Oxidative Electrochemical Coupling Between Bi and Mn in Rechargeable Alkaline MnO2 Cathodes
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36 MATERIALS SCIENCE↗
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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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Development, validation, and verification of multi-pass thermo-mechanical welding simulations using the open-source MOOSE framework: NeT TG4 benchmark weldment
This study develops and validates a sequentially coupled thermo-mechanical welding simulation for the three-pass 316L stainless steel NeT TG4 benchmark weldment using the open-source Multiphysics Object-Oriented Simulation Environment (MOOSE) and the Nuclear Engineering Material model Library (NEML). A diffused ellipsoidal heat source was calibrated against thermocouple data and weld macrographs to accurately model the fusion zone geometry and transient thermal fields. Material hardening is represented using the Lemaitre-Chaboche mixed isotropic-kinematic hardening model, while four annealing models - no annealing, single-stage at 1050 °C and 1300 °C, and two-stage at 800 °C/1300 °C - were implemented to assess the impact of annealing models on the accuracy of the predicted welding-induced plasticity, distortions, and residual stresses. The predictions were validated against experimental measurements and benchmarked against results from commercial software, demonstrating that thermo-mechanical MOOSE welding simulations achieve comparable accuracy with enhanced computational efficiency. This work highlights the potential of using open-source finite element frameworks like MOOSE for advanced manufacturing simulations.
Ji, Wendy [Australian Nuclear Science and Technolo↗
All-perovskite tandem solar cells with improved grain surface passivation
All-perovskite tandem solar cells hold the promise of surpassing the efficiency limits of single-junction solar cells; however, until now, the best-performing all-perovskite tandem solar cells have exhibited lower certified efficiency than have single-junction perovskite solar cells. A thick mixed Pb–Sn narrow-bandgap subcell is needed to achieve high photocurrent density in tandem solar cells, yet this is challenging owing to the short carrier diffusion length within Pb–Sn perovskites. Here we develop ammonium-cation-passivated Pb–Sn perovskites with long diffusion lengths, enabling subcells that have an absorber thickness of approximately 1.2 μm. Molecular dynamics simulations indicate that widely used phenethylammonium cations are only partially adsorbed on the surface defective sites at perovskite crystallization temperatures. The passivator adsorption is predicted to be enhanced using 4-trifluoromethyl-phenylammonium (CF3-PA), which exhibits a stronger perovskite surface-passivator interaction than does phenethylammonium. By adding a small amount of CF3-PA into the precursor solution, we increase the carrier diffusion length within Pb–Sn perovskites twofold, to over 5 μm, and increase the efficiency of Pb–Sn perovskite solar cells to over 22%. Here, we report a certified efficiency of 26.4% in all-perovskite tandem solar cells, which exceeds that of the best-performing single-junction perovskite solar cells. Encapsulated tandem devices retain more than 90% of their initial performance after 600 h of operation at the maximum power point under 1 Sun illumination in ambient conditions.
14 SOLAR ENERGY↗
A status of the activities of the NASA/MSFC pump stage technology team
The Consortium for Computational Fluid Dynamics (CFD) Application in Propulsion Technology was established to aid the transfer of CFD related advancements among academia, government agencies, and industry. The specific goals of the Consortium are to develop CFD methodologies necessary to solve propulsion problems, to validate these methodologies, and to apply these methodologies in the design process. To accomplish these goals, a team of experts in various related fields was formed, a schedule of activities necessary to meet the goals was generated, and funding for the activities was obtained from NASA. During the past year (Mar. 1991 - Mar. 1992) the team's activities have focused on preliminary code validation and on the design of an advanced impeller. Six codes were used to calculate the flow in a Rocketdyne 0.3 flow coefficient inducer, and the results were compared to L2F data available for the inducer. This activity identified shortcomings in the experimental data sets and in the analytical solutions which must be surmounted in any future team activity. The design of the advanced impeller relied heavily on CFD results to obtain an optimized geometry. The optimized geometry was analyzed using four different codes, at design and off-design conditions. Activities for the next year include the optimization of a tandem blade impeller design, benchmark of CFD codes for diffuser and volute flows, the collection of L2F data for 'state-of-the-art' impeller and inducer, and the verification of the advanced pump team impeller design in a water rig.
Garcia, R.↗
Computational Fluid Dynamics (CFD) Analysis for the Reduction of Impeller Discharge Flow Distortion
The use of Computational Fluid Dynamics (CFD) in the design and analysis of high performance rocket engine pumps has increased in recent years. This increase has been aided by the activities of the Marshall Space Flight Center (MSFC) Pump Stage Technology Team (PSTT). The team's goals include assessing the accuracy and efficiency of several methodologies and then applying the appropriate methodology(s) to understand and improve the flow inside a pump. The PSTT's objectives, team membership, and past activities are discussed in Garcia1 and Garcia2. The PSTT is one of three teams that form the NASA/MSFC CFD Consortium for Applications in Propulsion Technology (McConnaughey3). The PSTT first applied CFD in the design of the baseline consortium impeller. This impeller was designed for the Space Transportation Main Engine's (STME) fuel turbopump. The STME fuel pump was designed with three impeller stages because a two-stage design was deemed to pose a high developmental risk. The PSTT used CFD to design an impeller whose performance allowed for a two-stage STME fuel pump design. The availability of this design would have lead to a reduction in parts, weight, and cost had the STME reached production. One sample of the baseline consortium impeller was manufactured and tested in a water rig. The test data showed that the impeller performance was as predicted and that a two-stage design for the STME fuel pump was possible with minimal risk. The test data also verified another CFD predicted characteristic of the design that was not desirable. The classical 'jet-wake' pattern at the impeller discharge was strengthened by two aspects of the design: by the high head coefficient necessary for the required pressure rise and by the relatively few impeller exit blades, 12, necessary to reduce manufacturing cost. This 'jet-wake pattern produces an unsteady loading on the diffuser vanes and has, in past rocket engine programs, lead to diffuser structural failure. In industrial applications, this problem is typically avoided by increasing the space between the impeller and the diffuser to allow the dissipation of this pattern and, hence, the reduction of diffuser vane unsteady loading. This approach leads to small performance losses and, more importantly in rocket engine applications, to significant increases in the pump's size and weight. This latter consideration typically makes this approach unacceptable in high performance rocket engines.
Garcia, R.↗
A Validation Summary of the NCC Turbulent Reacting/non-reacting Spray Computations
This pper provides a validation summary of the spray computations performed as a part of the NCC (National Combustion Code) development activity. NCC is being developed with the aim of advancing the current prediction tools used in the design of advanced technology combustors based on the multidimensional computational methods. The solution procedure combines the novelty of the application of the scalar Monte Carlo PDF (Probability Density Function) method to the modeling of turbulent spray flames with the ability to perform the computations on unstructured grids with parallel computing. The calculation procedure was applied to predict the flow properties of three different spray cases. One is a nonswirling unconfined reacting spray, the second is a nonswirling unconfined nonreacting spray, and the third is a confined swirl-stabilized spray flame. The comparisons involving both gas-phase and droplet velocities, droplet size distributions, and gas-phase temperatures show reasonable agreement with the available experimental data. The comparisons involve both the results obtained from the use of the Monte Carlo PDF method as well as those obtained from the conventional computational fluid dynamics (CFD) solution. Detailed comparisons in the case of a reacting nonswirling spray clearly highlight the importance of chemistry/turbulence interactions in the modeling of reacting sprays. The results from the PDF and non-PDF methods were found to be markedly different and the PDF solution is closer to the reported experimental data. The PDF computations predict that most of the combustion occurs in a predominantly diffusion-flame environment. However, the non-PDF solution predicts incorrectly that the combustion occurs in a predominantly vaporization-controlled regime. The Monte Carlo temperature distribution shows that the functional form of the PDF for the temperature fluctuations varies substantially from point to point. The results also bring to the fore some of the deficiencies associated with the use of assumed-shape PDF methods in spray computations.
Raju, M. S.↗
Characterization of defect clusters in ion-irradiated tungsten by X-Ray diffuse scattering
Defect clusters in ion-irradiated tungsten are characterized by X-ray diffuse scattering. Single crystal tungsten samples are irradiated here at 300 K by 0.5–5 MeV copper ions with total doses of 0.2, 0.6, 2, and 5 displacements per atom (DPA). Analysis of the diffuse scattering intensities allows the determination of the concentration of vacancy- and interstitial-type dislocation loops as a function of loop radius for each sample. More vacancies than interstitials are observed in each sample, and the radius of the vacancy loops increases with irradiation dose. For the 0.2DPA sample the average vacancy loop radius is 10.1 ± 3.0 Å with a defect density (counting all atoms in the loops) of ( 10.2 ± 1.5 ) × 10 - 4 per tungsten atom, increasing to an average loop radius of 16.1 ± 3.1 Å at a density of ( 8.5 ± 1.0 ) × 10 - 4 per tungsten atom for the 5DPA sample.
36 MATERIALS SCIENCE↗
Interfacial alloying between lead halide perovskite crystals and hybrid glasses
The stellar optoelectronic properties of metal halide perovskites provide enormous promise for next-generation optical devices with excellent conversion efficiencies and lower manufacturing costs. However, there is a long-standing ambiguity as to whether the perovskite surface/interface (e.g. structure, charge transfer or source of off-target recombination) or bulk properties are the more determining factor in device performance. Here we fabricate an array of CsPbI 3 crystal and hybrid glass composites by sintering and globally visualise the property-performance landscape. Our findings reveal that the interface is the primary determinant of the crystal phases, optoelectronic quality, and stability of CsPbI 3 . In particular, the presence of a diffusion “alloying” layer is discovered to be critical for passivating surface traps, and beneficially altering the energy landscape of crystal phases. However, high-temperature sintering results in the promotion of a non-stoichiometric perovskite and excess traps at the interface, despite the short-range structure of halide is retained within the alloying layer. By shedding light on functional hetero-interfaces, our research offers the key factors for engineering high-performance perovskite devices.
36 MATERIALS SCIENCE↗
Modelling of edge plasma dynamics with active wall boundary conditions
A self-consistent 2D model is presented for transport in boundary plasma and plasma-facing material walls. Plasma dynamics in the domain is represented by a 2D collisional plasma fluid model in the edge-plasma code UEDGE, and transport of hydrogen and heat in the wall is represented by a system of reaction–diffusion equations in the 1D wall code FACE. To account for variation of parameters along the wall, in the coupled model multiple instances of the FACE code run in parallel. Here, the coupled model provides a tool for investigating a range of dynamic plasma–material interactions phenomena in 2D. For demonstration of its capability, one application of particular interest is the role of active wall in tokamak strike point sweeping proposed for mitigation of divertor heat loads. In the present study, the coupled calculations are applied to investigation of the impact of heat and hydrogen transport in the material wall on the divertor plasma and target heat load during sweeping of the target strike point for parameters of a high-power tokamak.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Controllable oxygen vacancy defect engineering of BiVO 4 porous structures for room temperature NH 3 detection
Controlling structural features of sensing material while judiciously introducing vacancy defect states for revamping the electronic properties of the sample to obtain its superior gas sensing performance, is quite rare. Herein, we report for the first time, the room temperature (RT) ammonia (NH 3 ) detection of peanut-like porous bismuth vanadate (BiVO 4 ) with a stable monoclinic phase. The developed BiVO 4 possess abundant oxygen vacancies and porosity by virtue of calcinations (400–800 ℃). BiVO 4 calcined at 400 ℃ exhibits high selectivity towards NH 3 with a maximum response of 1421 @ 270 ppm at RT, which is 2.5 fold enhanced compared to without calcined BiVO 4 (response of 547 @ 270 ppm NH 3 ). The oxygen defective BiVO 4 appeared highly durable and stable even under high humid conditions (∼60 %). Besides, the porosity of BiVO 4 not only enhances the specific surface area (19.8 m 2 /g) but also results in fast diffusion of NH 3 molecules, leading to a reduction in the decay time (34 s for 90 ppm NH 3 ). The density functional theory (DFT) uncovers that the oxygen vacancy formation in BiVO 4 augments the NH 3 sensing capabilities by enhancing the adsorption energy of NH 3 . This work provides insight into the sensing mechanism of increased response caused by defect engineering and porosity, which will be favourable for fabricating high-performance NH 3 sensors at RT.
DFT analysis↗
Indistinguishable telecom band photons from a single Er ion in the solid state
Atomic defects in the solid state are a key component of quantum repeater networks for long-distance quantum communication1. Recently, there has been significant interest in rare earth ions, in particular Er 3+ for its telecom band optical transition that allows long-distance transmission in optical fibres. However, the development of repeater nodes based on rare earth ions has been hampered by optical spectral diffusion, precluding indistinguishable single-photon generation. Here, we implant Er 3+ into CaWO 4 , a material that combines a non-polar site symmetry, low decoherence from nuclear spins and is free of background rare earth ions, to realize significantly reduced optical spectral diffusion. For shallow implanted ions coupled to nanophotonic cavities with large Purcell factor, we observe single-scan optical linewidths of 150 kHz and long-term spectral diffusion of 63 kHz, both close to the Purcell-enhanced radiative linewidth of 21 kHz. This enables the observation of Hong–Ou–Mandel interference between successively emitted photons with a visibility of V = 80(4)%, measured after a 36 km delay line. We also observe spin relaxation times T 1,s = 3.7 s and T 2,s > 200 μs, with the latter limited by paramagnetic impurities in the crystal instead of nuclear spins. Furthermore, this represents a notable step towards the construction of telecom band quantum repeater networks with single Er 3+ ions.
42 ENGINEERING↗
Characterizing crystalline defects in single nanoparticles from angular correlations of single-shot diffracted X-rays
Characterizing and controlling the uniformity of nanoparticles is crucial for their application in science and technology because crystalline defects in the nanoparticles strongly affect their unique properties. Recently, ultra-short and ultra-bright X-ray pulses provided by X-ray free-electron lasers (XFELs) opened up the possibility of structure determination of nanometre-scale matter with Å spatial resolution. However, it is often difficult to reconstruct the 3D structural information from single-shot X-ray diffraction patterns owing to the random orientation of the particles. This report proposes an analysis approach for characterizing defects in nanoparticles using wide-angle X-ray scattering (WAXS) data from free-flying single nanoparticles. The analysis method is based on the concept of correlated X-ray scattering, in which correlations of scattered X-ray are used to recover detailed structural information. WAXS experiments of xenon nanoparticles, or clusters, were conducted at an XFEL facility in Japan by using the SPring-8 Ångstrom compact free-electron laser (SACLA). Bragg spots in the recorded single-shot X-ray diffraction patterns showed clear angular correlations, which offered significant structural information on the nanoparticles. The experimental angular correlations were reproduced by numerical simulation in which kinematical theory of diffraction was combined with geometric calculations. We also explain the diffuse scattering intensity as being due to the stacking faults in the xenon clusters.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Ultrathin ZSM-5 zeolite nanosheet laminated membrane for high-flux desalination of concentrated brines
The tremendous potential of zeolite membranes for efficient molecular separation via size-exclusion effects is highly desired by the energy and chemical industries, but its practical realization has been hindered by nonselective permeation through intercrystalline spaces and high resistance to intracrystalline diffusion in the conventional zeolite membranes of randomly oriented polycrystalline structures. Here, we report the synthesis of ZSM-5 zeolite nanosheets with very large aspect ratios and nanometer-scale thickness in the preferred straight channel direction. We used these ZSM-5 nanosheets to fabricate ultrathin (<500 nm) laminated membranes on macroporous alumina substrates by a simple dip-coating process and subsequent consolidation via vapor-phase crystallization. This ultrathin b -oriented ZSM-5 membrane has demonstrated extraordinary water flux combined with high salt rejection in pervaporation desalination for brines containing up to 24 weight % of dissolved NaCl. The ZSM-5 nanosheets may also offer opportunities to developing high-performance battery ion separators, catalysts, adsorbents, and thin-film sensors.
36 MATERIALS SCIENCE↗
Gate-Tunable Short-Wave Infrared Polycrystalline GeSn Phototransistors on Noncrystalline Substrates
GeSn is a group-IV alloy with immense potential to advance microelectronics technology due to its intrinsic compatibility with existing Si CMOS processes. With a sufficiently high Sn composition, GeSn is classified as a direct bandgap semiconductor. Polycrystalline GeSn holds several additional advantages, including its significantly lower synthesis cost compared to its epitaxial counterpart, as well as the versatility to grow these films on a variety of substrates. Here, in this work, we present a polycrystalline thin-film GeSn phototransistor on a fused silica substrate with a Sn composition of ~10%, showing a photoresponse in the short-wave infrared wavelength range, critical for emerging sensing applications. This device shows a gate-tunable response, with responsivities approaching up to 1.7 mA/W with only a 30 nm-thick GeSn layer. Furthermore, phototransistors offer additional adaptability through gating, which allows for the reduction of dark current. This not only enhances the signal-to-noise ratio but also offers more flexible integration with various image sensor readout implementations using different substrates. The specific detectivity of this phototransistor is within an order of magnitude of those of previously reported GeSn photodetectors grown by molecular beam epitaxy and chemical vapor deposition, even though the absorber is 3 to 20× thinner while the electrode spacing for photocarrier transport is approximately 15× longer than the carrier diffusion length in this work, showing great potential benefits of extending similar device structures to epitaxial GeSn layers. As these GeSn phototransistors utilize a noncrystalline substrate, our work establishes a fundamentally more versatile path toward monolithically integrated GeSn-based photodetectors for next-generation multimodal sensors.
36 MATERIALS SCIENCE↗
Integrated simulations of premagnetized and self-magnetizing dynamic screw pinch-driven MagLIF
Magnetically driven implosions such as in magnetized liner inertial fusion (MagLIF) on the Z accelerator suffer from magneto-Rayleigh–Taylor instabilities (MRTI) that dynamically redistribute liner mass during implosion, limiting fusion fuel compression and confinement, which ultimately degrades performance. Driving the implosion with an initially helical drive field that dynamically shifts the direction of the magnetic field surrounding the liner (i.e., a dynamic screw pinch, DSP) is a method proposed to mitigate MRTI in-flight and improve target performance. In DSPs, the axial drive magnetic field component implodes the liner and diffuses through the shocked, melted liner material into the fuel throughout the implosion. Liners can be designed to enable enough axial magnetic flux to diffuse through the liner material to effectively magnetize the fuel region without the need of an initial axial magnetic field (i.e., from external field coils). We present results from three-dimensional radiation-magnetohydrodynamic simulations of MagLIF implosions employing drive magnetic fields composed of axial and azimuthal components (a helical drive field). These simulated DSP-driven MagLIF targets demonstrate improved fuel conditions and thermonuclear yield compared to a traditional MagLIF target implosion. Synthetic x-ray radiography of the imploding liner material and x-ray emission images of the fuel region at the time of peak neutron yield rate indicate superior implosion morphology for DSP-MagLIF implosions.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Propagation of elastic waves in a flexomagnetic solid
Flexomagnetism is the coupling between magnetism and strain gradients and is a technologically relevant phenomenon. We present a theory of elastic wave propagation in a linear elastic flexomagnetic material with microstructure and strain gradient elastic interactions. The expressions of frequency, phase velocity, and group velocity of longitudinal and transverse waves are derived and are shown to depend on the flexomagnetic coefficient and microstructure. We also show that the effect of flexomagnetism and microstructure can lead to some interesting phenomena in wave propagation, which are not observed in classical linear elasticity theory of waves. Specifically, in contrast to classical linear elastic materials, where wave propagation is non-dispersive, flexomagnetic materials with microstructure can exhibit both normal and abnormal dispersion. It is also noteworthy that, in flexomagnetic materials with gradient elasticity, the phase velocities of transverse waves can exceed those of longitudinal waves, which is atypical in classical elasticity. Furthermore, waves can also attenuate for a certain range of wavenumbers that depend on the flexomagnetic coefficient and microstructural parameters. Finally, we explore the possibility of waves exhibiting zero group velocity modes, where waves are non-propagating but have strong local energy confinement, negative group velocity modes, where the wave packet moves in the opposite direction to that of wave propagation, and the phenomenon of wave freezing, where a propagating wave stops in space without diffusing or spreading.
Ghosh, Swarnava [ORNL] (ORCID:0000000338005264)↗
Effect of Magnetic Islands on Neoclassical Heat Diffusivity in a Global Tokamak Simulation
Resonant magnetic perturbations (RMPs) alter magnetic field topology via island formation and can modify core transport in toroidal fusion devices. Using the global gyrokinetic particle‐in‐cell code XGC‐S, originally developed for stellarator geometries, we quantify how island topology affects neoclassical heat transport in a circular tokamak with ($m,n$) = (5,2) RMP‐induced islands. Electron radial heat diffusivity exhibits a two‐peak structure with a dominant enhancement near the O/X‐point region and a secondary peak at the outer island boundary, whereas ion transport remains close to the neoclassical prediction. The observed electron diffusivity is strongly enhanced over the neoclassical baseline but remains well below the Rechester–Rosenbluth estimate, consistent with the non‐ergodic character of the island topology. The density dependence of diffusivity is weaker inside the islands than outside, indicating the presence of topology‐driven transport channels that do not depend strongly on collisionality. Two‐dimensional heat flux maps reveal an up–down antisymmetric structure at the island separatrices consistent with magnetic gradient and curvature drift effects, in contrast to the symmetric temperature flattening inside the islands. These results identify topology‐dependent avenues for electron heat transport in RMP‐perturbed cores and suggest regimes in which island geometry, rather than collisions alone, governs radial transport.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
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