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At least 613 records · Page 34

All sources NASA NTRS DOE OSTI

DOE OSTI2023

Multiscale characterization of an additively manufactured property graded Ni-base alloy for molten-salts\supercritical-CO 2 heat exchangers

The sequential optimization of strength and corrosion resistance in conventional alloy design procedures often results in a tradeoff between environmental degradation and optimal mechanical properties. A concurrent optimization of these two material properties is essential to efficiently develop high temperature alloys that can withstand harsh environments increasingly required for carbon–neutral energy technologies. In this work, we demonstrate the feasibility of directed energy deposition (DED) to manufacture a dual-corrosion resistant Ni-based alloy (Hastelloy N and Haynes 282), that meets the high temperature operation requirements of a molten-salts\supercritical-CO 2 (sCO 2 ) heat exchanger. A combination of multiscale characterization techniques and computational thermodynamics was employed to evaluate the cracking susceptibilities during fabrication and predict the microstructural stability of the material. Very good agreement was achieved between the observed and predicted phases and phase fractions of the as-printed material. A careful characterization of the transition zone between the two terminal alloy chemistries revealed potential precipitation strengthening (γ') on the Hastelloy N side while columnar-shaped M 23 C 6 and γ' precipitates that formed at grain boundaries (GBs) of the transition zone likely minimized the local interfacial energies. Both these mechanisms are believed to increase the interfacial stability but their performance at high temperatures requires further investigation.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Synthesis and Characterization of Mesoporous Silica Nanoparticles Loaded with Pt Catalysts

Coating the catalyst with a nanoporous layer has been demonstrated to be an effective approach to improve catalyst stability. Herein, we systematically investigate two types of core-shell mesoporous silica nanoparticles with a platinum nanocatalyst using a variety of characterization methods. One of the mesoporous particles has a unique amine ring structure in the middle of a shell (Ring-mSiO 2 /Pt-5.0/SiO 2 ), and the other one has no ring structure (mSiO 2 /Pt-5.0/SiO 2 ). Brunauer–Emmett–Teller/Barrett–Joyner–Halenda (BET/BJH) presented a similar surface area for both particles, and the pore size was 2.4 nm. Ultra-Small-Angle X-ray Scattering (USAXS)/ Small-Angle X-ray Scattering (SAXS) showed the size of mSiO 2 /Pt-5.0/SiO 2 and Ring-mSiO 2 /Pt-5.0/SiO 2 were 420 nm and 272 nm, respectively. It also showed that the ring structure was 30 nm above the silica core. Using high-resolution Transmission Electron Microscopy (TEM), it was found that the platinum nanoparticles are loaded evenly on the surface of the silica. In situ SAXS heating experiments and Thermogravimetric Analysis (TGA) indicated that the mSiO 2 /Pt-5.0/SiO 2 were more stable during the high temperature, while the Ring-mSiO 2 /Pt-5.0/SiO 2 had more change in the particle.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Enhancing Cycling Stability and Capacity Retention of NMC811 Cathodes by Reengineering Interfaces via Electrochemical Fluorination

High-capacity cathodes (LiNi 0.8 Mn 0.1 Co 0.1 O 2 ) that can boost the energy density of lithium-ion batteries are promising candidates for vehicle electrification. However, several factors specific to high energy density materials entailing electrode reactions inhibit their application. Fluorination has shown a promising ability to combat the detrimental electrochemical performances of cathode materials, however, it remains difficult to achieve the desired functionality. In this work, a novel electrochemical fluorination (ECF) that demonstrates a promising electrochemical performance enhancement via stabilization of the cathode–electrolyte-interphase (CEI) by forming conformal LiF is proposed. Besides LiF surface layer formation, ECF reduces the degree of fluorination-induced Ni/Li disordering and enhances the layered structural stability as probed by X-ray diffraction. Because of the robust CEI, ECF-NMC811 cathodes deliver 203.0 mAh g -1 first discharge capacity at the current rate of C/10, with ≈98% capacity retention up to 100 cycles. Similarly, it delivers ≈180 mAh g -1 capacity at a 1 C rate with 86.4% capacity retention up to 200 cycles with average coulombic efficiency of > 99.5%. Comprehensive characterization with a multitude of probes reveals that ECF enhances the cycling stability of the electrode without altering bulk structure and morphology.

25 ENERGY STORAGE↗

NASA NTRS1993

Characterization and durability testing of plasma-sprayed zirconia-yttria and hafnia-yttria thermal barrier coatings. Part 1: Effect of spray parameters on the performance of several lots of partially stabilized zirconia-yttria powder

Initial experiments conducted on thermal barrier coatings prepared in the newly upgraded research plasma spray facility and the burner rig test facilities are discussed. Part 1 discusses experiments which establish the spray parameters for three baseline zirconia-yttria coatings. The quality of five similar coating lots was judged primarily by their response to burner rig exposure supplemented by data from other sources such as specimen characterizations and thermal diffusivity measurements. After allowing for burner rig variability, although there appears to be an optimum density (i.e., optimum microstructure) for maximum burner rig life, the distribution tends to be rather broad about the maximum. In Part 2, new hafnia-yttria-based coatings were evaluated against both baseline and alternate zirconia-yttria coatings. The hafnia-yttria coatings and the zirconia-yttria coatings that were prepared by an alternate powder vendor were very sensitive to plasma spray parameters, in that high-quality coatings were only obtained when certain parameters were employed. The reasons for this important observation are not understood. Also not understood is that the first of two replicate specimens sprayed for Part 1 consistently performed better than the second specimen. Subsequent experiments did not display this spray order affect, possibly because a chiller was installed in the torch cooling water circuit. Also, large changes in coating density were observed after switching to a new lot of electrodes. Analyses of these findings were made possible, in part, because of the development of a sensitive density measurement technique described herein in detail. The measured thermal diffusivities did not display the expected strong relationship with porosity. This surprising result was believed to have been caused by increased microcracking of the denser coatings on the stainless steel substrates.

Miller, Robert A.↗

DOE OSTI2022

Bio‐Based Piezo‐ and Thermoresistive Photocurable Sensing Materials from Acrylated Epoxidized Soybean Oil

Abstract Bio‐based photocurable polymers are increasingly in demand as environmentally friendly materials for advanced applications. Together with functional fillers, these represent a next step for the generation of functional and active smart materials, compatible with additive manufacturing technologies. Herein, acrylated epoxidized soybean oil (AESO) mixed with different amounts of reduced graphene oxide (rGO) up to 6 wt% in order to obtain UV‐curable piezoresistive and thermoresistive materials, is reported. It is shown that the addition of rGO to AESO hinders the curing process, but always maintains double bond conversions higher than 50%. Composites are characterized by a good dispersion of micrometric filler clusters. Further, the thermal stabilities are close to 300 °C and crosslinking degrees are above 1.75 mmol cm –3 . The Young modulus of the composites decreases with the addition of the rGO fillers, in particular for the higher filler contents, and electrical conductivities up to 0.13 S m –1 are obtained for the composites with the highest rGO content. UV‐curable composites with piezoresistive and thermoresistive responses suitable for applications are thus obtained, characterized by gauge factors around 26 for deformations up to 2% and maximum thermoresistive sensitivity of S = 0.43, values similar to the values obtained for petroleum‐based materials.

Mendes‐Felipe, Cristian↗

NASA NTRS1985

High-temperature Adhesive Development and Evaluation

High-temperature adhesive systems are evaluated for short and long-term stability at temperatures ranging from 232C to 427C. The resins selected for characterization include: NASA Langley developed polyphenylquinoxaline (PPQ), and commercially available polyimides (PI). The primary method of bond testing is single lap shear. The PPQ candidates are evaluated on 6A1-4V titanium adherends with chromic acid anodize and phosphate fluoride etch surface preparations. The remaining adhesives are evaluated on 15-5 PH stainless steel with a sulfuric acid anodize surface preparation. Preliminary data indicate that the PPQ adhesives tested have stability to 3000 hours at 450F with chromic acid anodize surface preparation. Additional studies are continuing to attempt to improve the PPQ's high-performance by formulating adhesive films with a boron filler and utilizing the phosphate fluoride surface preparation on titanium. Evaluation of the polyimide candidates on stainless-steel adherends indicates that the FM-35 (American Cyanamid), PMR-15 (U.S. Polymeric/Ferro), TRW partially fluorinated polyimide and NR 150B2S6X (DuPont) adhesives show sufficient promise to justify additional testing.

Hendricks, C. L.↗

DOE OSTI2021

Phase Stability of Yttrium Titanium Oxide

This proposed study aims at elevating Idaho National Laboratory (INL)’s portfolio in nuclear material research on two major fronts: 1) expanding INL’s material characterization capabilities to provide holistic microstructural and microchemical characterization ranging from atomic scale to millimeter scale, and 2) filling the knowledge gap on the effect of microstructural evolution on material phase stability at extreme conditions resembling those inside nuclear reactors, using Yttrium-Titanium-Oxide (YTO) as a model material. Previous research indicated the kinetics of phase transition of YTO materials varies between bulk samples and powder samples, suggesting that microstructural characteristics such as defect, micro-strain, and crystallite size could play a significant role in phase transition. The effect of crystallite size on the thermodynamics of phase transition has been well documented for other ceramic materials at nanometer crystallite size, with potential impacts from surface and strain energy and defects. In this proposed study, we will perform microstructural (micro-strain, crystallite size, defects, phase) and microchemical (elemental mapping) analyses through in-situ high temperature measurements using X-ray diffraction (XRD; at millimeter scale for powder and bulk samples) and transmission electron microscopy (TEM, at nanometer scale and atomic scale for powder and thin foil samples), to provide a comprehensive view of the effect of microstructural and microchemical evolution on phase transition and phase stability of YTO materials. These findings will also establish a roadmap and provide new insights on the phase stability of other materials that are critical to nuclear energy and other renewable energy infrastructure. Besides advancing our understanding of this fundamental material science question, this project will also enable the development of state-of-the-art material characterization capabilities at INL/MFC for microstructural and microchemical analysis at high temperature conditions. The new collaboration between the High-Resolution Materials Characterization group at INL and the Electron Microscopy group at the University of Florida (UF) in this project will open the possibilities for more fruitful and synergetic cutting-edge nuclear material research in the future.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Optimized Photoemission from Organic Molecules in 2D Layered Halide Perovskites

In recent years, hybrid organic−inorganic metal halides have been at the forefront of materials research. Typically, the functional (e.g., optoelectronic) properties of hybrid halides are derived from the inorganic structural part, whereas the organic structural units can add extra advantages in terms of stability, rigidity, and processability. Here, we report the design, synthesis, and characterization of two new hybrid materials in which the outstanding photophysical properties originate from the organic structural part. The new compounds, (C 15 H 16 N) 2 CdCl 4 and ((Br)C 15 H 15 N) 2 CdCl 4 , have 2D layered Ruddlesden−Poppertype perovskite structures. These hybrids are blue-white light emitters just like their corresponding pure organic salts, but with much improved emission efficiencies. Optical spectroscopy and density functional theory (DFT) studies confirm that photoemission comes from the trans-stilbene organic cations. The photoluminescence quantum yield (PLQY) values of these new materials are among the highest known, 50.83% and 26.60% for (C 15 H 16 N) 2 CdCl 4 and ((Br)C 15 H 15 N) 2 CdCl 4 , respectively. This is up to a 5-fold increase as compared to the light emission efficiency of the precursor salt C 15 H 16 NCl (PLQY of 10.33%). Alongside their outstanding optical properties, their environmental and thermal stability allow their consideration for potential practical applications such as radiation detection. This work shows that hybrid metal halides can be compositionally and structurally engineered to have highly efficient photoemission originating from the organic components for fast scintillation applications.

Halogens↗

DOE OSTI2024

High–Energy Earth–Abundant Cathodes with Enhanced Cationic/Anionic Redox for Sustainable and Long–Lasting Na–Ion Batteries

Layered iron/manganese-based oxides are a class of promising cathode materials for sustainable batteries due to their high energy densities and earth abundance. However, the stabilization of cationic and anionic redox reactions in these cathodes during cycling at high voltage remain elusive. Here, an electrochemically/thermally stable P2-Na 0.67 Fe 0.3 Mn 0.5 Mg 0.1 Ti 0.1 O 2 cathode material with zero critical elements is designed for sodium-ion batteries (NIBs) to realize a highly reversible capacity of ≈210 mAh g –1 at 20 mA g –1 and good cycling stability with a capacity retention of 74% after 300 cycles at 200 mA g –1 , even when operated with a high charge cut-off voltage of 4.5 V versus sodium metal. Combining a suite of cutting-edge characterizations and computational modeling, it is shown that Mg/Ti co-doping leads to stabilized surface/bulk structure at high voltage and high temperature, and more importantly, enhances cationic/anionic redox reaction reversibility over extended cycles with the suppression of other undesired oxygen activities. This work fundamentally deepens the failure mechanism of Fe/Mn-based layered cathodes and highlights the importance of dopant engineering to achieve high-energy and earth-abundant cathode material for sustainable and long-lasting NIBs.

25 ENERGY STORAGE↗

DOE OSTI2021

Gamma radiation-induced defects in KCl, MgCl 2 , and ZnCl 2 salts at room temperature

Room temperature post-irradiation measurements of diffuse reflectance and electron paramagnetic resonance spectroscopies were made to characterize the long-lived radiation-induced species formed from the gamma irradiation of solid KCl, MgCl 2 , and ZnCl 2 salts up to 100 kGy. The method used showed results consistent with those reported for electron and gamma irradiation of KCl in single crystals. Thermal bleaching of irradiated KCl demonstrated accelerated disaggregation of defect clusters above 400 K, due to decomposition of Cl 3 - . The defects formed in irradiated MgCl 2 comprised a mixture of Cl 3 - , F-centers, and Mg + associated as M-centers. Further, Mg metal cluster formation was also observed at 100 kGy, in addition to accelerated destruction of F-centers above 20 kGy. Irradiated ZnCl 2 afforded the formation of Cl 2 - due to its high ionization potential and crystalline structure, which decreases recombination. The presence of aggregates in all cases indicates the high diffusion of radicals and the predominance of secondary processes at 295 K. Additionally, thermal bleaching studies showed that chloride aggregates’ stability increases with the ionization potential of the cation present. The characterization of long-lived radiolytic transients of pure salts provides important information for the understanding of complex salt mixtures under the action of gamma radiation.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Laser-Induced Trapping of Metastable Amorphous AlO x /C (2.5 < x ≤ 3.5) Nanocomposites: Implications for Use as Solid Phase Gas Generators

The synthesis of kinetically "frozen" metastable nanostructures remains elusive. This limitation has severely restricted the current paradigms in materials discovery. We overcame this challenge by phase-stabilizing unusually hyperoxidized and metastable amorphous aluminum oxide (a-AlO x ; 2.5 < x ≤ 3.5) nanostructures. Specifically, we employed laser ablation synthesis in solution (LASiS) as a one-pot nonequilibrium technique to achieve this pivotal advancement. Structural and compositional characterizations of the as-synthesized material reveal highly disordered a-AlO x nanoparticles that are remarkably stabilized by interfacial monolayers of ordered carbon atoms. Both structure and chemical composition were confirmed with disparate characterization methods at different length scales. The nanoparticles of sizes less than10 nm were stable even at elevated temperatures. Only at temperatures higher than 750 °C do the a-AlO x structures undergo a solid-solid phase transition that culminates in the formation of stable α-Al 2 O 3 while releasing excess trapped gases. In conclusion, such disruptive materials can find applications in emerging technologies seeking metastable phase-change materials for solid phase gas generators, batteries, neuromorphic computing, and energetic additives.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2018

Radiometric Stability in 16 years of AIRS Hyperspectral Infrared Data (SPIE OP-431-20)

With global warming at the rate of 10 mK/yr, it is important to at least characterize any trend in the AIRS data, which may impact the use of AIRS data for climate change research. We evaluated the stability of the AIRS v5 calibration for seven atmospheric window channels between 2002 and 2018 under tropical ocean clear conditions. Trends for the channels between 961, 1128 and 1231 cm-1 channels are typically +3 mK/yr; for 790 and 901 cm-1 the trend is 6 mK/yr, i.e. the observations are increasingly getting warmer than expected. The trends are day/night consistent. The trend for the 2508 and 2616 cm-1 channels is close to 10 mK/yr at night, but closer to 6 mK/yr during the day. On an absolute scale these trends are small, but not when viewed in the context of global warming at a 10 mK/yr rate. While the warming trends are consistent with increased scattering from the scan mirrors, which create an error in reading the Onboard Blackbody Calibration, the resulting changes in the gain are a factor of about five larger than observed changes in the gain. The effects of scattering due to scan mirror contamination are evident at extremely cold temperatures, but scattering does not produce the observed warming at warm temperatures. It is possible that much of the observed warming in the AIRS window channels is a geophysical effect related to the warming of the oceans, resulting in a shift in the diurnal cycle and skin effect correction. This requires more careful evaluation.

Manning, Evan M.↗

NASA NTRS2018

Radiometric Stability in 16 years of AIRS Hyperspectral Infrared Data (SPIE OP-431-20)

Manning, Evan M.↗

DOE OSTI2020

Controlled Dy-doping to nickel-rich cathode materials in high temperature aerosol synthesis

Layered nickel-rich materials are promising next-generation cathode materials for lithium ion batteries due to their high capacity and low cost. However, the poor thermal stability and longtime cycling performance hinders the commercial applications of high nickel materials. Doping with heteroatoms has been an effective approach for improving electrochemical performance of cathode materials. Controlling doping concentration and geometrical distribution is desired for optimal electrochemical performance, but it is challenging in traditional co-precipitation methods. In this work, controlled dysprosium (Dy) doping to NCM811 was studied in an aerosol synthesis method by controlling the precursor concentrations and heating parameters. The obtained materials were characterized by SEM, XRD, and XPS, and their electrochemical properties and thermal stability were evaluated. By controlling the doping concentration (1.5%), Dy-doped NCM811 was improved simultaneously in long-term cycling and high-rate performance. Here, the thermal-chemical stability of the Dy-doped cathode materials was examined in a microflow reactor with a mass spectrometer. The results showed that Dy-doping shifted the O 2 onset temperature to a higher temperature and reduced O 2 release by 80%, thus dramatically increasing the thermal-chemical stability and improving the fire safety of cathode materials. Since high temperature aerosol synthesis is a low-cost and scalable method, the findings in this work have broad implications for commercial synthesis of novel materials with controlled doping modification to achieve high electrochemical performance and safety in lithium ion batteries.

25 ENERGY STORAGE↗

DOE OSTI2025

Geometric Structure and Transversal Logic of Quantum Reed–Muller Codes

Designing efficient and noise-tolerant quantum computation protocols generally begins with an understanding of quantum error-correcting codes and their native logical operations. The simplest class of native operations are transversal gates, which are naturally fault-tolerant. Here, in this paper, we aim to characterize the transversal gates of quantum Reed–Muller (RM) codes by exploiting the well-studied properties of their classical counterparts. We start our work by establishing a new geometric characterization of quantum RM codes via the Boolean hypercube and its associated subcube complex. More specifically, a set of stabilizer generators for a quantum RM code can be described via transversal X and Z operators acting on subcubes of particular dimensions. This characterization leads us to define subcube operators composed of single-qubit π/2 k Z -rotations that act on subcubes of given dimensions. We first characterize the action of subcube operators on the code space: depending on the dimension of the subcube, these operators either (1) act as a logical identity on the code space, (2) implement non-trivial logic, or (3) rotate a state away from the code space. Second, and more remarkably, we uncover that the logic implemented by these operators corresponds to circuits of multi-controlled-Z gates that have an explicit and simple combinatorial description. Overall, this suite of results yields a comprehensive understanding of a class of natural transversal operators for quantum RM codes.

Reed–Muller (RM) codes↗

DOE OSTI2025

The Relative Importance of Forced and Unforced Temperature Patterns in Driving the Time Variation of Low-Cloud Feedback

Abstract Atmospheric models forced with observed sea surface temperatures (SSTs) suggest a trend toward a more-stabilizing cloud feedback in recent decades, partly due to the surface cooling trend in the eastern Pacific (EP) and the warming trend in the western Pacific (WP). Here, we show model evidence that the low-cloud feedback has contributions from both forced and unforced feedback components and that its time variation arises in large part through changes in the relative importance of the two over time, rather than through variations in forced or unforced feedbacks themselves. Initial-condition large ensembles (LEs) suggest that the SST patterns are dominated by unforced variations for 30-yr windows ending prior to the 1980s. In general, unforced SSTs are representative of an ENSO-like pattern, which corresponds to weak low-level stability in the tropics and less-stabilizing low-cloud feedback. Since the 1980s, the forced signals have become stronger, outweighing the unforced signals for the 30-yr windows ending after the 2010s. Forced SSTs are characterized by relatively uniform warming with an enhancement in the WP, corresponding to a more-stabilizing low-cloud feedback in most cases. The time-evolving SST pattern due to this increasing importance of forced signals is the dominant contributor to the recent stabilizing shift of low-cloud feedback in the LEs. Using single-forcing LEs, we further find that if only greenhouse gases evolve with time, the transition to the domination of forced signals occurs 10–20 years earlier compared to the LEs with full forcings, which can be understood through the compensating effect between aerosols and greenhouse gases.

58 GEOSCIENCES↗

DOE OSTI2023

Stabilizing the Interphase in Cobalt–Free, Ultrahigh–Nickel Cathodes for Lithium–Ion Batteries

High-nickel layered oxide cathodes, such as LiNi 1-x-y Mn x Co y O 2 (NMC) and LiNi 1-x-y Co x Al y O 2 (NCA), are at the forefront for implementation in high-energy-density lithium-ion batteries. The presence of cobalt in both cathode chemistries, however, largely deters their application due to fiscal and humanitarian issues affiliated with cobalt sourcing. Increasing the Ni content drives down the Co content, but introduces additional structural and electrochemical problems attributed to high-Ni cathodes. Herein a dually modified cobalt-free ultrahigh-nickel cathode 0.02B-LiNi 0.99 Mg 0.01 O 2 (NBM) is presented with 1 mol% Mg and 2 mol% B that exhibits a high initial 1C discharge capacity of 210 mA h g –1 with a 20% capacity retention improvement over 500 cycles when benchmarked against LiNiO 2 (LNO) in pouch full cell configurations with graphite anode. Postmortem analyses reveal the enhanced performance stems from reduced active lithium inventory loss and localized surface reactivity in the NBM cathode. Here, the stabilized cathode-electrolyte interphase subsequently reduces transition-metal dissolution and ensuing chemical crossover to the graphite anode, which prevents further catalyzed parasitic reactions that harmfully passivate the anode surface. Altogether, this study aims to highlight the importance of electrode characterization and analysis from an interphasial viewpoint and to push the ongoing research to stabilize cobalt-free ultrahigh-Ni cathodes for industrial feasibility.

25 ENERGY STORAGE↗

DOE OSTI2022

Machine Learning on a Robotic Platform for the Design of Polymer–Protein Hybrids

Polymer–protein hybrids are intriguing materials that can bolster protein stability in non-native environments, thereby enhancing their utility in diverse medicinal, commercial, and industrial applications. One stabilization strategy involves designing synthetic random copolymers with compositions attuned to the protein surface, but rational design is complicated by the vast chemical and composition space. Here, a strategy is reported to design protein-stabilizing copolymers based on active machine learning, facilitated by automated material synthesis and characterization platforms. The versatility and robustness of the approach is demonstrated by the successful identification of copolymers that preserve, or even enhance, the activity of three chemically distinct enzymes following exposure to thermal denaturing conditions. Although systematic screening results in mixed success, active learning appropriately identifies unique and effective copolymer chemistries for the stabilization of each enzyme. Overall, this work broadens the capabilities to design fit-for-purpose synthetic copolymers that promote or otherwise manipulate protein activity, with extensions toward the design of robust polymer–protein hybrid materials.

36 MATERIALS SCIENCE↗