-Li x V 2 O 5 ·nH 2 O and reduced GO (rGO) heterostructures. Here we found that the Li + ions from LiCl enhanced the oxide/carbon heterointerface formation and served as stabilizing ions to improve structural and electrochemical stability. The graphitic content of the heterostructure could be easily controlled by changing the initial GO concentration prior to assembly. We found that increasing the GO content in our heterostructure composition helped inhibit the electrochemical degradation of LVO during cycling and improved the rate capability of the heterostructure. A combination of scanning electron microscopy and X-ray diffraction was used to help confirm that a 2D heterointerface formed between LVO and GO, and the final phase composition was determined using energy-dispersive X-ray spectroscopy and thermogravimetric analysis. Scanning transmission electron microscopy and electron energy-loss spectroscopy were additionally used to examine the heterostructures at high resolution, mapping the orientations of rGO and LVO layers and locally imaging their interlayer spacings. Further, electrochemical cycling of the cation-assembled LVO/rGO heterostructures in Li-ion cells with a non-aqueous electrolyte revealed that increasing the rGO content led to improved cycling stability and rate performance, despite slightly decreased charge storage capacity. The heterostructures with 0, 10, 20, and 35 wt % rGO exhibited capacities of 237, 216, 174, and 150 mAh g –1 , respectively. Moreover, the LVO/rGO-35 wt % and LVO/rGO-20 wt % heterostructures retained 75% (110 mAh g–1) and 67% (120 mAh g –1 ) of their initial capacities after increasing the specific current from 20 to 200 mA g –1 , while the LVO/rGO-10 wt % sample retained only 48% (107 mAh g –1 ) of its initial capacity under the same cycling conditions. In addition, the cation-assembled LVO/rGO electrodes exhibited enhanced electrochemical stability compared to electrodes prepared through physical mixing of LVO and GO nanoflakes in the same ratios as the heterostructure electrodes, further revealing the stabilizing effect of a 2D heterointerface. The cation-driven assembly approach, explored in this work using Li + cations, was found to induce and stabilize the formation of stacked 2D layers of rGO and exfoliated LVO. The reported assembly methodology can be applied for a variety of systems utilizing 2D materials with complementary properties for applications as electrodes in energy storage devices.

25 ENERGY STORAGE↗

Origin of magnetic ordering in half-Heusler RuMnGa

The half-Heusler alloy RuMnGa having valence electron count (VEC) 18 has recently been theoretically proposed to exhibit compensated ferrimagnetic (CFiM) character instead of the expected nonmagnetic ground state. On the other hand, a preliminary experimental study proposed ferromagnetic (FM) ordering. As no half-Heusler system with VEC 18 is known to exhibit magnetic ordering, we have investigated the details of crystal structure and magnetic properties of RuMnGa using a combination of experimental tools, viz., x-ray and neutron diffraction techniques, dc and ac susceptibility, isothermal magnetization, heat capacity, resistivity and neutron depolarisation measurements. Rietveld refinements of x-ray and neutron diffraction data suggest single phase nature of the compound with elemental composition RuMn 0.86 Ga 1.14 . We have shown that the system exhibits FM-type ordering owing to the inherent presence of this minor off-stoichiometry, showing very low magnetic moment. Further, the system also exhibits reentrant canonical spin-glass behavior, which is rarely observed in half-Heusler alloys. The temperature coefficient of resistivity changes its sign from negative to positive and further to negative as the temperature decreases.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Long-range and local crystal structures of the S r 1 - x C a x Ru O 3 perovskites

Here, the crystal structures of the Sr 1–x Ca x RuO 3 (0 ≤ x ≤ 1) perovskites are investigated using both long-range and local structural probes. High-resolution synchrotron powder x-ray-diffraction characterization at ambient temperature shows that the materials have orthorhombic long-range crystal structures to high precision, and we support previous work showing that Ca 2+ substitution for Sr 2+ primarily changes the tilting of rigid corner-sharing RuO 6 octahedra at their shared oxygen vertices. X-ray pair-distribution function analysis for SrRuO 3 , CaRuO 3 , and one intermediate composition show them to display monoclinic symmetry at the local level; when averaged over different domain orientations this yields orthorhombic symmetry in the long range, and no long-range or local phase transitions are observed between 80 and 300 K for materials with intermediate compositions. High-resolution transmission electron microscopy shows that the Sr/Ca distribution is random at the nanoscale. Lastly, we plot magnetic characteristics such as the ferromagnetic T c , Curie-Weiss theta, effective moment, and ambient temperature susceptibility vs the octahedral tilt and unit-cell volume.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The Reactivity of Polyethylene Microplastics in Water under Low Oxygen Conditions Using Radiation Chemistry

Polyethylene (PE) is an intensely utilized polymer, which has consequently led to it becoming a common environmental contaminant. PE and other plastic waste are known to be highly persistent in surface waters; however, chemical and physical changes do take place over time, dependent mostly on highly variable natural conditions, such as oxygen (O2) availability. Gamma radiation was used to generate reactive oxygen species, namely hydroxyl radicals, in initially aerated aqueous solutions to simulate the natural weathering of microplastics in waters where there are fluctuations and often depletions in dissolved O2. The headspace of the irradiated PE-containing solutions was probed for the formation of degradation products using solid-phase microextraction (SPME) fibers in combination with gas chromatography mass spectrometry (GCMS). The major species detected were n-dodecane, with trace levels of tridecane, 2-dodecanone, and hexadecane, which were believed to be predominately adsorbed in the PE microplastics in excess of their aqueous solubility limits. Surface characterization by Raman spectroscopy and light and dark field microscopy indicated no change in the chemical composition of the irradiated PE microplastics under low O2 to anaerobic conditions. However, morphological changes were observed, indicating radical combination reactions.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗

Enhanced Hanford High-Fluoride Waste Glass Property Data Development: Phase 1

This study focused on investigating the effects of fluorine concentration on simulated high-level waste glass properties to eventually establish a fluorine limit (as a single-component or multiple-component constraint) for glass formulations for high-fluoride Hanford wastes. This is a first step to provide data to understand the impacts of changing flowsheets on the mission duration and extent. A test matrix of 20 high-fluoride glasses was generated, and the chemical compositions were measured. The following properties were measured and tested against current model predictions: crystal formation after centerline canister cooling, crystallinity as a function of temperature, density, viscosity, electrical conductivity, toxic leaching characteristics using the toxicity characteristic leach profile (TCLP), product consistency using the product consistency test (PCT), and SO 3 solubility. Overall, current models failed to adequately predict most of the properties, possibly due to differences in compositional space used to generate the models and the current test matrix. Additional work is needed to more accurately assess the impacts of high-fluoride wastes on Hanford processing, including additional data collection over a broader composition region and model development for the key models of interest such as PCT and TCLP.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Qualitative Headspace GCMS Analysis of Lunar Regolith and Volatile Simulant Mixtures

Introduction: Future Artemis missions aim to return the volatile-bearing samples collected near lunar polar craters. We, as advanced curation scientists, are responsible for developing techniques and methodologies for preserving the integrity of returned samples and the science value those samples contain. The extent to which that preservation is possible, and the trade-offs preservation requires (e.g. monetary costs, sample volume limitations) all must be considered. Even less-than pristine volatile-bearing samples will be of tremendous value to the scientific community seeking to unravel the history of lunar surface volatiles and, more broadly, volatiles in the solar system. A sample collected on the lunar surface will experience at least five distinctive periods during which any changes here referred to as “alteration” will certainly occur at some scale: collection on the lunar surface; transportation back to Earth; long-term storage; curatorial processing; and allocation/distribution. The Planetary Exploration and Astromaterials Research Lab (PEARL) seeks to understand temperature and pressure effects on returned volatile samples by working with high-fidelity volatile-containing regolith simulants, setting the foundation for the future of cold curation. This abstract is focused on gas-surface interactions between LCROSS volatiles and readily available lunar regolith simulants. Experiments involved analyzing differences in headspace gas composition for various combinations of volatile and regolith simulants using gas chromatography/mass spectrometry (GC/MS). Experimental Procedure: The volatile simulants were chosen based on the molecules detected during the LCROSS mission.1 Stock solutions of condensed lunar volatile analytes were: methanol, 7 N ammonia in methanol, and 0.4% hydrogen sulfide in water. The regolith simulants used were primarily JSC-1A and NU-LHT-4M. Additional regolith simulant control studies were conducted with <150 μm sieved sand and KBr. A nested vial sample preparation approach separated the liquid stock solutions from the regolith, eliminating potential matrix effects between liquid and solid phases. Fifteen microliter aliquots of liquid volatile simulants were added to a 2 mL liquid GC vial and capped in atmosphere. An 18G needle punctured the 2 mL GC vial immediately before being transferred and sealed in a 20 mL GC vial containing 0-0.3 g of regolith simulant, see Figure 1. Separating the analytes ensures any changes observed in the total headspace gases is a result of gas-surface and/or gas-gas interactions. Equipment and Method: Initial GC/MS method development for the separation and identification of relevant headspace gases can be found in Amick, et al. 2023.2 The only hardware change is a different column: a TG-1701MS 30 m × 0.25 mm × 1.00 μm column. The vials were sampled at 10°C, room temperature (~25°C) and 50°C. Low temperature samples were kept in a chilled autosampler stage for at least 1 hour prior to sampling. High temperature samples were agitated at 50°C for 5 minutes immediately prior to injection onto the column. Headspace chromatograms were collected for each combination of temperature, regolith, and volatile simulant, including controls without one or both types of analytes, in triplicate. The chromatogram elution window for each analyte or significant atmospheric gas was identified using the peak mass spectrum cross-referenced with Figure 1.Picture of the nested vial set-up. a NIST MS library search. Each analyte peak was integrated after filtering the mass spectrum trace for the parent or most unique mass-to-charge ratio. For example, the mass-to-charge ratio used to identify, filter for, and integrate the carbon dioxide peak was centered around 44 m/z. Results: Figure 2 shows the integrated peak area for hydrogen sulfide in all combinations of regolith simulants, temperatures, and the addition of ammonia in methanol solution. Multiple repeat experiments with H2S and regolith simulants have confirmed hydrogen sulfide is removed from the headspace within 1 hour when exposed to JSC-1A, NU-LHT-4M and sand (not pictured). The consumption of H2S by lunar regolith simulants at different temperatures indicates surface chemistry will be an integral component in sample integrity and preservation. It is important to note that while the effect of surface chemistry on gaseous hydrogen sulfide is intriguing, further investigation into more chemically accurate regolith simulants is necessary and ongoing. The sulfur in hydrogen sulfide is in its most reduced state while off-the-shelf, terrestrially sourced JSC-1A and NU-LHT-4M are more oxidized than most lunar materials,3which likely leads to different oxidation-reduction reactions than would be expected in lunar regolith. Figure 3 shows the integrated peak area of carbon dioxide for each sample combination that contained ammonia in methanol solution. The addition of ammonia to the GC vials results in a consistent and reproducible decrease in carbon dioxide gas, even at 50°C. The effect became more pronounced when JSC-1A or NU-LHT-4M were present. This set of experiments demonstrated that the sample composition will affect the chemical and physical state of each component present. Future spectroscopic and microscopy experiments will be geared towards identifying the cause for the CO2(g) concentration decrease and the consumption of hydrogen sulfide. As cold and volatile curation scientists, this information provides necessary insight on how to appropriately handle and analyze volatile bearing returned samples, as well as predict the effect chemical composition has on the various sample phases we will analyze upon return to Earth. Unlike traditional curation of geologic materials, the molecules in a sample cannot be identified or processed using the naked eye or even an optical microscope. Volatile curation will require a combination of analytical techniques, including but not limited to highly sensitive gas and solid/condensed phase spectroscopy. This set of experiments has demonstrated the need for more detailed studies of volatile mixtures with mineralogically and geochemically analogous lunar regolith simulants to prepare for the curation of volatile-rich lunar samples from the south polar region of the Moon. References: [1] Colaprete, A., et al. (2010) Science, 330, (463-468). [2] Amick, C. L., et al.(2023) Houston, Texas, [3] Heiken, G. H., et al.(1991) (778-778)

Cecilia L Amick↗

Using methodical compositional tuning to optimize Co x Tb 1− x structural and magnetic properties

The Co-rich end of the Co–Tb binary phase diagram (Co x Tb 1−x , x = 0.66–0.82) has been investigated to understand the phases which form in the bulk and how they interact to yield magnetic behavior which has been reported to be ideal for use in spintronic devices. Here, this work shows that the phases and phase fractions present across this composition range follow those predicted by the binary phase diagram, and all compounds in this composition range are multiphase. Magnetic measurements show similar behavior in this composition range to related thin film work, and we attribute the observed behavior to the respective binary phases present in each compound. Ideal magnetic behavior of minimized magnetic saturation and maximized coercivity is observed in the range of x= 0.78 − 0.80 related to the majority phase Co 7 Tb 2 in these two compounds. High pressure magnetic measurements show magnetic saturation and coercivity at 300 K change little with respect to external pressure. The extension of the synthesis of these binaries into the bulk allows for specific binary phases to be targeted and analyzed for consideration in future devices.

Crystal structure↗

Systems and Methods of Laser Texturing of Material Surfaces and Their Applications

The surface of a material is textured and by exposing the surface to pulses from an ultrafast laser. The laser treatment causes pillars to form on the treated surface. These pillars provide for greater light absorption. Texturing and crystallization can be carried out as a single step process. The crystallization of the material provides for higher electric conductivity and changes in optical and electronic properties of the material. The method may be performed in vacuum or a gaseous environment. The gaseous environment may aid in texturing and/or modifying physical and chemical properties of the surfaces. This method may be used on various material surfaces, such as semiconductors, metals and their alloys, ceramics, polymers, glasses, composites, as well as crystalline, nanocrystalline, polycrystalline, microcrystalline, and amorphous phases.

Gupta, Mool C.↗

Research Developments in Nondestructive Evaluation and Structural Health Monitoring for the Sustainment of Composite Aerospace Structures at NASA

The use of composite materials continues to increase in the aerospace community due to the potential benefits of reduced weight, increased strength, and manufacturability. Ongoing work at NASA involves the use of the large-scale composite structures for spacecraft (payload shrouds, cryotanks, crew modules, etc). NASA is also working to enable both the use and sustainment of composites in commercial aircraft structures. One key to the sustainment of these large composite structures is the rapid, in-situ characterization of a wide range of potential defects that may occur during the vehicle's life. Additionally, in many applications it is necessary to monitor changes in these materials over their lifetime. Quantitative characterization through Nondestructive Evaluation (NDE) of defects such as reduced bond strength, microcracking, and delamination damage due to impact, are of particular interest. This paper will present an overview of NASA's applications of NDE technologies being developed for the characterization and sustainment of advanced aerospace composites. The approaches presented include investigation of conventional, guided wave, and phase sensitive ultrasonic methods and infrared thermography techniques for NDE. Finally, the use of simulation tools for optimizing and validating these techniques will also be discussed.

Cramer, K. Elliott↗

Decoding Li + /Na + Exchange Route Toward High-Performance Mn-Based Layered Cathodes for Li-Ion Batteries

Li + /Na + exchange has been extensively explored as an effective method to prepare high-performance Mn-based layered cathodes for Li-ion batteries, since the first report in 1996 by P. G. Bruce (Nature, 1996. 381, 499–500). Understanding the detailed structural changes during the ion-exchange process is crucial to implement the synthetic control of high-performance layered Mn-based cathodes, but less studied. Herein, in situ synchrotron X-ray diffraction, density functional theory calculations, and electrochemical tests are combined to conduct the systemic studies into the structural changes during the ion-exchange process of an Mn-only layered cathode O3-type Li 0.67 [Li 0.22 Mn 0.78 ]O 2 (LLMO) from the corresponding counterpart P3-type Na 0.67 [Li 0.22 Mn 0.78 ]O 2 (NLMO). The temperature-resolved observations combined with theoretical calculations reveal that the Li + /Na + exchange is favorable thermodynamically and composited with two tandem topotactic phase transitions: 1) from NLMO to a layered intermediate through ≈60% of Li + /Na + exchange. 2) then to the final layered product LLMO through further Li insertion. Moreover, the intermediate-dominate composite is obtained by slowing down the exchange kinetics below room temperature, showing better electrochemical performance than LLMO obtained by the traditional molten-salt method. Finally, the findings provide guides for the synthetic control of high-performance Mn-based cathodes under mild conditions.

25 ENERGY STORAGE↗

Tailoring the Electronic Structures and Spectral Properties of ZnO with Irradiation Defects Generated Under Intense Electronic Excitation: A Combined Experimental and DFT Approach

Here, the relationship between the composition of the internal defect states, spectral properties, and correlated electronic structures of wurtzite zinc oxide (ZnO) crystals under 645 MeV Xe 35+ irradiation is systematically investigated, employing experimental characterizations combined with first-principle calculations. Based on the ion irradiation-induced thermal expansion and relaxation processes, the high concentration of vacancy/interstitial defects produced from the transient disordered phase in molten track states trigger photoelectric changes, as follows: i) the generation of internal defect states effectively reduces the intrinsic bandgap (3.25 eV → 2.66 eV); ii) a large number of defective active sites inhibits the recombination between electron–hole pairs, causing dark conductance and photoconductance to increase with increasing damage levels until optimal fluence is achieved. Based on the density functional theory (DFT) with the GGA + U (GGA = generalized gradient approximation) method, the defective models associated with the different electronic structures, density of states, formation energy, and the nature of the chemical bonding are established. The narrowing of the bandgap observed experimentally and the enhancement of carrier concentration originating from the internal electron defect states are qualitatively verified, therefore laying the foundation for designing future nanoscale photoelectronic devices and microelectronics applications.

36 MATERIALS SCIENCE↗