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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 415 records · Page 23

Impact of doped barriers on the recombination coefficients of c -plane InGaN/GaN single quantum well light-emitting diodes

Differential carrier lifetime measurements were performed on c-plane InGaN/GaN single quantum well (QW) light-emitting diodes (LEDs) of different QW indium compositions as well as with and without doped barriers. Mg-doped p-type and Si-doped n-type barriers close to the QW were used to reduce the net internal electric field in the QW, thereby improving the electron–hole wavefunction overlap on the LEDs. LEDs with doped barriers show short lifetimes and low carrier densities in the active region compared to the reference LEDs. The recombination coefficients in the ABC model were estimated based on the carrier lifetime and quantum efficiency measurements. The improvement in the radiative coefficients in the LEDs with doped barriers coupled with the blueshift of the emission wavelengths indeed indicates an enhancement in wavefunction overlap and a reduction of quantum confined Stark effect as a result of the reduced internal electric field. However, doped barriers also introduce non-radiative recombination centers and thereby increase the Shockley–Read–Hall (SRH) coefficient, although the increment is less for LEDs with high indium composition QWs. As a result, at high indium composition (22%), LEDs with doped barriers outperform the reference LEDs even though the trend is reversed for LEDs with lower indium composition (13.5%). In conclusion, despite the trade-off of higher SRH coefficients, doped barriers are shown to be effective in reducing the internal electric field and increasing the recombination coefficients.

42 ENGINEERING↗

A Very High Temperature Lead Cooled Microreactor Concept using Advanced Materials and Thermophotovoltaics Direct Energy Conversion Technology

Recently, significant advances have been made in designing high-temperature capable nuclear fuels. In parallel, important advances have occurred in design of nanophotonic structures (coatings) with ability to shape the frequencies of light being emitted from hot surfaces. In this project, we bring these materials advances together into a design for a new direct conversion nuclear powered system with high thermodynamic efficiency, inherent safety, and unprecedented reduction in size and weight relative to current designs. The concept involves using the heat generated from nuclear fission to raise the temperature of a selective thermal emitter to >800°C. The selective emitter shifts the normal broad brand emissions of light from its hot surface into the correct near- and mid-IR bands that produce electricity with inexpensive photovoltaic cells. We have designed a new annular flow Lead Fast Reactor (LFR) that minimizes overall reactor/power conversion footprint. The results indicate that the overall microreactor/power-system design offers a 2X reduction in size over existing technology that is based on the sCO 2 reverse compression Brayton cycle. Additionally, the only moving part in our design is a circulation pump to cool the PVT panels.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Multiscale Understanding and Architecture Design of High Energy/Power Lithium-Ion Battery Electrodes

Among various commercially available energy storage devices, lithium-ion batteries (LIBs) stand out as the most compact and rapidly growing technology. This multicomponent system operates on coupled dynamics to reversibly store and release electricity. With the hierarchical electrode architectures inside LIBs, versatile functionality can be realized by design, while considerable difficulties remain to be solved to fully exploit the capability of each constituent. With the rapid electrification of the transportation sector and an urgent need to overhaul electric grids in the context of renewable energy penetration, demands for concomitant high energy and high power batteries are continuously increasing. Although building an ideal battery requires effort from multiple scientific and engineering aspects, it is imperative to gain insight into multiscale transport behaviors arising in both spatial and temporal dimensions, and enable their harmonic integration inside the whole battery system. In this progress report, recent research efforts on characterizing and understanding transport kinetics in LIBs are reviewed covering a broad range of electrode materials and length scales. Further, to demonstrate the crucial role of such information in revolutionary electrode design, examples of innovative high energy/power electrodes are provided with their unique hierarchical porous architectures highlighted. To conclude, perspectives on further approaches toward advanced thick electrode designs with fast kinetics and tailored properties are discussed.

25 ENERGY STORAGE↗

Unhinging the Surfaces of Higher-Order Topological Insulators and Superconductors

Here, we show that the chiral Dirac and Majorana hinge modes in three-dimensional higher-order topological insulators (HOTIs) and superconductors (HOTSCs) can be gapped while preserving the protecting C$_{2n}\mathcal{T}$ symmetry upon the introduction of non-Abelian surface topological order. In both cases, the topological order on a single side surface breaks time-reversal symmetry, but appears with its time-reversal conjugate on alternating sides in a C$_{2n}\mathcal{T}$ preserving pattern. In the absence of the HOTI/HOTSC bulk, such a pattern necessarily involves gapless chiral modes on hinges between C$_{2n}\mathcal{T}$-conjugate domains. However, using a combination of K -matrix and anyon condensation arguments, we show that on the boundary of a 3D HOTI/HOTSC these topological orders are fully gapped and hence “anomalous.” Our results suggest that new patterns of surface and hinge states can be engineered by selectively introducing topological order only on specific surfaces.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

(La 0.8 Sr 0.2 ) 0.98 MnO 3-δ -Zr 0.92 Y 0.16 O 2-δ :PrOx for oxygen electrode supported solid oxide cells

(La 0.8 Sr 0.2 ) 0.98 MnO 3-δ (LSM)- Zr 0.92 Y 0.16 O 2-δ (YSZ) has been widely studied as the cathode for solid oxide fuel cells (SOFCs), but its low activity has been a cell performance limiting factor. Herein, LSM-YSZ:PrO x composite is developed as an active electrocatalyst for both oxygen reduction and evolution reactions. A single step PrO x infiltration into LSM-YSZ lowers the polarization resistance (Rp) 10–20 times depending on the test temperature. Distribution of relaxation times (DRT) calculation reveals that adding PrO x affects surface exchange between adsorbed/desorbed oxygen and lattice oxygen, and oxygen dissociative adsorption/desorption. A symmetrical cell with a thin YSZ electrolyte sandwiched between thick LSM-YSZ:PrO x electrode-supports is developed and its oxygen generation performance and stability are evaluated under various current densities and temperatures. Finally, reversible solid oxide cell (ReSOC) performance is also reported for LSM-YSZ:PrO x supported cells with the oxide fuel electrode Sr 0.95 (Ti 0.3 Fe 0.63 Ni 0.07 )O 3-δ (STFN).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Fouling characterization and treatment of water reuse concentrate with membrane distillation: Do organics really matter

Membrane distillation (MD) for the treatment of concentrated brines has been limited in part by membrane fouling, resulting in subsequent flux decline and membrane wetting. This study provides new insight into the identification of fouling and scaling mechanisms and pretreatment strategies for mitigating flux decline with MD treatment of water reuse reverse osmosis concentrate (ROC). Bench-scale direct contact MD experiments were performed with untreated and pretreated ROC. Biological activated carbon (BAC), chemical water softening, or fluidized bed crystallization reactor coupled with ion exchange (FBCR-IX) were selected as pretreatment strategies to isolate the effects of organic fouling and calcium scaling. Organic and inorganic compounds were analyzed by high-performance liquid chromatography (HPLC) and inductively coupled plasma mass spectrometry (ICP-MS). Calcium ions were found to be the major contributor to flux decline despite the high organic content in the ROC. Minimal organic fouling is likely because the organic matter in the ROC is hydrophilic, limiting hydrophobic-hydrophobic interactions between the organics and the membrane. Furthermore, the water flux declined by 63 % after removing organic compounds by BAC pretreatment, with 60 % of the calcium mass precipitating from the solution. Whereas, the water flux remained constant after removing multivalent ions with fluidized bed crystallization. Cleaning the membrane by acid washing and temperature reversal recovered 73 % and 12 % of the water flux, respectively. The analyses outlined in this study can assist in selecting appropriate fouling and scaling mitigation strategies for water reuse ROC and a wide range of feed solutions used in MD applications.

42 ENGINEERING↗

A thermodynamic analysis of hypervelocity impacts on metals

Hypervelocity impacts on solid surfaces generate and propagate shock waves and create extreme density, pressure, and temperature conditions. Understanding hypervelocity impacts requires a multi-physics approach at the intersection of fluid dynamics, solid mechanics, and quantum theory, which has the capability of spanning multiple different dominating physics regimes. These strong shock conditions found in hypervelocity impacts are studied in the context of high-speed collisions between spacecraft and meteoroids and debris. We study the problem of hypervelocity impacts on metals with the lens of understanding the processes that lead to the creation of an impact generated plasma. In order to characterize the impacting particle as well as its threat to spacecraft from the subsequent radiating plasma an analysis was performed that highlights how the kinetic energy of the impactor is deposited into a target, how the shock wave and shocked material in the target evolve, and how these effects can lead towards the creation of an impact plasma through heating. The analysis suggests that at low velocities the majority of the energy from a hypervelocity impact is stored in reversible elastic energy and does not contribute to strong heating. At higher impact velocities, nucleus and electron thermal components dominate, increasing the energy available for ionization. Overall, this work provides the complete set of state variable initial conditions for any study of hypervelocity impact plasma expansion and its effects.

42 ENGINEERING↗

High-throughput Li plating quantification for fast-charging battery design

Fast charging of most commercial lithium-ion batteries is limited due to fear of lithium plating on the graphite anode, which is difficult to detect and poses considerable safety risk. In this report we demonstrate the power of simple, accessible and high-throughput cycling techniques to quantify irreversible Li plating spanning data from over 200 cells. We first observe the effects of energy density, charge rate, temperature and state of charge on lithium plating, use the results to refine a mature physics-based electrochemical model and provide an interpretable empirical equation for predicting the plating onset state of charge. We then explore the reversibility of lithium plating and its connection to electrolyte design for preventing irreversible Li accumulation. Finally, we design a method to quantify in situ Li plating for commercially relevant graphite|LiNi 0.5 Mn 0.3 Co 0.2 O 2 (NMC) cells and compare with results from the experimentally convenient Li|graphite configuration. The hypotheses and abundant data herein were generated primarily with equipment universal to the battery researcher, encouraging further development of innovative testing methods and data processing that enable rapid battery engineering.

25 ENERGY STORAGE↗

Berry curvature memory through electrically driven stacking transitions

In two-dimensional layered quantum materials, the interlayer stacking order determines both crystalline symmetry and quantum electronic properties such as Berry curvature, topology and electron correlation. Electrical stimuli can strongly influence quasi-particle interactions and the free energy landscape, thus making it possible to access hidden stacking orders with novel quantum properties and enabling dynamic engineering of these attributes. In this paper, we demonstrate electrically driven stacking transitions and a new type of nonvolatile memory based on Berry curvature in few-layer WTe 2 . The interplay of out-of-plane electric fields and electrostatic doping controls in-plane interlayer sliding and creates multiple polar and centrosymmetric stacking orders. In-situ nonlinear Hall transport reveals such stacking rearrangements result in a layer-parity-selective Berry curvature memory in momentum space, where the sign reversal of the Berry curvature only occurs in odd layer crystals. Our findings open an avenue towards exploring coupling between topology, electron correlations, and ferroelectricity in hidden stacking orders and demonstrate a new low energy cost, electrically-controlled topological memory in the atomically thin limit.

36 MATERIALS SCIENCE↗

Achieving giant electrostrain of above 1% in (Bi,Na)TiO 3 -based lead-free piezoelectrics via introducing oxygen-defect composition

Piezoelectric ceramics have been extensively used in actuators, where the magnitude of electrostrain is key indicator for large-stroke actuation applications. Here, we propose an innovative strategy based on defect chemistry to form a defect-engineered morphotropic phase boundary and achieve a giant strain of 1.12% in lead-free Bi 0.5 Na 0.5 TiO 3 (BNT)–based ceramics. The incorporation of the hypothetical perovskite BaAlO 2.5 with nominal oxygen defect into BNT will form strongly polarized directional defect dipoles, leading to a strong pinning effect after aging. The large asymmetrical strain is mainly attributed to two factors: The defect dipoles along crystallographic [001] direction destroy the long-range ordering of the ferroelectric and activate a reversible phase transition while promoting polarization rotation when the dipoles are aligned along the applied electric field. Our results not only demonstrate the potential application of BNT-based materials in low-frequency, large-stroke actuators but also provide a general methodology to achieve large strain.

36 MATERIALS SCIENCE↗

Ferroelectric switching pathways and domain structure of SrBi 2 ⁢(Ta,Nb) 2 ⁢O 9 from first principles

Several families of layered perovskite oxide ferroelectrics exhibit a coupling between polarization and structural order parameters, such as octahedral rotation distortions. This coupling provides opportunities for novel electric field-based manipulation of material properties, and it also stabilizes complex domain patterns and domain-wall vortices. Among layered perovskites with such coupled orders, the Aurivillius-phase oxides SrBi 2 ⁢B 2 ⁢O 9 (B = Ta,Nb) are well-known for their excellent room-temperature ferroelectric performance. This work combines group theoretic analysis with density functional theory calculations to examine the ferroelectric switching processes of SrBi2⁢B2⁢O9. Low-energy two-step ferroelectric switching paths are identified, with polarization reversal facilitated by structural order-parameter rotations. Analysis of the domain structure reveals how the relative energetics of the coupled order parameters translates into a network of several distinct domain-wall types linked by domain-wall vortex structures. Comparisons are made between the ferroelectric switching and domain structure of SrBi 2 ⁢B 2 ⁢O 9 and those of the layered n = 2 Ruddlesden-Popper hybrid improper ferroelectrics. The results provide insight into how ferroelectric properties may be optimized by engineering the complex crystal structures of Aurivillius-phase oxides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

BARC Element Classifier (barc)

SAND2024-02120O This program enumerates and classifies all possible functional elements in several different categories within the Ballistic Asynchronous Reversible Computing (barc) model of computation. barc software is a research tool that is being used to help document the possible digital behaviors of primitive functional elements in the ABRC a.k.a. BARC model of computation. The method of operation of this software leverages elementary concepts and methods from discrete mathematics: combinatorics (permutations), partitions and equivalence classes, symmetry transformations, and the theory of finite groups. Implementation is in Python programming language. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Frank, Michael↗

Where Have All of the Electrons Gone? Understanding the Role of Alternative Electron Flow and O 2 Reduction in Balancing Cellular Redox (Final Technical Report)

An informed understanding of the fundamentals of light-driven electron transfer reactions in photoautotrophic organisms is necessary to enable improved photosynthetic efficiencies for the production of renewable fuels and novel biomaterials. To obtain high photosynthetic yields, light energy must be efficiently coupled to the fixation of CO 2 . Sub-optimal environmental conditions and metabolic routing (caused by blocks in biosynthetic routes) can severely impact the conversion of light energy to biomass and lead to reactive oxygen production, which in turn can cause cellular damage and productivity losses. Hence, plants, algae, and photosynthetic bacteria have evolved a network of alternative outlets to sustain the flow of photosynthetically derived-electrons. Our research was focused on the nature and integration of these outlets. The data obtained in this project will inform efforts to rationally engineer crop plants and algae to improve photosynthetic yields by enhancing electron transfer reactions to CO 2 reduction and targeted biomass accumulation. A major project research thrust was focused on identifying and quantifying the flow of photosynthetic reductant through electron transfer circuits that result in the light-dependent reduction of O 2 . New energy management strategies were identified that are used when normal carbon assimilation pathways are compromised due to nutrient deprivation, and/or by a reduction in starch synthesis/carbon storage, all conditions resulting in highly reduced intracellular redox pools. The green alga Chlamydomonas reinhardtii, and likely many other algae, have multiple O 2 -reducing pathways that play critical roles in maintaining cellular metabolic balance and scavenging electrons that could potentially cause cellular damage, which in some instances leads to reduced photosynthetic yields but increased fitness. We explored the activities of three essential outlets associated with Chlamydomonas reinhardtii photosynthetic electron transport: (1) reduction of O 2 to H 2 O through Flavodiiron proteins (FLVs) and (2) Plastid Terminal Oxidases (PTOX), and (3) the synthesis of starch. Real-time measurements of O 2 exchange demonstrated that FLVs immediately engage during dark to light transitions, allowing electron transport when the CBBC is not fully activated. Under these conditions, we quantified, for the first time, maximal FLV activity and its overall capacity to direct photosynthetic electrons towards O 2 reduction. However, when starch synthesis is compromised, a greater proportion of electrons is directed toward O 2 reduction through the FLVs, while PTOX, which is sensitive to the PQ pool redox state, is activated. This suggests, that starch synthesis has an important role in priming/regulating CBBC and electron transport. We also identified a biological ‘switch’ in the green alga Chlamydomonas reinhardtii that reversibly restricts photosynthetic electron transport (PET) at the cytochrome b 6 f complex when reductant and ATP generated by PET are in excess of the capacity of carbon metabolism to utilize these products; we specifically show a restriction at this switch when sta6 mutant cells, which cannot synthesize starch, are limited for nitrogen (growth inhibition) and subjected to a dark to light transition. This restriction causes diminished electron flow to PSI, which prevents PSI photodamage, and the plastid alternative oxidase (PTOX) becomes fully activated, serving as an electron valve that dissipates excitation energy absorbed by PSII, thereby lessening PSII photoinhibition. Furthermore, illumination of the cells following the dark acclimation gradually diminishes the restriction at the switch. Future engineering of these switches may allow more effective electron transfer to lipid (biofuel) pathways and diminish the number of electrons “wasted” in the reduction of O 2 to water. Lastly, we explored metabolic routing of electrons during algal fermentation and discovered multiple novel pathways that are activated when the preferred anoxic routes are blocked. These provide valuable products (e.g. lactate, glycerol) that can be used in broad portfolio of biotechnological applications.

59 BASIC BIOLOGICAL SCIENCES↗

Directed Self-Assembly of the Organic Semiconductor C8-BTBT-C8 in Anodic Aluminum Oxide Nanopores

Controlling the self-assembly of organic semiconductors at the nanoscale is critical for advancing high-performance electronic and photonic devices, yet it remains challenging due to their intrinsic anisotropic crystallization and sensitivity to processing conditions. Here, in this study, we demonstrate that cylindrical nanoconfinement within anodic aluminum oxide membranes provides a versatile platform to precisely tune the molecular orientation and phase behavior of the prototypical organic semiconductor 2,7-dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C8-BTBT-C8). Combining temperature-dependent high-resolution synchrotron X-ray scattering with optical birefringence measurements, we uncover that confinement geometries (pore diameters 25–180 nm) and surface chemistry govern the emergence of distinct smectic A textures, featuring molecular layers either parallel or perpendicular to the pore axis. The competition between axial and radial smectic layering is modulated by pore size, surface hydrophilicity, and thermal history, enabling reversible control over domain orientations and transitions between liquid crystalline and crystalline states. Notably, nanoconfinement stabilizes the smectic phase over an expanded temperature range compared to bulk, while inducing complex multidomain configurations owing to geometric constraints and anchoring conditions. Our results elucidate fundamental mechanisms by which anisotropic nanoscale confinement directs the self-organization of highly conjugated organic molecules, with implications for optimizing directional charge transport and anisotropic optical responses in organic–inorganic hybrid nanoarchitectures. This study establishes nanoconfinement as a powerful strategy to engineer morphology and functional properties in organic semiconducting materials with nanoscale precision.

36 MATERIALS SCIENCE↗

Symmetry-Protected Moiré Band Engineering and Enhanced Electron–Phonon Coupling in Xe/Bi 2 Se 3 Superlattices: Path to Topological Superconductivity

Observation of superconductivity, magnetism, and correlated insulating phases driven by the moiré potential in twisted graphene bilayer has opened the exciting new field of “twistronics”. Even richer physics is expected if moiré superlattice could be generated on topological insulators; however, until now, experimental studies have been scarce. Here, we demonstrate topological moirés generated by adsorbing a monolayer of noble gas on a topological insulator. By angle-resolved photoemission spectroscopy, we show that the moiré potential replicates the topological surface state and affects it in a way fundamentally different from the trivial states. Replicated Dirac cones generally avoid crossings, except at the time-reversal invariant momenta that remain gapless. This creates van Hove singularities at the moiré Brillouin zone corners, providing the mechanism of enhancing correlations. Indeed, we observe a strong enhancement of the electron–phonon coupling strength that, if properly tuned, might lead to topological superconductivity and Majorana Fermions.

36 MATERIALS SCIENCE↗

Reversible Emulsions from Polyoxometalate–Polymer: A Robust Strategy to Cyclic Emulsion Catalysis and High-Internal-Phase Emulsion Materials

Reversible Pickering emulsions, achieved by switchable, interfacially active colloidal particles, that enable on-demand emulsification/demulsification or phase inversion, hold substantial promise for biphasic catalysis, emulsion polymerization, cutting fluids, and crude oil pipeline transportation. However, particles with such a responsive behavior usually require complex chemical syntheses and surface modifications, limiting their extensive use. Herein, we report a simple route to generate emulsions that can be controlled and reversibly undergo phase inversion. The emulsions are prepared and stabilized by the interfacial assembly of polyoxometalate (POM)–polymer, where their electrostatic interaction at the interface is dynamic. The wettability of the POMs that dictates the emulsion type can be readily regulated by tuning the number of polymer chains bound to POMs, which, in turn, can be controlled by varying the concentrations of both components and the water/oil ratio. In addition, the number of polymer chains anchored to the POMs can be varied by controlling the number of negative charges on the POMs through an in situ redox reaction. As such, a reversible inversion of the emulsions can be triggered by switching between exposure to ultraviolet light and the introduction of oxygen. Combining the functions of POM itself, a cyclic interfacial catalysis system was realized. Inversion of the emulsion also affords a pathway to high-internal-phase emulsions. Finally, the diversity of the POMs, the polymers, and the responsive switching groups open numerous new, simple strategies for designing a wide range of responsive soft matter for cargo loading, controlled release, and delivery in biomedical and engineering applications without time-consuming particle syntheses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Nanoscale decoupling of electronic nematicity and structural anisotropy in FeSe thin films

In a material prone to a nematic instability, anisotropic strain in principle provides a preferred symmetry-breaking direction for the electronic nematic state to follow. This is consistent with experimental observations, where electronic nematicity and structural anisotropy typically appear hand-in-hand. In this work, we discover that electronic nematicity can be locally decoupled from the underlying structural anisotropy in strain-engineered iron-selenide (FeSe) thin films. We use heteroepitaxial molecular beam epitaxy to grow FeSe with a nanoscale network of modulations that give rise to spatially varying strain. We map local anisotropic strain by analyzing scanning tunneling microscopy topographs, and visualize electronic nematic domains from concomitant spectroscopic maps. While the domains form so that the energy of nemato-elastic coupling is minimized, we observe distinct regions where electronic nematic ordering fails to flip direction, even though the underlying structural anisotropy is locally reversed. The findings point towards a nanometer-scale stiffness of the nematic order parameter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Unraveling two distinct polymorph transition mechanisms in one n-type single crystal for dynamic electronics

Cooperativity is used by living systems to circumvent energetic and entropic barriers to yield highly efficient molecular processes. Cooperative structural transitions involve the concerted displacement of molecules in a crystalline material, as opposed to typical molecule-by-molecule nucleation and growth mechanisms which often break single crystallinity. Cooperative transitions have acquired much attention for low transition barriers, ultrafast kinetics, and structural reversibility. However, cooperative transitions are rare in molecular crystals and their origin is poorly understood. Crystals of 2-dimensional quinoidal terthiophene (2DQTT-o-B), a high-performance n-type organic semiconductor, demonstrate two distinct thermally activated phase transitions following these mechanisms. Here we show reorientation of the alkyl side chains triggers cooperative behavior, tilting the molecules like dominos. Whereas, nucleation and growth transition is coincident with increasing alkyl chain disorder and driven by forming a biradical state. We establish alkyl chain engineering as integral to rationally controlling these polymorphic behaviors for novel electronic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗