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At least 775 records · Page 43

Motion Planning Algorithms for Safety and Quantum Computing Efficiency

Motion planning remains a fundamental problem in robotics. Sampling-based algorithms use randomization to allow efficient solutions to this complex problem. As mobile robots and autonomous vehicles become more prevalent in everyday life, motion planning must be applied to increasingly challenging scenarios. Safety has become a paramount concern in motion planning for ensuring robotic applications enrich human lives. To date, many motion planning techniques to increase safety in the face of uncertain and dynamic environments have been developed. This dissertation first addresses distributional safety of Rapidly-Exploring Random Trees (RRT) through our algorithm W-Safe RRT. To acknowledge distributional uncertainty and poor modeling, W-Safe RRT uses the Wasserstein metric to provide a probabilistic bound on the distributional distance between a robot and obstacles. Human-interpretable environmental agent classification allows online safety margin adaptation. We propose and analyze an integrating region method for online classification that increases actor labeling accuracy based on behavioral feature values when compared to state of the art methods. The method performs class assignments based on local maximum likelihood in a created behavioral feature-space, allowing a notion of classification uncertainty. Model-based methods with safety guarantees can quickly become computationally in tractable, especially with multiple agents, higher dimensions, and plentiful unknowns. Sampling based algorithms have been parallelized for computation with multi-core computers and GPUs. We consider the use of quantum algorithms and computers for sampling-based motion planning for the first time. Quantum computing performs operations on superpositions of states and can solve certain problems much more efficiently than classical computers, but introduces previously unseen challenges. With Quantum-RRT, we recast the motion planning problem into a database-search structure and use Quantum Amplitude Amplification to find reachable states in the database with a quadratic performance increase over classical methods. We address two error sources with this method: quantum measurement and quantum oracle errors. We then extend this method to Parallel Quantum-RRT, which uses a manager-worker architecture with multiple parallel quantum workers to increase database search efficiency. We compare algorithm architectures and characterize probabilities of multiple workers finding solutions. Lastly, we test in simulation the quantum algorithms against classical versions in a wide variety of scenarios, concluding that a similar parallelization improvement is to be found in the quantum case as was found in the parallelization of classical RRT.

97 MATHEMATICS AND COMPUTING↗

Ductility enhancement from interface dislocation sources in a directionally solidified beta + gamma + gamma-prime Ni-Fe-Al composite alloy

A directionally solidified beta + gamma + gamma-prime Ni-Fe-Al in situ composite alloy of composition Ni50Fe30Al20 has been used to investigate the effect of a plastically soft second phase on the mechanical behavior of a B2 ordered intermetallic alloy. This material exhibits extensive plasticity during compressive deformation at room temperature and fails in shear with extensive gamma + gamma-prime lamellar or rod pullout. The material also exhibits about 10 percent tensile elongation to fracture at room temperature, with final fracture that includes substantial necking of the gamma + gamma-prime lamellae or rods. Observation of slip lines and dislocation substructures discloses that the normally brittle beta matrix undergoes extensive plasticity in order to deform compatibly with the more ductile gamma phase. The plasticity of the beta matrix is accomplished by the generation of glissile dislocations into the beta matrix from the beta/gamma interface region and is enhanced because of a favorable beta-gamma orientation relationship for slip transfer. Ductility enhancement from interface-generated mobile dislocations generated from beta-gamma interfaces is compared to that observed in film-coated beta-NiAl single crystals and FeAl polycrystals.

Larsen, M.↗

Serious Gaming for Test & Evaluation of Clean-Slate (Ab Initio) National Airspace System (NAS) Designs

Incremental approaches to air transportation system development inherit current architectural constraints, which, in turn, place hard bounds on system capacity, efficiency of performance, and complexity. To enable airspace operations of the future, a clean-slate (ab initio) airspace design(s) must be considered. This ab initio National Airspace System (NAS) must be capable of accommodating increased traffic density, a broader diversity of aircraft, and on-demand mobility. System and subsystem designs should scale to accommodate the inevitable demand for airspace services that include large numbers of autonomous Unmanned Aerial Vehicles and a paradigm shift in general aviation (e.g., personal air vehicles) in addition to more traditional aerial vehicles such as commercial jetliners and weather balloons. The complex and adaptive nature of ab initio designs for the future NAS requires new approaches to validation, adding a significant physical experimentation component to analytical and simulation tools. In addition to software modeling and simulation, the ability to exercise system solutions in a flight environment will be an essential aspect of validation. The NASA Langley Research Center (LaRC) Autonomy Incubator seeks to develop a flight simulation infrastructure for ab initio modeling and simulation that assumes no specific NAS architecture and models vehicle-to-vehicle behavior to examine interactions and emergent behaviors among hundreds of intelligent aerial agents exhibiting collaborative, cooperative, coordinative, selfish, and malicious behaviors. The air transportation system of the future will be a complex adaptive system (CAS) characterized by complex and sometimes unpredictable (or unpredicted) behaviors that result from temporal and spatial interactions among large numbers of participants. A CAS not only evolves with a changing environment and adapts to it, it is closely coupled to all systems that constitute the environment. Thus, the ecosystem that contains the system and other systems evolves with the CAS as well. The effects of the emerging adaptation and co-evolution are difficult to capture with only combined mathematical and computational experimentation. Therefore, an ab initio flight simulation environment must accommodate individual vehicles, groups of self-organizing vehicles, and large-scale infrastructure behavior. Inspired by Massively Multiplayer Online Role Playing Games (MMORPG) and Serious Gaming, the proposed ab initio simulation environment is similar to online gaming environments in which player participants interact with each other, affect their environment, and expect the simulation to persist and change regardless of any individual player's active participation.

Allen, B. Danette↗

Sources, seasonal cycling, and fate of plutonium in a seasonally stratified and radiologically contaminated pond

Unlike short-term laboratory experiments, studies at sites historically contaminated with radionuclides can provide insight into contaminant migration behavior at environmentally-relevant decadal timescales. One such site is Pond B, a seasonally stratified reservoir within Savannah River Site (SC, USA) has low levels (μBq L –1 ) of plutonium in the water column. Here, we evaluate the origin of plutonium using high-precision isotope measurements, investigate the impact of water column geochemistry on plutonium cycling during different stratification periods, and re-evaluate long-term mass balance of plutonium in the pond. New isotopic data confirm that reactor-derived plutonium overwhelms input from Northern Hemisphere fallout at this site. Two suggested mechanisms for observed plutonium cycling in the water column include: (1) reductive dissolution of sediment-derived Fe(III)-(oxyhydr)oxides during seasonal stratification and (2) plutonium stabilization complexed strongly to Fe(III)-particulate organic matter (POM) complexes. While plutonium may be mobilized to a limited extent by stratification and reductive dissolution, peak plutonium concentrations are in shallow waters and associated with Fe(III)-POM at the inception of stratification. This suggests that plutonium release from sediments during stratification is not the dominant mechanism driving plutonium cycling in the pond. Importantly, our analysis suggests that the majority is retained in shallow sediments and may become increasingly recalcitrant.

54 ENVIRONMENTAL SCIENCES↗

Magnetic and transport properties of Fe-doped Weyl semimetal Co 3 Sn 2 S 2

Ferromagnetic Weyl semimetal Co 3 Sn 2 S 2 has recently attracted a lot of interest on account of its large non-saturating magnetoresistance and the high carrier mobility common to topological semimetals. Moreover, the material also provides a platform for studying the interplay between the intrinsic magnetism and topological band structures, which generates a significant anomalous Hall effect. Chemical doping is the usual approach to adjust materials’ properties, and it can lead to fascinating results. Here, we present the influence of Fe-doping on the magnetic and transport properties of polycrystalline Co 3 Sn 2 S 2 . The Fe-doping suppresses the sample’s magnetic order, increases the electrical resistivity, results in a skew-scattering contribution to the anomalous Hall effect and Fe impurities cause the Kondo effect. In addition, we report on the impact of Fe-doping on the magnetoresistance of Co 3 Sn 2 S 2 , where Fe-doping leads to a dramatic decline in magnetoresistance. Furthermore, the hysteresis behavior in the low magnetic field region, detected previously in nanoflake samples only, is observed in both pure and Fe-doped Co 3 Sn 2 S 2 bulk samples. Finally, our findings serve as a reference and source of inspiration for future chemical doping research on topological semimetals.

36 MATERIALS SCIENCE↗

Closing the loop between microstructure and charge transport in conjugated polymers by combining microscopy and simulation

A grand challenge in materials science is to identify the impact of molecular composition and structure across a range of length scales on macroscopic properties. We demonstrate a unified experimental–theoretical framework that coordinates experimental measurements of mesoscale structure with molecular-level physical modeling to bridge multiple scales of physical behavior. Here we apply this framework to understand charge transport in a semiconducting polymer. Spatially-resolved nanodiffraction in a transmission electron microscope is combined with a self-consistent framework of the polymer chain statistics to yield a detailed picture of the polymer microstructure ranging from the molecular to device relevant scale. Using these data as inputs for charge transport calculations, the combined multiscale approach highlights the underrepresented role of defects in existing transport models. Short-range transport is shown to be more chaotic than is often pictured, with the drift velocity accounting for a small portion of overall charge motion. Local transport is sensitive to the alignment and geometry of polymer chains. At longer length scales, large domains and gradual grain boundaries funnel charges preferentially to certain regions, creating inhomogeneous charge distributions. While alignment generally improves mobility, these funneling effects negatively impact mobility. The microstructure is modified in silico to explore possible design rules, showing chain stiffness and alignment to be beneficial while local homogeneity has no positive effect. This combined approach creates a flexible and extensible pipeline for analyzing multiscale functional properties and a general strategy for extending the accesible length scales of experimental and theoretical probes by harnessing their combined strengths.

42 ENGINEERING↗

Melting of the Fe–C–H System and Earth's Deep Carbon–Hydrogen Cycle

The occurrences and cycling of slab-originated carbon and hydrogen are considered to be controlled by their reactions with metallic iron from mantle disproportionation and slab serpentinization, to form Fe alloys containing carbon and hydrogen. In this work, we show experimental results on the phase relations and melting of the Fe-C-H system using laser-heated diamond anvil cell and X-ray diffraction techniques up to 72 GPa. The incorporation of hydrogen was found to lower the eutectic melting temperatures of Fe-C alloy by ~50–178 K at 20–70 GPa, facilitating the formation of metallic liquids in the deep mantle and thus enhancing the mobility and deep cycling of subducted carbon and hydrogen. Hydrogen also substitutes with carbon in Fe-C metal to form hydride and diamond at relatively high-temperature conditions (e.g., 42.6 GPa, >1885 K and 71.8 GPa, >1798 K). The hydrogen-carbon-enriched metallic liquids provide the necessary fluid environment for superdeep diamond growth.

58 GEOSCIENCES↗

Towards Evolving Electronic Circuits for Autonomous Space Applications

The relatively new field of Evolvable Hardware studies how simulated evolution can reconfigure, adapt, and design hardware structures in an automated manner. Space applications, especially those requiring autonomy, are potential beneficiaries of evolvable hardware. For example, robotic drilling from a mobile platform requires high-bandwidth controller circuits that are difficult to design. In this paper, we present automated design techniques based on evolutionary search that could potentially be used in such applications. First, we present a method of automatically generating analog circuit designs using evolutionary search and a circuit construction language. Our system allows circuit size (number of devices), circuit topology, and device values to be evolved. Using a parallel genetic algorithm, we present experimental results for five design tasks. Second, we investigate the use of coevolution in automated circuit design. We examine fitness evaluation by comparing the effectiveness of four fitness schedules. The results indicate that solution quality is highest with static and co-evolving fitness schedules as compared to the other two dynamic schedules. We discuss these results and offer two possible explanations for the observed behavior: retention of useful information, and alignment of problem difficulty with circuit proficiency.

Lohn, Jason D.↗

Update on Rover Sequencing and Visualization Program

The Rover Sequencing and Visualization Program (RSVP) has been updated. RSVP was reported in Rover Sequencing and Visualization Program (NPO-30845), NASA Tech Briefs, Vol. 29, No. 4 (April 2005), page 38. To recapitulate: The Rover Sequencing and Visualization Program (RSVP) is the software tool to be used in the Mars Exploration Rover (MER) mission for planning rover operations and generating command sequences for accomplishing those operations. RSVP combines three-dimensional (3D) visualization for immersive exploration of the operations area, stereoscopic image display for high-resolution examination of the downlinked imagery, and a sophisticated command-sequence editing tool for analysis and completion of the sequences. RSVP is linked with actual flight code modules for operations rehearsal to provide feedback on the expected behavior of the rover prior to committing to a particular sequence. Playback tools allow for review of both rehearsed rover behavior and downlinked results of actual rover operations. These can be displayed simultaneously for comparison of rehearsed and actual activities for verification. The primary inputs to RSVP are downlink data products from the Operations Storage Server (OSS) and activity plans generated by the science team. The activity plans are high-level goals for the next day s activities. The downlink data products include imagery, terrain models, and telemetered engineering data on rover activities and state. The Rover Sequence Editor (RoSE) component of RSVP performs activity expansion to command sequences, command creation and editing with setting of command parameters, and viewing and management of rover resources. The HyperDrive component of RSVP performs 2D and 3D visualization of the rover s environment, graphical and animated review of rover predicted and telemetered state, and creation and editing of command sequences related to mobility and Instrument Deployment Device (robotic arm) operations. Additionally, RoSE and HyperDrive together evaluate command sequences for potential violations of flight and safety rules. The products of RSVP include command sequences for uplink that are stored in the Distributed Object Manager (DOM) and predicted rover state histories stored in the OSS for comparison and validation of downlinked telemetry. The majority of components comprising RSVP utilize the MER command and activity dictionaries to automatically customize the system for MER activities.

Cooper, Brian↗

Diffusion behavior of lanthanide fission products in bcc Fe cladding: A first-principles study

Fuel-cladding chemical interaction poses significant challenges in nuclear reactors, where fission products generated from nuclear fuel interact with Fe-based cladding materials, potentially compromising their structural integrity. This study investigates the diffusion behavior of lanthanide fission products, Lanthanum (La), Cerium (Ce), Praseodymium (Pr), and Neodymium (Nd), within body-centered cubic (bcc) Fe cladding using the density functional theory, nudged elastic band method, and self-consistent mean field theory. Our results reveal significant vacancy binding energies, particularly with the 1st and 2nd nearest neighbors, which diminish beyond the 5th nearest neighbor, with La exhibiting the strongest binding affinity, followed by Nd, Ce, and Pr. The nudged elastic band calculations indicate significant high barriers for the dissociation of 1st nearest neighbor vacancy-solute pairs for all fission products. The tracer diffusion coefficients of these fission products were derived in an Arrhenius form, with a magnetic correction that accounts for the high-temperature paramagnetic state. The significant trapping effect of vacancies caused by a very dilute concentration of fission products reduces vacancy mobility, potentially leading to modifications in point defect supersaturation, void nucleation, and swelling under irradiation. These represent critical challenges for irradiated cladding materials. The tracer diffusion coefficients indicate that Nd diffuses the fastest, followed by La, Ce, and Pr. Furthermore, this study provides essential insights for understanding fission product transport in cladding materials and informs future design strategies to mitigate fuel-cladding chemical interaction, ultimately enhancing nuclear reactor safety and performance.

Diffusion↗

Rover Sequencing and Visualization Program

The Rover Sequencing and Visualization Program (RSVP) is the software tool for use in the Mars Exploration Rover (MER) mission for planning rover operations and generating command sequences for accomplishing those operations. RSVP combines three-dimensional (3D) visualization for immersive exploration of the operations area, stereoscopic image display for high-resolution examination of the downlinked imagery, and a sophisticated command-sequence editing tool for analysis and completion of the sequences. RSVP is linked with actual flight-code modules for operations rehearsal to provide feedback on the expected behavior of the rover prior to committing to a particular sequence. Playback tools allow for review of both rehearsed rover behavior and downlinked results of actual rover operations. These can be displayed simultaneously for comparison of rehearsed and actual activities for verification. The primary inputs to RSVP are downlink data products from the Operations Storage Server (OSS) and activity plans generated by the science team. The activity plans are high-level goals for the next day s activities. The downlink data products include imagery, terrain models, and telemetered engineering data on rover activities and state. The Rover Sequence Editor (RoSE) component of RSVP performs activity expansion to command sequences, command creation and editing with setting of command parameters, and viewing and management of rover resources. The HyperDrive component of RSVP performs 2D and 3D visualization of the rover s environment, graphical and animated review of rover-predicted and telemetered state, and creation and editing of command sequences related to mobility and Instrument Deployment Device (IDD) operations. Additionally, RoSE and HyperDrive together evaluate command sequences for potential violations of flight and safety rules. The products of RSVP include command sequences for uplink that are stored in the Distributed Object Manager (DOM) and predicted rover state histories stored in the OSS for comparison and validation of downlinked telemetry. The majority of components comprising RSVP utilize the MER command and activity dictionaries to automatically customize the system for MER activities. Thus, RSVP, being highly data driven, may be tailored to other missions with minimal effort. In addition, RSVP uses a distributed, message-passing architecture to allow multitasking, and collaborative visualization and sequence development by scattered team members.

Cooper, Brian↗

Improved Self-Assembly of P3HT with Pyrene-Functionalized Methacrylates

A block copolymer with discotic liquid crystalline behavior was synthesized using Grignard metathesis polymerization (GRIM) and initiators for continuous activator regeneration atom transfer radical polymerization (ICAR-ATRP). A novel discotic liquid crystalline mesogen, 6-(pyren-1-yloxy)hexyl methacrylate (PyMA), comprises a block that is attached to regioregular poly(3- hexylthiophene) (rr-P 3 HT) generated by GRIM and subjected to end-group modification. Due to the continuous regeneration of Cu + in the reaction mixture in ICAR-ATRP compared to conventional methods, the synthesis was successfully performed with less catalyst. The purity and yield of the final product are increased by eliminating rigorous post-synthesis purification. Stacked pyrene units have contributed to the enhanced long-range π-π interactions and aligning of the P 3 HT block as observed in thin-film X-ray diffraction (XRD). Furthermore, field-effect mobilities in the order of 10 -2 cm 2 V -1 s -1 in bottom-gate, top-contact organic field-effect transistors (OFETs) suggest an enhancement in charge transport due to the discotic electron-rich pyrene units that help mitigate the insulating effect of the methacrylate backbone. The formation of uniform microdomains of P 3 HT-bpoly(PyMA) observed with tapping mode atomic force microscopy (TMAFM) on the channel regions of OFETs indicates the unique packing of the block copolymer in comparison to pristine P 3 HT. Thermotropic properties of the novel discotic mesogen in the presence and absence of P3HT were observed with both the poly(3-hexylthiophene)-b-poly(6-(pyren-1-yloxy)hexyl methacrylate) (P3HT-b-poly(PyMA)) block copolymer and poly(6-(pyren-1-yloxy)hexyl methacrylate) (poly(PyMA)) homopolymer using polarized optical microscopy (POM) and differential scanning calorimetry (DSC).

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Emperor's new clothes: Novel textile-based supercapacitors using sheep wool fiber as electrode substrate

Textile-based supercapacitors (TSCs) are being used to meet the ever-increasing demand for mobile, safe, and convenient energy sources to power personal electronic devices. To that end, the smart textiles used in wearable technology need to be made from highly conductive yarns that are easily manufacturable. To date, synthetic- and cellulosic-based yarns have been exclusively used for the fabrication of TSCs, while other yarns have not been explored. Here, we used conductive protein-based yarns for TSCs and report on the use of wool coated with Ti 3 C 2 T x MXene as a potential electrode material. To knit TSCs, wool and cotton yarns were coated with MXene flakes and their surfaces were characterized using Scanning Electron Microscopy (SEM) and X-Ray Photoelectron Spectroscopy (XPS). The electrochemical characterization was conducted to examine the performance of wool- and cotton-based MXene electrodes as substrates and determine charge storage and resistive behavior. These tests showed that wool TSCs exhibited more pseudocapacitive behavior, while cotton TSCs exhibited a wider current range. At a scan rate of 5 mV/s, cotton TSCs presented an areal capacitance of 823.9 mF/cm 2 while this value for the wool TSCs was 284 mF/cm 2 . The performance of yarns was also tested under various mechanical deformation conditions and after washing in order to assess the stability of TSCs. This study indicates the potential of protein-based yarns as electrode substrates for integration of MXene to fabricate smart textile-based devices.

Alyssa Grube↗

Surface-Initiated Atom Transfer Radical Polymerization Using Hydrogel Reactors

Atom transfer radical polymerization (ATRP) is a controlled radical polymerization method that enables the synthesis of tailored polymeric materials with low dispersity, highlighting its immense potential for green fabrication of advanced materials. However, its broader implementation is limited by challenges in product isolation, maintaining catalyst activity, and mitigating atmospheric sensitivity arising from oxygen-sensitive metal catalysts. Here, gelatin hydrogels (GHs) are introduced as a soft “reactor” matrix for interfacial ATRP, operating with minimal metal-catalyst loading while exhibiting possibly an organoreductive behavior. This strategy leverages activator regeneration via electron transfer through a ligand–metal charge-transfer (LMCT) mechanism to reduce oxidized metal catalysts within the GH network. Polymerization is evaluated by growing polymer brushes at an active interface formed between GHs swollen in monomer solution and an initiating surface, and sequential growth experiments confirmed that GH-mediated ATRP preserves living character. Under UV illumination, LMCT is activated, producing polymers both at the desired interface and within the GH bulk. UV–Vis spectroscopy revealed active reduction of Cu(II) to Cu(I) along with concentration-dependent complex formation, indicating dynamic coordination chemistry within the hydrogel. The redox-active arginine- and glutamic acid-rich gelatin backbone coordinates and reduces the metal center, enabling ATRP at ppm-level catalyst concentrations. While polymerization proceeds in GH-Cu(II) reactors, adding external mobile ligands to the GH results in longer polymer brushes. Here, the results reported here are exploratory. More experiments are needed to characterize polymer brush growth in GHs and compare it to conventional surface-initiated polymerization in solution.

Absorption↗

Countercurrent distribution of biological cells

Detailed physiochemical studies of dextran/poly(ethylene glycol) (PEG) two phase systems were carried out to characterize and provide understanding of the properties of the systems which determine cell partition and the electrophoretic behavior of phase drops responsible for electric field driven phase separation. A detailed study of the electrostatic and electrokinetic potentials developed in these systems was carried out. The salt partition was examined both in phase systems and with pure polymer solutions via equilibrium dialysis and mechanism of sulfate, chloride and phosphate partition shown to be exclusion by PEG rather than binding by dextran. Salt partition was shown to have a strong effect on the polymer compositions of the phases as well, an effect which produces large changes in the interfacial tension between them. These effects were characterized and the interfacial tension shown to obey a power law with respect to its dependence on the length of the tie line describing the system composition on a phase diagram. The electrostatic potential differences measured via salt bridges were shown to obey thermodynamic predictions. The electrophoretic mobilities measured were utilized to provide a partial test of Levine's incomplete theory of phase drop electrophoresis. The data were consistent with Levine's expression over a limited range of the variables tested.

Brooks, D. E.↗

A Safety-Driven Approach to Exploring and Comparing Air Traffic Management Concepts for Enabling Urban Air Mobility

There is broad recognition that the high tempo and density of Urban Air Mobility (UAM) operations will require identifying new Air Traffic Management (ATM) concepts to safely integrate UAM air traffic into the airspace alongside existing air traffic. However, the simulation models used to compare ATM concepts today are difficult to apply during the early stages of concept development and do not offer enough support in identifying potential new concepts. In addition, they have limited ability to evaluate ATM concepts in terms of safety, security, and other key emergent properties. Instead of using simulation to evaluate ATM concepts, this paper demonstrates how a safety-driven systems engineering approach based on Systems-Theoretic Accident Model and Processes (STAMP) can be used to design properties such as safety into an ATM system from the earliest stages of development. Using a hazard analysis technique called Systems-Theoretic Process Analysis (STPA), system requirements and the desired ATM behavior are derived. As an example, two possible ATM concepts to implement that behavior are compared to identify their safety-related benefits and tradeoffs. This new approach enables (1) systematic exploration of alternative ATM concepts and (2) identification of the safety-related tradeoffs between concepts as early as possible in the development process.

system safety↗

Sulfur Polymers as Flexible Interfacial Additives for Low Stack-Pressure Solid-State Lithium-Ion Batteries

Solid-state batteries (SSBs) fabricated using sulfide solid electrolytes (SSEs) typically require cell stack-pressures in the range of tens to hundreds of megapascals to maintain effective interfacial contact and lithium-ion mobility across the full cell stack. These relatively high cell stack-pressures necessarily require additional cell components that reduce the delivered volumetric and gravimetric capacities of SSBs. This work has developed a novel sulfur polymer (polyS) that improves lithium-ion conductivity in SSBs at low cell stack-pressures, thereby directly targeting this technological limitation. Specifically, this work shows that polyS can be combined with the argyrodite Li6PS5Cl (LPSC) to form a stable composite SSE. By combining LPSC particles with a flexible additive that enhances interfacial contact at low pressures, this new polyS LPSC composite SSE material greatly improves ionic conductivity at cell stack-pressures below 2.0 MPa in comparison to conventional LPSC composites. Furthermore, this polyS LPSC composite can be used to fabricate a full SSB that cycles reversibly at only 1.6 MPa. Finally, this composite SSE exhibits self-healing behavior when combined with a lithium metal electrode, wherein lithium dendrites are oxidized to form passivating Li2S species that recover the cell from shorting.

ENERGY STORAGE↗

Multiscale Explanation of the Missing Gallium Vacancy in Gallium Arsenide

Irradiation of gallium arsenide (GaAs) produces immobile vacancies and mobile interstitials. Yet, after decades of experimental investigation, the immobile Ga vacancy continues to evade detection, raising the question: where is the Ga vacancy? Static first-principles calculations predict a Ga vacancy should be readily observed. We find that short-time dynamical evolution of primary defects is the key to explaining this conundrum. Using a dynamical multiscale atomistically informed device engineering (AIDE) method, we discover that during the initial displacement damage, the Ga vacancy (3-/2-) defect level pins the Fermi level near the midgap, producing oppositely charged vacancies and interstitials. Driven by Coulomb attraction, fast As interstitials preferentially annihilate Ga vacancies. The Ga vacancy population plummets below detectable limits—and the now unpinned Fermi level recovers—before being experimentally observed. This dynamical model solves the mystery of the missing Ga vacancy and reveals the importance of a multiscale approach to explore the dynamical chemical behavior in experimentally inaccessible short-time regimes.

Diaz, Leopoldo [Sandia National Laboratories (SNL-↗