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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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Multiscale Modeling of Nanoparticle Precipitation in Oxide Dispersion-Strengthened Steels Produced by Laser Powder Bed Fusion

Laser Powder Bed Fusion (LPBF) enables the efficient production of near-net-shape oxide dispersion-strengthened (ODS) alloys, which possess superior mechanical properties due to oxide nanoparticles (e.g., yttrium oxide, Y-O, and yttrium-titanium oxide, Y-Ti-O) embedded in the alloy matrix. To better understand the precipitation mechanisms of the oxide nanoparticles and predict their size distribution under LPBF conditions, we developed an innovative physics-based multiscale modeling strategy that incorporates multiple computational approaches. These include a finite volume method model (Flow3D) to analyze the temperature field and cooling rate of the melt pool during the LPBF process, a density functional theory model to calculate the binding energy of Y-O particles and the temperature-dependent diffusivities of Y and O in molten 316L stainless steel (SS), and a cluster dynamics model to evaluate the kinetic evolution and size distribution of Y-O nanoparticles in as-fabricated 316L SS ODS alloys. The model-predicted particle sizes exhibit good agreement with experimental measurements across various LPBF process parameters, i.e., laser power (110–220 W) and scanning speed (150–900 mm/s), demonstrating the reliability and predictive power of the modeling approach. The multiscale approach can be used to guide the future design of experimental process parameters to control oxide nanoparticle characteristics in LPBF-manufactured ODS alloys. Additionally, our approach introduces a novel strategy for understanding and modeling the thermodynamics and kinetics of precipitation in high-temperature systems, particularly molten alloys.

Wang, Zhengming (ORCID:0000000241627112)↗

Applications of automatic differentiation in computational fluid dynamics

Automatic differentiation (AD) is a powerful computational method that provides for computing exact sensitivity derivatives (SD) from existing computer programs for multidisciplinary design optimization (MDO) or in sensitivity analysis. A pre-compiler AD tool for FORTRAN programs called ADIFOR has been developed. The ADIFOR tool has been easily and quickly applied by NASA Langley researchers to assess the feasibility and computational impact of AD in MDO with several different FORTRAN programs. These include a state-of-the-art three dimensional multigrid Navier-Stokes flow solver for wings or aircraft configurations in transonic turbulent flow. With ADIFOR the user specifies sets of independent and dependent variables with an existing computer code. ADIFOR then traces the dependency path throughout the code, applies the chain rule to formulate derivative expressions, and generates new code to compute the required SD matrix. The resulting codes have been verified to compute exact non-geometric and geometric SD for a variety of cases. in less time than is required to compute the SD matrix using centered divided differences.

Green, Lawrence L.↗

Multi-Axis Thrust Measurements of the EO-1 Pulsed Plasma Thruster

Pulsed plasma thrusters are low thrust propulsive devices which have a high specific impulse at low power. A pulsed plasma thruster is currently scheduled to fly as an experiment on NASA's Earth Observing-1 satellite mission. The pulsed plasma thruster will be used to replace one of the reaction wheels. As part of the qualification testing of the thruster it is necessary to determine the nominal thrust as a function of charge energy. These data will be used to determine control algorithms. Testing was first completed on a breadboard pulsed plasma thruster to determine nominal or primary axis thrust and associated propellant mass consumption as a function of energy and then later to determine if any significant off-axis thrust component existed. On conclusion that there was a significant off-axis thrust component with the bread-board in the direction of the anode electrode, the test matrix was expanded on the flight hardware to include thrust measurements along all three orthogonal axes. Similar off-axis components were found with the flight unit.

Arrington, Lynn A.↗

Quantum embedding study of strain- and electric-field-induced Stark effects on the NV - center in diamond

The NV - color center in diamond has been demonstrated as a powerful nanosensor for quantum metrology due to the sensitivity of its optical and spin properties to external electric, magnetic, and strain fields. In view of these applications, we use quantum embedding to derive a many-body description of strain- and electric-field-induced Stark effects on the NV - center. Here, we quantify how strain longitudinal to the axis of NV - shifts the excited states in energy, while strain with a component transverse to the NV - axis splits the degeneracies of the 3 E and 1 E states. The largest effects are for the optically relevant 3 E manifold, which splits into E x and E y with transverse strain. From these responses we extract strain susceptibilities for the E x/y states within the quasilinear regime. Additionally, we study the many-body dipole matrix elements of the NV - and find a permanent dipole 1.6 D at zero strain, which is somewhat smaller than that obtained from recent density functional theory calculations. We also determine the transition dipole between the E x and E y and how it evolves with strain.

47 OTHER INSTRUMENTATION↗

0D-1D Hybrid Silicon Nanocomposite as Lithium-Ion Batteries Anodes

Lithium ion batteries (LIBs) are the enabling technology for many of the societal changes that are expected to happen in the following years. Among all the challenges for which LIBs are the key, vehicle electrification is one of the most crucial. Current battery materials cannot provide the required power densities for such applications and therefore, it makes necessary to develop new materials. Silicon is one of the proposed as next generation battery materials, but still there are challenges to overcome. Poor capacity retention is one of those drawbacks, and because it is tightly related with its high capacity, it is a problem rather difficult to address with common and scalable fabrication processes. Here we show that combining 0D and 1D silicon nanostructures, high capacity and stability can be achieved even using standard electrode fabrication processes. Capacities as high as 1200 mAh/g for more than 500 cycles at high current densities (2 A/g) were achieved with the produced hybrid 0D/1D electrodes. In this research, it was shown that while 0D nanostructures provide good strain relaxation capabilities, 1D nanomaterials contribute with enhanced cohesion and conductive matrix integrity.

0D↗

Probability of Initiation in Neutron Transport

We discuss the numerical solution of the nonlinear integro-differential equation for the probability of a divergent neutron chain in a stationary system (i.e., the probability of initiation (POI)). We follow the development described in Bell’s classic paper on the stochastic theory of neutron transport. As noted by Bell, the linearized form of this equation resembles the linear adjoint neutron transport equation. A matrix formalism for the discretized steady state (or forward) neutron equation in slab geometry is first developed and is then used to derive the discrete adjoint equation. A main advantage of this discrete development is that the resulting discrete adjoint equation does not depend upon how the multigroup cross sections for the forward problem are obtained. That is, we derive the discrete adjoint directly from the discrete forward equations rather than discretizing directly the adjoint equation. This also guarantees that the discrete adjoint operator is consistent with the inner product used to define the adjoint operator. We discuss three approaches for the numerical solution of the POI equations, and present numerical results on several test problems. The three solution methods are a simple fixed-point iteration, a second approach that is akin to a nonlinear Power iteration, and a third approach which uses a Newton-Krylov nonlinear solver. We also give sufficient conditions to guarantee the existence and uniqueness of nontrivial solutions to our discrete POI equations when the discrete system is supercritical, and that only the trivial solution exists when the discrete system is subcritical. Our approach is modeled after the analysis presented for the continuous POI equations by Mokhtar-Kharroubi and Jarmouni-Idrissi, and by Pazy and Rabinowitz.

42 ENGINEERING↗

OpenSHMEM Implementation of HPCG Benchmark

We describe the effort to implement the HPCG benchmark using OpenSHMEM and MPI one-sided communication. Unlike the High Performance LINPACK (HPL) benchmark that places em- phasis on large dense matrix computations, the HPCG benchmark is dominated by sparse operations such as sparse matrix-vector product, sparse matrix triangular solve, and long vector operations. The MPI one-sided implementation is developed using the one-sided OpenSHMEM implementation. Pre- liminary results comparing the original MPI, OpenSHMEM, and MPI one-sided implementations on an SGI cluster, Cray XK7 and Cray XC30 are presented. The results suggest the MPI, OpenSHMEM, and MPI one-sided implementations all obtain similar overall performance but the MPI one-sided im- plementation seems to slightly increase the run time for multigrid preconditioning in HPCG on the Cray XK7 and Cray XC30.

OpenSHMEM HPCG↗

OpenSHMEM Implementation of HPCG Benchmark, In: OpenSHMEM 2016: OpenSHMEM and Related Technologies. Enhancing OpenSHMEM for Hybrid Environments

We describe the effort to implement the HPCG benchmark using OpenSHMEM and MPI one-sided communication. Unlike the High Performance LINPACK (HPL) benchmark that places emphasis on large dense matrix computations, the HPCG benchmark is dominated by sparse operations such as sparse matrix-vector product, sparse matrix triangular solve, and long vector operations. The MPI one-sided implementation is developed using the one-sided OpenSHMEM implementation. Preliminary results comparing the original MPI, OpenSHMEM, and MPI one-sided implementations on an SGI cluster, Cray XK7 and Cray XC30 are presented. The results suggest the MPI, OpenSHMEM, and MPI one-sided implementations all obtain similar overall performance but the MPI one-sided implementation seems to slightly increase the run time for multigrid preconditioning in HPCG on the Cray XK7 and Cray XC30.

Computer Science↗

Hillock formation in co-deposited thin films of immiscible metal alloy systems

Hillocks are protruding sections of a surface that can influence the electronic and mechanical properties of a thin film. In monolithic films, these hillocks are formed due to thermally induced stress gradients during deposition. In this study, the surface morphology of co-sputtered immiscible Cu-X (X is a body centered cubic (BCC) group V or VI metal) thin films is characterized to elucidate the conditions that lead to hillock formation. Cu-Ta and Cu-Mo-Ag films were co-deposited with physical vapor deposition (PVD) magnetron sputtering at 25, 400, 600, and 800°C. A significant number of homogeneously distributed surface hillocks were observed only in the 600 and 800°C films. High-angle annular dark field (HAADF) cross-sectional imaging revealed significant Cu agglomerations underneath the protruding features. For the Cu-Ta films, the Cu was enveloped in a Cu-Ta nanocrystalline matrix. For Cu-Mo-Ag, the Cu was surrounded by Mo-Ag concentration modulations. While thermal stress gradients arise during deposition of immiscible metal films, biaxial stress calculations and literature cases reveal that they are not solely responsible for hillock formation. The observed morphologies align with a surface diffusion kinetic model that evaluates diffusion length of adatoms during deposition as a function of deposition temperature. Finally, this indicates a phase separation driving force paired with the constituent elements’ dissimilar mobilities at elevated deposition temperatures contribute to the presence of hillocks.

36 MATERIALS SCIENCE↗

ACCURATE CHARACTERIZATION OF HIGH-DEGREE MODES USING MDI OBSERVATIONS

We present the first accurate characterization of high-degree modes, derived using the best Michelson Doppler Imager (MDI) full-disk full-resolution data set available. A 90 day long time series of full-disk 2 arcsec pixel{sup -1} resolution Dopplergrams was acquired in 2001, thanks to the high rate telemetry provided by the Deep Space Network. These Dopplergrams were spatially decomposed using our best estimate of the image scale and the known components of MDI's image distortion. A multi-taper power spectrum estimator was used to generate power spectra for all degrees and all azimuthal orders, up to l = 1000. We used a large number of tapers to reduce the realization noise, since at high degrees the individual modes blend into ridges and thus there is no reason to preserve a high spectral resolution. These power spectra were fitted for all degrees and all azimuthal orders, between l = 100 and l = 1000, and for all the orders with substantial amplitude. This fitting generated in excess of 5.2 Multiplication-Sign 10{sup 6} individual estimates of ridge frequencies, line widths, amplitudes, and asymmetries (singlets), corresponding to some 5700 multiplets (l, n). Fitting at high degrees generates ridge characteristics, characteristics that do not correspond to the underlying mode characteristics. We used a sophisticated forward modeling to recover the best possible estimate of the underlying mode characteristics (mode frequencies, as well as line widths, amplitudes, and asymmetries). We describe in detail this modeling and its validation. The modeling has been extensively reviewed and refined, by including an iterative process to improve its input parameters to better match the observations. Also, the contribution of the leakage matrix on the accuracy of the procedure has been carefully assessed. We present the derived set of corrected mode characteristics, which includes not only frequencies, but line widths, asymmetries, and amplitudes. We present and discuss their uncertainties and the precision of the ridge-to-mode correction schemes, through a detailed assessment of the sensitivity of the model to its input set. The precision of the ridge-to-mode correction is indicative of any possible residual systematic biases in the inferred mode characteristics. In our conclusions, we address how to further improve these estimates, and the implications for other data sets, like GONG+ and HMI.

79 ASTRONOMY AND ASTROPHYSICS↗

Ultralight Door Design, Development and Demonstration Project (Final Scientific Report)

The project objectives associated with the Ultralight Door Project were to develop a lightweight driver's side door, 42.5% lighter than a current model year high-volume baseline door, at an incremental cost not to exceed $ \$ $ 5 per pound saved, while maintaining equivalent functionality, safety, corrosion, durability and sound transmission performance of the baseline vehicle. The project approach included the selection of a door architecture, development of a key performance target matrix and incremental cost model. Several unique door structures were developed and evaluated using computer-aided engineering (CAE) and cost modeling tools. The aluminum-intensive door structure was the only design capable of meeting both the performance and cost criteria objectives. The door module, glass, interior trim, latch and electrical subsystems were functionally integrated with the aluminum door structure, enabling additional mass reduction beyond material substitution. The lightweight door design was prototyped, integrated with baseline vehicles and tested to validate equivalent functionality and performance. The project results demonstrate a mass reduction of 15.2 kg (40%) at an incremental cost of $ \$ $2.81 per pound saved, while maintaining functionality and performance of the baseline door. The environmental benefit associated with the Ultralight Door enables a 6g CO 2 eq. per kilometer environmental benefit, for a 4-door vehicle powered by a downsized fuel injected gasoline combustion engine. The project results were presented and published in the 2018 SAE International Conference proceedings and in the Journal of Life Cycle Assessment.

36 MATERIALS SCIENCE↗

Multiple Stream Low-Cost Recycling Method

The global composite industry generates large quantities of waste and which mostly end as landfill due to lack of meaningful end-use applications for the multiple waste streams. In a recent report by the Electric Power Research Institute (EPRI), waste generated by the wind industry could reach 370,000 tons a year of composite wind energy blades being decommissioned and scrapped. Wind energy is just one major industry utilizing composite materials. The waste generated by industry includes End-of-Life (EoL) materials and manufacturing process scrap. GreenTex Solutions has developed a unique and innovative technology to recycle the composite waste streams in a range of forms made from production waste and EoL materials. This includes manufacturing waste materials such as dry chopped fiber tow, loose fibers, shredded fibers from reinforcement fabrics, cured/semi-cured prepregs, and it also includes fully-cured composite structure waste (such as edge trims from cured parts) from manufacturing aircraft, automobiles, wind blades, boats, and composite cylinders (tanks). Current recycling methods involve recovering the structural fiber by removing the matrix resin through methods such as pyrolysis. The resulting fibers are used in injection molding or wet laid nonwoven mats and other usable forms. The GreenTex technology bypasses these intermediate steps to create the lowest possible recycling processing costs and the lowest embodied energy/CO2 emissions. The end-product from the GreenTex technology is a finished industrial composite part/application versus intermediate fibers or fabrics. The GreenTex manufacturing process enables cross-industry reuse of recycled feedstock by taking waste from multiple industries (wind energy, aerospace, marine, etc.) and recycles the waste into a product used in other industries. The initial target market application is structural flooring for intermodal shipping containers and truck bodies. One of the team’s key partners is Wabash National which produced 29,000 truck bodies in 2019. The current flooring system is comprised of solid oak “butcher board” laminated panels. Additionally, Mediterranean Shipping Containers (MSC) transports over 1.8 million twenty-foot equivalent units per year in intermodal shipping containers. The current container floor is laminated hardwood that is harvested from the rain forests of Central and South America. The project is to develop a flooring system made from recycled composites that can be qualified for both companies (Wabash and MSC). Initial prototypes validated that the recycled composites panels are lighter and thinner with much higher mechanical strength. These results suggest a typical truck trailer would have 20% lower tare weight. The GreenTex technology is not limited to flooring and is widely applicable to other transportation elements such as walls, roof elements, cab areas and related structural components. Under this project different composite waste streams were evaluated and then combined to develop a formulation that would meet the targeted performance criteria for a flooring system. Wet compression molding was used to fabricate plaques at different tonnage using various composite waste streams. The plaques were tested for flexure and impact.

36 MATERIALS SCIENCE↗

Higher spin de Sitter Hilbert space

We propose a complete microscopic definition of the Hilbert space of minimal higher spin de Sitter quantum gravity and its Hartle-Hawking vacuum state. The fundamental degrees of freedom are 2N bosonic fields living on the future conformal boundary, where N is proportional to the de Sitter horizon entropy. The vacuum state is normalizable. The model agrees in perturbation theory with expectations from a previously proposed dS-CFT description in terms of a fermionic Sp(N) model, but it goes beyond this, both in its conceptual scope and in its computational power. In particular it resolves the apparent pathologies affecting the Sp(N) model, and it provides an exact formula for late time vacuum correlation functions. We illustrate this by computing probabilities for arbitrarily large field excursions, and by giving fully explicit examples of vacuum 3- and 4-point functions. We discuss bulk reconstruction and show the perturbative bulk QFT canonical commutations relations can be reproduced from the fundamental operator algebra, but only up to a minimal error term ~e -O(N) , and only if the operators are coarse grained in such a way that the number of accessible “pixels” is less than O(N). Independent of this, we show that upon gauging the higher spin symmetry group, one is left with 2N physical degrees of freedom, and that all gauge invariant quantities can be computed by a 2N × 2N matrix model. This suggests a concrete realization of the idea of cosmological complementarity.

1/N expansion↗

Molecular Characterization of Organophosphorus Compounds in Wildfire Smoke Using 21-T Fourier Transform-Ion Cyclotron Resonance Mass Spectrometry

Here, we present a detailed molecular characterization of organophosphorus compounds in ambient organic aerosol influenced by wildfire smoke. Biomass burning organic aerosol (BBOA) is an important source of phosphorus (P) to surface waters, where even a small imbalance in the P flux can lead to substantial effects on water quality, such as eutrophication, algal blooms, and oxygen depletion. We aimed to exploit the ultrahigh resolving power, mass accuracy, and sensitivity of Fourier transform-ion cyclotron resonance mass spectrometry (FT-ICR MS) to explore the molecular composition of an ambient BBOA sample collected downwind of Pacific Northwest wildfires. The 21-T FT-ICR MS yielded 10533 distinct formulae, which included molecular species comprising C, H, O, and P with or without N, i.e., organophosphorus compounds that have long been quantified in wildfire smoke but have not yet been characterized at the molecular level. The lack of detailed molecular characterization of organophosphorus compounds in BBOA is primarily due to their inherently low concentrations in aerosols and poor ionization efficiency in complex mixtures. We demonstrate that the exceptional sensitivity of the 21-T FT-ICR MS allows qualitative analysis of a previously uncharacterized fraction of BBOA without its selective concentration from the organic matrix, exemplifying the need for ultrahigh-resolution tools for a more detailed and accurate molecular depiction of such complex mixtures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Simulating cosmologies beyond ΛCDM with PINOCCHIO

We present a method that extends the capabilities of the PINpointing Orbit-Crossing Collapsed HIerarchical Objects (PINOCCHIO) code, allowing it to generate accurate dark matter halo mock catalogues in cosmological models where the linear growth factor and the growth rate depend on scale. Such cosmologies comprise, among others, models with massive neutrinos and some classes of modified gravity theories. We validate the code by comparing the halo properties from PINOCCHIO against N-body simulations, focusing on cosmologies with massive neutrinos: νΛCDM. We analyse the halo mass function, halo two-point correlation function and halo power spectrum, showing that PINOCCHIO reproduces the results from simulations with the same level of precision as the original code (∼ 5–10%). We demonstrate that the abundance of halos in cosmologies with massless and massive neutrinos from PINOCCHIO matches very well the outcome of simulations, and point out that PINOCCHIO can reproduce the Ω{sub ν}–σ{sub 8} degeneracy that affects the halo mass function. We finally show that the clustering properties of the halos from PINOCCHIO matches accurately those from simulations both in real and redshift-space, in the latter case up to k = 0.3 h Mpc{sup −1}. We emphasize that the computational time required by PINOCCHIO to generate mock halo catalogues is orders of magnitude lower than the one needed for N-body simulations. This makes this tool ideal for applications like covariance matrix studies within the standard ΛCDM model but also in cosmologies with massive neutrinos or some modified gravity theories.

79 ASTRONOMY AND ASTROPHYSICS↗

Application of powder densification models to the consolidation processing of composites

Unidirectional fiber reinforced metal matrix composite tapes (containing a single layer of parallel fibers) can now be produced by plasma deposition. These tapes can be stacked and subjected to a thermomechanical treatment that results in a fully dense near net shape component. The mechanisms by which this consolidation step occurs are explored, and models to predict the effect of different thermomechanical conditions (during consolidation) upon the kinetics of densification are developed. The approach is based upon a methodology developed by Ashby and others for the simpler problem of HIP of spherical powders. The complex problem is devided into six, much simpler, subproblems, and then their predicted contributions are added to densification. The initial problem decomposition is to treat the two extreme geometries encountered (contact deformation occurring between foils and shrinkage of isolated, internal pores). Deformation of these two geometries is modelled for plastic, power law creep and diffusional flow. The results are reported in the form of a densification map.

Wadley, H. N. G.↗

Exploration of the Trade Space Between Unmanned Aircraft Systems Descent Maneuver Performance and Sense-and-Avoid System Performance Requirements

A need exists to safely integrate Unmanned Aircraft Systems (UAS) into the United States' National Airspace System. Replacing manned aircraft's see-and-avoid capability in the absence of an onboard pilot is one of the key challenges associated with safe integration. Sense-and-avoid (SAA) systems will have to achieve yet-to-be-determined required separation distances for a wide range of encounters. They will also need to account for the maneuver performance of the UAS they are paired with. The work described in this paper is aimed at developing an understanding of the trade space between UAS maneuver performance and SAA system performance requirements, focusing on a descent avoidance maneuver. An assessment of current manned and unmanned aircraft performance was used to establish potential UAS performance test matrix bounds. Then, near-term UAS integration work was used to narrow down the scope. A simulator was developed with sufficient fidelity to assess SAA system performance requirements. The simulator generates closest-point-of-approach (CPA) data from the wide range of UAS performance models maneuvering against a single intruder with various encounter geometries. Initial attempts to model the results made it clear that developing maneuver performance groups is required. Discussion of the performance groups developed and how to know in which group an aircraft belongs for a given flight condition and encounter is included. The groups are airplane, flight condition, and encounter specific, rather than airplane-only specific. Results and methodology for developing UAS maneuver performance requirements are presented for a descent avoidance maneuver. Results for the descent maneuver indicate that a minimum specific excess power magnitude can assure a minimum CPA for a given time-to-go prediction. However, smaller amounts of specific excess power may achieve or exceed the same CPA if the UAS has sufficient speed to trade for altitude. The results of this study will support UAS maneuver performance requirements development for integrating UAS in the NAS. The methods described are being used to help RTCA Special Committee 228 develop requirements.

Jack, Devin P.↗

Modeling of Time-Dependent Strength Degradation of SiC/SiC Ceramic Matrix Composites via MAC/GMC Computer Code

Silicon carbide fiber reinforced silicon carbide (SiC/SiC) ceramic matrix composites (CMCs) display time-dependent strength degradation at intermediate temperatures (600 to 900 degrees Centigrade). This is generally believed to be an oxidation induced phenomenon. The understanding of the effect of temperature with environment (oxidation) is key towards development of SiC/SiC CMCs with a reliable load carrying capacity. Various theories have been proposed to explain the strength degradation. One suggests that the boron nitride (BN) coating deposited on the fibers oxidizes causing fusion of fibers. Another theory proposes that the SiC fibers are oxidized forming a silica scale leading to premature fiber failure. A more recent theory suggests that SiC fiber strength is intrinsically time-dependent due to slow crack growth of flaws in the fibers. An empirical model, termed as a "fiber classic model," which is based on a standard slow crack growth type power-law, has been implemented within NASA's micromechanics-based MAC/GMC computer code as a user routine. Model parameters for this "classic model" were calibrated from stress-rupture data of Hi-Nicalon (TM) monofilaments using the maximum likelihood estimation (MLE) technique. This new capability in the MAC/GMC computer code was then used to predict the stress-rupture behavior of Hi-Nicalon (TM) tows as well as 2-D SiC/SiC composites reinforced with Hi-Nicalon (TM) fibers. Results demonstrate that the MAC/GMC with this new capability successfully predicts the time-to-failure vs. applied stress within the intermediate temperature range at various scales as well as laminated composites in an oxidizing environment.

Environmental degradation↗

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