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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 721 records · Page 40

Electric-field control of spin dynamics during magnetic phase transitions

Controlling magnetization dynamics is imperative for developing ultrafast spintronics and tunable microwave devices. However, the previous research has demonstrated limited electric-field modulation of the effective magnetic damping, a parameter that governs the magnetization dynamics. Here, we propose an approach to manipulate the damping by using the large damping enhancement induced by the two-magnon scattering and a nonlocal spin relaxation process in which spin currents are resonantly transported from antiferromagnetic domains to ferromagnetic matrix in a mixed-phased metallic alloy FeRh. This damping enhancement in FeRh is sensitive to its fraction of antiferromagnetic and ferromagnetic phases, which can be dynamically tuned by electric fields through a strain-mediated magnetoelectric coupling. In a heterostructure of FeRh and piezoelectric PMN-PT, we demonstrated a more than 120% modulation of the effective damping by electric fields during the antiferromagnetic-to-ferromagnetic phase transition. Our results demonstrate an efficient approach to controlling the magnetization dynamics, thus enabling low-power tunable electronics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Meso-Structured Polymer Electrolyte Fuel Cell Electrode

Increasing the utilization of Pt and Pt alloy catalysts in polymer electrolyte fuel cell cathodes is critical to improving the high power density operation, particularly at low Pt loadings. State of the art electrodes are fabricated in an ink deposition process that leads to uncontrolled electrode architecture with random aggregates of functional domains (catalyst, ionomer, and pore volume) (1). The randomness in the domains induces high tortuosity transport pathways for ions and fluids, which cause severe transport resistance during high current density operation. Thin ionomer films cause additional transport resistance and poisoning of the Pt catalyst, which becomes more significant at low Pt loadings. Reducing the amount of ionomer in the catalyst domain without affecting the ionic transport resistance is key to improving the utilization of the Pt and reducing the transport resistance at low Pt loading. Rational design of the electrode structure with controlled low tortuous ionic transport pathways could improve performance. The introduction of the ionomer pathways could also enable reduction of the ionomer volume in the catalyst domain, reducing the transport resistance. Middelmen et al. proposed electrode structures consisting of aligned components in a low tortuosity configuration to improve performance (2). In this work, we present an alternative electrode structure based on a vertically aligned array of Nafion pillars in the cathode catalyst layer, as shown in Figure 1a. Figure 1b shows the SEM image of the Nafion pillars. Furthermore, Pt supported on carbon catalyst was deposited on the Nafion pillars to fabricate a meso-structured electrode. Nafion pillars provide high conductive and low tortuous pathways for protons, reducing the effective transport distance, and enabling reduction of the ionomer binder in the catalyst domain.

25 ENERGY STORAGE↗

Substation Cable Layouts for EMP Coupling Analysis

Direct coupling of early-time high-altitude electromagnetic pulse (HEMP) to substation control cables is simulated for cable layouts based on surveys of seven electrical substations in the United States. An analytic transmission line modeling code is used to estimate worst-case coupled current at the terminations of cable segments in or near the control shack. Where applicable, an induced voltage due to cable shield grounding is also estimated. Various configurations are simulated, including cables with different elevations, lengths, radii, and terminations. Plots of the coupled HEMP effects are given, and general relationships between these effects and the substations geometric and material parameters are highlighted and discussed.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Elucidating and predicting the dynamic evolution of water and land systems due to natural and energy-related forcings

Focal Area(s): 3. Insight gleaned from complex data (both observed and simulated) using AI, big data analytics, and other advanced methods, including explainable AI and physics- or knowledge-guided AI; & 1. Data acquisition and assimilation enabled by machine learning, AI, and advanced methods including experimental/network design/optimization, unsupervised learning (including deep learning), and hardware-related efforts involving AI (e.g., edge computing). Science Challenge: Interactions between water, land, and energy systems are complex and occur on a variety of scales, ranging from local to basinal to regional. Accurately predicting the behavior of ground water and surface water systems for 5-10 years and beyond requires an understanding of the current system and the ability to model both the natural system at scale and human-induced forcings related to energy and other activities. Artificial intelligence and machine learning (AI/ML) combined with modern compilation and integration efforts for U.S. groundwater and surface water systems present potential solutions to bolstering detailed physics-based models of these systems. Big data tied with ML and physics-based modeling can drive breakthroughs in understanding the earth system, but research is often impeded by data access (e.g., privacy issues), quality, formats, gaps, multi-source, multi-scale, integration, and spatiotemporal challenges. Effective integration of real data and simulated (synthetic) data that fill gaps is critical. Overcoming these complex data and model integration challenges will enable a transformational approach to acquiring enhanced understanding of environmental systems.

54 ENVIRONMENTAL SCIENCES↗

Initial Fracture Propagation Modeling of Graphite Components with Grizzly

Graphite has historically been extensively used in power reactor cores and will be used in multiple types of advanced reactors currently under development. These graphite structural components can experience significant stresses due to nonuniform volumetric strains induced by irradiation and thermal expansion, which can lead to fracture. Robust tools for predicting fracture initiation and propagation in graphite structural components in nuclear reactors are important for evaluating component integrity, developing design standards, and interpreting experimental results to characterize graphite performance. The U.S. Department of Energy’s Nuclear Energy Advanced Modeling and Simulation program has been developing degradation models for other structural components in nuclear reactors within the Grizzly and BlackBear codes. This report documents an effort to develop initial capabilities for modeling graphite fracture within these codes, building on prior efforts to model fracture in other materials. Major elements of this effort include developing a new system for modeling fracture nucleation and growth in two dimensions using the extended finite element method and incorporating a damage and plasticity model. These capabilities are applied here to model a representative graphite component and a splitting disc experiment used to obtain tensile strength.

36 MATERIALS SCIENCE↗

Optoelectronic memristor devices including one or more solid electrolytes with electrically controllable optical properties

An optoelectronic memristor includes a first electrode, a second electrode, and a solid electrolyte in between that is in electrical communication with the first electrode and the second electrode. The solid electrolyte has an electronic conductivity of about 10 −10 Siemens/cm to about 10 −4 Siemens/cm at room temperature. The first electrode, and optionally the second electrode, can be optically transparent at a specific wavelength and/or a wavelength range. A direct current (DC) voltage source is employed to apply an electric field across the solid electrolyte, which induces a spatial redistribution of ionic defects in the solid electrolyte. In turn, this causes a change in electrical resistance of the solid electrolyte. The application of the electric field can also cause a change in an optical property of the solid electrolyte at the specific wavelength, and/or at the wavelength range (or a portion thereof).

Defferriere, Thomas↗

Mechanistic Fission Gas Release Uncertainty Induced by Microstructure Data

Fission Gas Release (FGR) is an important engineering safety parameter for nuclear fuel. While fuel performance modeling with BISON currently relies on mechanistic models to predict it, comparison with experimental data shows both under or over prediction depending on operation mode (steady or transient).Predicting microstructure data is essential to accurately predicts the engineering scale parameters. An important source of uncertainty in mechanistic models arises from the missing captured physics. Continuous validation and refinement of these models against experimental data are also necessary to ensure their reliability and accuracy in predicting engineering parameters.

36 - MATERIALS SCIENCE↗

Strain enhances the activity of molecular electrocatalysts via carbon nanotube supports

Abstract Support-induced strain engineering is useful for modulating the properties of two-dimensional materials. However, controlling strain of planar molecules is technically challenging due to their sub-2 nm lateral size. Additionally, the effect of strain on molecular properties remains poorly understood. Here we show that carbon nanotubes (CNTs) are ideal substrates for inducing optimum properties through molecular curvature. In a tandem-flow electrolyser with monodispersed cobalt phthalocyanine (CoPc) on single-walled CNTs (CoPc/SWCNTs) for CO 2 reduction, we achieve a methanol partial current density of >90 mA cm −2 with >60% selectivity, surpassing wide multiwalled CNTs at 16.6%. We report vibronic and X-ray spectroscopies to unravel the distinct local geometries and electronic structures induced by the strong molecule–support interactions. Grand canonical density functional theory confirms that curved CoPc/SWCNTs improve *CO binding to enable subsequent reduction, whereas wide multiwalled CNTs favour CO desorption. Our results show the important role of SWCNTs beyond catalyst dispersion and electron conduction.

Chemistry↗

Rotor Magnet Fault Analysis in Permanent Magnet AC Machines Under Load Conditions - All Electric Transportation Systems

This paper studies the performance of a Permanent Magnet (PM) alternating-current (AC) machine when subjected to faults under load conditions. The effect of varying load torques, and unbalances are found to be potential causes of rotor faults, inducing physical magnet defects or broken rotor-PMs. The consequent and immediate impact on the machine quantities is observed through anomalous change in torque-speed characteristics and other vital signatures such as machine back-EMF/flux and motor current signatures (MCS). The present research study develops and illustrates a method to diagnose physical magnet defects (fault) in PMAC machines by estimating the machine torque/back-EMF constant, Ke. The constant Ke is a measure of magnet strength exhibiting the health of rotor PMs, indicative of faults. Advanced research studies and investigations are carried out to establish motor approximations and signature-based analysis as significant viable tools for diagnosing machine faults even under load conditions.

alternating current↗

AMPPED LDRD: Advanced Models of the Physics & Phenomena of Electrical Discharge.

This Laboratory Directed Research and Development (LDRD) project aimed at addressing an unmet need for physics-based models that enable prediction of electrical breakdown in the presence of high voltage gradients and real-world environments. This project focused on understanding coupled plasma-surface feedback phenomena critical to electrical discharge processes and design of breakdown voltages, breakdown times, and breakdown paths. New secondary electron emission and coupled plasma-surface measurement methods and models were developed. Highly reproducible discharge experiments were developed to provide current-voltage data as a function of time, and methods were developed to condition electrodes for predictable discharge. To assess plasma-surface feedback mechanisms, new surface physics capabilities, including measurement systems for local and global photoemission yield and ion-induced secondary electron emission yield were developed. Discharge models were developed to incorporate these yields for predicting discharge behavior to understand influence of surface physics on discharge current and time evolution, and methods to accelerate these simulations were demonstrated. A key finding was that the initiation process of a non-vacuum discharge appears highly dependent on photoemission at the cathode. Advanced diagnostics were developed, including spatial electrical field imaging, spectroscopy of plasmas, and high-speed imaging of discharge event s in metal and dielectric environments. These diagnostics and improved electrical models are a step toward enabling quantitative design margins, assurance of safety architectures, and implementation of novel materials and technologies for wide ranging energy and electronics applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Noncollinear ground states of solids with a source-free exchange correlation functional

In this paper, we expand upon the source-free (SF) exchange correlation (XC) functional developed by Sangeeta Sharma and coworkers to plane-wave density functional theory (DFT) based on the projector augmented wave (PAW) method. This constraint is implemented by the current authors within the VASP source code, using a fast Poisson solver that capitalizes on the parallel three-dimensional fast Fourier transforms (FFTs) implemented in VASP. Using this modified XC functional, we explore the improved convergence behavior that results from applying this constraint to the GGA-PBE+U+J functional. In the process, we compare the noncollinear magnetic ground state computed by each functional and their SF counterpart for a select number of magnetic materials in order to provide a metric for comparing with experimentally determined magnetic orderings. We observe significantly improved agreement with experimentally measured magnetic ground-state structures after applying the source-free constraint. Furthermore, we explore the importance of considering probability current densities in spin-polarized systems, even under no applied field. We analyze the XC torque as well, in order to provide theoretical and computational analyses of the net XC magnetic torque induced by the source-free constraint. Along these lines, we highlight the importance of properly considering the real-space integral of the source-free local magnetic XC field. Our analyses on probability currents, net torque, and constant terms draw additional links to the rich body of previous research on spin-current density functional theory (SCDFT), and pave the way for future extensions and corrections to the SF corrected XC functional.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Antiferroelectric Ceramics for Energy–Efficient Capacitors by Theory–Guided Discovery

Antiferroelectric ceramics, via the electric-field-induced antiferroelectric (AFE)–ferroelectric (FE) phase transitions, show great promise for high-energy-density capacitors. Yet, currently, only 70–80% energy release is found during a charge–discharge cycle. Here, for PbZrO 3 -based oxides, geometric nonlinear theory of martensitic phase transitions is applied (first used to guide supercompatible shape-memory alloys) to predict the reversibility of the AFE–FE transition by using density-functional theory to assess AFE/FE interfacial lattice-mismatch strain that assures ultralow electric hysteresis and extended fatigue lifetime. A good correlation of mismatch strain with electric hysteresis, hence, with energy efficiency of AFE capacitors is observed. Here, guided by theory, high-throughput material search is conducted and AFE compositions with a near-perfect charge–discharge energy efficiency (98.2%), i.e., near-zero hysteresis are discovered. And the fatigue life of the capacitor reaches 79.5 million charge–discharge cycles, a factor of 80 enhancement over AFE ceramics with large electric hysteresis.

36 MATERIALS SCIENCE↗

UV + Damp Heat Induced Power Losses in Fielded Utility N-Type Si PV Modules

A recent trend in commercial PV modules is a transition to n-type silicon cells, including passivated emitter rear totally diffused (n-PERT), tunnel oxide passivated contact (TOPCon), and silicon heterojunction (SHJ). There is evidence via lab studies that some of these cells are more susceptible to UV induced degradation (UVID), yet there is a lack of confirmation that such degradation occurs in the field. Current IEC standards designed to screen for early module failures require only minimal UV exposure (15 kWh/m2 280-400 nm, ~2-3 months equivalent outdoor exposure). Here, we investigate fielded n-PERT silicon (Si) modules from a commercial utility that show power losses of ~2%/year. We present a comprehensive picture of the physics and chemistry of degradation supported by both module and cell electronic characterization (EL, PL, IV, EQE, and DLIT) and materials-level morphological and chemical analysis (SEM, EDS, XPS, FTIR, and HPLC). All sampled site modules show short circuit current (Isc) and open circuit voltage (Voc) losses when compared to unfielded spares, with the most severely degraded also having losses in fill factor (FF). We identify two different degradation modes contributing to overall power loss: (1) external quantum efficiency (EQE) measurements show losses in the blue range of the spectra, indicative of cell surface recombination losses, and (2) variations in high series resistance (Rs) at the cell level that are correlated with compositional differences in cell metallization. Using unfielded spares, we were able to reproduce Voc, Isc, and EQE losses via a minimum UV stress of 67.5 kWh/m2 (280-400 nm), 4.5x the exposure currently required in IEC 61215-2 (MQT 10). Degradation continued with additional UV dosage equivalent to the fielded modules (405 kWh/m2 total), with power loss leveling out at an average of 6.1%. Subsequent 1000 h of 85% RH/85degrees C damp heat testing showed that cells exposed to UV underwent additional severe series resistance degradation, even those without the susceptible paste composition seen in the field, whereas non-UV exposed cells saw little change. We attribute this to higher concentrations of acetic acid generated on the UV exposed area of the module, leading to degradation of the gridline/cell interface and high Rs. This study is unique in that it reproduces field observed utility scale UVID with an accelerated test and supports the need for standards development for longer UV exposure combined with other stress factors to catch materials interplay within a module package.

14 SOLAR ENERGY↗

Revealing the chemical environment of Cr, Fe, and Ni in high temperature-ultrafine precipitate strengthened steel subjected to low fluence neutron irradiation

High-temperature ultrafine-precipitate-strengthened (HT-UPS) steel has potential applications in advanced nuclear reactors as a structural material. However, little is currently known about its response to neutron irradiation. This research provides insight into the neutron irradiation-induced physicochemical changes of the major constituents in HT-UPS steels, including Fe, Cr, and Ni, using synchrotron X-ray absorption near edge structure (XANES) and diffraction. This study is the first known investigation using XANES to characterize HT-UPS steel to analyze the evolution of the atomic level chemistry. It was found that following irradiation, nucleation, ballistic dispersion, and/or coarsening of Cr 23 C 6 precipitates occurred at very low neutron irradiation fluences, from 0.003 displacements per atom (dpa) up to 0.3 dpa, at ~600°C, which were at least an order of magnitude lower than previous studies. Calculations of the angular momentum projections, partial density of states, and the XANES spectra confirmed the experimental findings of the Cr 23 C 6 precipitate evolution. In contrast, the local atomic structure around Fe and Ni atoms demonstrated irradiation resistance.

36 MATERIALS SCIENCE↗

Anticancer effect of AZD2461 PARP inhibitor against colon cancer cells carrying wt or dysfunctional p53

Colon cancer is one of the most common cancers, currently treated with traditional chemotherapies or alternative therapies. However, these treatments are still not enough effective and induce several side effects, so that the search of new therapeutic strategies is needed. The use of Poly-(ADP-ribose)-polymerase (PARP) inhibitors, although originally approved against BRCA-1 or BRCA-2 mutated cancers, has been extended, particularly in combination with other treatments, to cure cancers that do not display defects in DNA repair signaling pathways. The role of p53 oncosuppressor in the regulating the outcome of PARP inhibitor treatment remains an open issue. In this study, we addressed this topic by using a well-tolerated PARP 1/2/3 inhibitor, namely AZD2461, against colon cancer cell lines with different p53 status. We found that AZD2461 reduced cell proliferation in wtp53 and p53−/− cancer cells by increasing ROS and DNA damage, while R273H mutant (mut) p53 counteracted these effects. Moreover, AZD2461 improved the reduction of cell proliferation by low dose radiation (IR) in wtp53 cancer cells, in which a down-regulation of BRCA-1 occurred. AZD2461 did not affect cell proliferation of mutp53 colon cancer cells also in combination with low dose radiation, suggesting that only wt p53 or p53 null colon cancer cells could benefit AZD2461 treatment.

60 APPLIED LIFE SCIENCES↗

Extended quantum anomalous Hall states in graphene/hBN moiré superlattices

Electrons in topological flat bands can form new topological states driven by correlation effects. The pentalayer rhombohedral graphene/hexagonal boron nitride (hBN) moiré superlattice was shown to host fractional quantum anomalous Hall effect (FQAHE) at approximately 400 mK, triggering discussions around the underlying mechanism and role of moiré effects. In particular, new electron crystal states with non-trivial topology have been proposed. Here, in this paper, we report electrical transport measurements in rhombohedral pentalayer and tetralayer graphene/hBN moiré superlattices at electronic temperatures down to below 40 mK. We observed two more fractional quantum anomalous Hall (FQAH) states and smaller R xx values in pentalayer devices than those previously reported. In the new tetralayer device, we observed FQAHE at moiré filling factors v = 3/5 and 2/3. With a small current at the base temperature, we observed a new extended quantum anomalous Hall (EQAH) state and magnetic hysteresis, where R xy = h/e 2 and vanishing R xx spans a wide range of v from 0.5 to 1.3. At increased temperature or current, EQAH states disappear and partially transition into the FQAH liquid. Furthermore, we observed displacement field-induced quantum phase transitions from the EQAH states to the Fermi liquid, FQAH liquid and the likely composite Fermi liquid. Our observations established a new topological phase of electrons with quantized Hall resistance at zero magnetic field and enriched the emergent quantum phenomena in materials with topological flat bands.

36 MATERIALS SCIENCE↗

Co-introduction of precipitate hardening and TRIP in a TWIP high-entropy alloy using friction stir alloying

Tuning deformation mechanisms is imperative to overcome the well-known strength-ductility paradigm. Twinning-induced plasticity (TWIP), transformation-induced plasticity (TRIP) and precipitate hardening have been investigated separately and have been altered to achieve exceptional strength or ductility in several alloy systems. In this study, we use a novel solid-state alloying method—friction stir alloying (FSA)—to tune the microstructure, and a composition of a TWIP high-entropy alloy by adding Ti, and thus activating site-specific deformation mechanisms that occur concomitantly in a single alloy. During the FSA process, grains of the as-cast face-centered cubic matrix were refined by high-temperature severe plastic deformation and, subsequently, a new alloy composition was obtained by dissolving Ti into the matrix. After annealing the FSA specimen at 900 °C, hard Ni–Ti rich precipitates formed to strengthen the alloy. An additional result was a Ni-depleted region in the vicinity of newly-formed precipitates. The reduction in Ni locally reduced the stacking fault energy, thus inducing TRIP-based deformation while the remaining matrix still deformed as a result of TWIP. Our current approach presents a novel microstructural architecture to design alloys, an approach that combines and optimizes local compositions such that multiple deformation mechanisms can be activated to enhance engineering properties.

36 MATERIALS SCIENCE↗