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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2026

The Contaminant Footprint of Landed Spacecraft: Toward an Inventory and Modelling Framework

All spacecraft generate and carry contaminants, i.e., unwanted and potentially harmful material. When a spacecraft lands and operates in near-vacuum, as onto Earth’s Moon, it introduces contaminants into its environment that may compromise mission science objectives and engineering performance. Contamination of solar system bodies may irrevocably degrade targets of unique value to planetary scientists, for instance, as lunar landed spacecraft introduce propellant effluents into the otherwise pristine ice of the Moon’s permanently shadowed regions. NASA’s planetary protection discipline seeks to ensure that solar system bodies are not contaminated, for scientific purposes, by terrestrial material (i.e., forward contamination). This interest aligns with planetary science interest in mitigating the transport of terrestrial contaminants onto solar system bodies and in controlling types of contamination that could compromise the scientific value of samples or measurements. NASA, and other entities that practice planetary science, have compelling and multidisciplinary interests in the preservation of special regions and sampling sites of high scientific value – including lunar permanently shadowed regions (PSRs) – from inadvertent contamination by any spacecraft, and in understanding the contamination of such regions by all spacecraft. Organic molecular contamination here represents a primary threat. Organic molecules will be introduced to solar system bodies by nominal landed spacecraft and crew processes – including by the action of descent and ascent engines; natural materials outgassing; and crew environmental and life support system sources. Molecular contaminants can also travel in the free-molecular sense at global scale across near-vacuum bodies, including into regions where they may be permanently trapped. This presentation will address a high-level study to identify sources of contaminants – in particular, organic material – generated by landed spacecraft along with the transport vectors by which these contaminants can reach sites of scientific interest on bodies like the Moon. A vision for an integrated modeling framework for the organic contamination footprint of spacecraft missions, individually and collectively, will also be described and presented along with initial conclusions related to organic molecular transport.

Gas Dynamics↗
DOE OSTI2026

Weak, shallow, dry convection over Angola increases offshore stratocumulus cloud droplet number concentrations

Boundary-layer cloud interactions involving shortwave-absorbing aerosols remain one of the least understood aerosol influences on climate. Here, we find the highest stratocumulus cloud droplet number concentrations over the southeast Atlantic occur when agricultural fires coincide with synoptically-weakened surface warming over Angola, occurring June-early August. Dry convection fills a shallow continental boundary layer with smoke, and a nighttime (local solar time 2-9) land breeze transports the aerosol into the marine boundary layer. Offshore aerosol transport is strengthened by low-level easterlies from a continental pressure high southeast of Angola. Simultaneously, the South Atlantic subtropical high is weaker, allowing extensive dispersal of aerosol offshore into the boundary layer, obscuring cloud brightening from shipping. Meteorological co-variation at synoptic scales compensates for cloud brightening by the smoke. Outgoing shortwave radiation increases by 15–20% of the monthly mean in June and July when offshore droplet numbers are less but the stratocumulus deck is more developed.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2012

Returning an Entire Near-Earth Asteroid in Support of Human Exploration Beyond Low-Earth Orbit

This paper describes the results of a study into the feasibility of identifying, robotically capturing, and returning an entire Near-Earth Asteroid (NEA) to the vicinity of the Earth by the middle of the next decade. The feasibility of such an asteroid retrieval mission hinges on finding an overlap between the smallest NEAs that could be reasonably discovered and characterized and the largest NEAs that could be captured and transported in a reasonable flight time. This overlap appears to be centered on NEAs roughly 7 m in diameter corresponding to masses in the range of 250,000 kg to 1,000,000 kg. The study concluded that it would be possible to return a approx.500,000-kg NEA to high lunar orbit by around 2025. The feasibility is enabled by three key developments: the ability to discover and characterize an adequate number of sufficiently small near-Earth asteroids for capture and return; the ability to implement sufficiently powerful solar electric propulsion systems to enable transportation of the captured NEA; and the proposed human presence in cislunar space in the 2020s enabling exploration and exploitation of the returned NEA. Placing a 500-t asteroid in high lunar orbit would provide a unique, meaningful, and affordable destination for astronaut crews in the next decade. This disruptive capability would have a positive impact on a wide range of the nation's human space exploration interests. It would provide a high-value target in cislunar space that would require a human presence to take full advantage of this new resource. It would offer an affordable path to providing operational experience with astronauts working around and with a NEA that could feed forward to much longer duration human missions to larger NEAs in deep space. It represents a new synergy between robotic and human missions in which robotic spacecraft would retrieve significant quantities of valuable resources for exploitation by astronaut crews to enable human exploration farther out into the solar system. The capture, transportation, examination, and dissection of an entire NEA would provide valuable information for planetary defense activities that may someday have to deflect a much larger near-Earth object. Transportation of the NEA to lunar orbit with a total flight time of 6 to 10 years would be enabled by a ~40-kW solar electric propulsion system with a specific impulse of 3,000 s. The flight system could be launched to low-Earth orbit (LEO) on a single Atlas V-class launch vehicle, and return to lunar orbit a NEA with at least 28 times the mass launched to LEO. Longer flight times, higher power SEP systems, or a target asteroid in a particularly favorable orbit could increase the mass amplification factor from 28-to-1 to 70-to-1 or greater. The NASA GRC COMPASS team estimated the full life-cycle cost of an asteroid capture and return mission at approx.$2.6B.

asteroid mining↗
NASA NTRS2026

Mechanical Properties of Carbon Fiber Reinforced Composites Exposed to Cryogenic Conditions and Space Radiation via Simulation and Testing

As NASA missions extend beyond low Earth orbit, increasing reliance is placed on carbon fiber reinforced polymer (CFRP) composites for spacecraft structures where mass efficiency, durability, and long-term reliability are critical. In service, these materials are subjected to a combination of ultraviolet radiation, vacuum, ionizing radiation, atomic oxygen, and extreme thermal excursions under sustained mechanical loading. Flight systems such as the Boeing Starliner and SpaceX Dragon employ external composite structures that will experience these environments for extended durations. Although prior spaceflight and ground studies have reported limited changes in bulk mechanical properties, the synergistic effects of these environments on composite microstructure, particularly at the fiber matrix interphase, remain insufficiently characterized and represent a potential qualification and reliability risk. This study investigates the effects of short-term cryogenic exposure on a radiation shielding carbon epoxy composite, SC2020, as a ground-based analog for space relevant thermal extremes. The SC2020 material system has previously flown on the International Space Station under the Materials International Space Station Experiment (MISSE) program. Composite specimens were exposed to liquid nitrogen for 6 and 24 hours and evaluated using a multiscale characterization framework that combined ASTM D3039 tensile testing, Atomic Force Microscopy (AFM) based interphase analysis, and helium gas permeability measurements. Tensile testing showed no statistically significant or permanent degradation in global strength or modulus following cryogenic exposure. In contrast, AFM measurements revealed reductions in interphase modulus, weakened adhesion, and increased nanoscale heterogeneity, indicating localized degradation mechanisms not captured by conventional bulk testing. Gas permeability measurements showed a progressive increase in helium diffusion with exposure duration, consistent with micro-void formation or partial interfacial debonding. The results indicate that cryogenic exposure initiates degradation at the fiber matrix interphase while leaving global mechanical properties largely unchanged over short durations. These findings underscore the importance of multiscale diagnostics for identifying early-stage damage mechanisms that may influence long term performance and qualification margins for spaceflight composite structures. The data presented establish a cryogenic baseline for comparison with forthcoming MISSE flight exposure results and support ongoing NASA Established Program to Stimulate Competitive Research (EPSCoR) efforts aimed at improving composite qualification methodologies, risk assessment, and reliability prediction for space environments.

composite reliability↗
DOE OSTI2026

Semi-Transparent Perovskite Solar Cells in a Stacked Tandem Module: Cooperative Research and Development Final Report, CRADA Number CRD-19-00810

This project seeks to develop device design, materials composition, and processing tools and parameters to fabricate semi-transparent perovskite solar cells and modules for application in stand-alone products or added to other solar cells in a mechanically stacked tandem configuration. This technology presents significant advanced manufacturing challenges and opportunities in getting to scale, including development of perovskite inks, scalable perovskite and heterojunction deposition and annealing processes, heterojunction composition, transparent electrode composition and deposition process, anti-reflection layer composition and deposition process, and cell to module integration processes. Modification 5: The proposed project seeks to develop device design, materials composition, and processing tools and parameters to fabricate semi-transparent perovskite solar cells and modules for application in stand-alone products or added to other solar cells in a mechanically-stacked tandem configuration. This technology presents significant advanced manufacturing challenges and opportunities in getting to scale, including development of perovskite inks, scalable perovskite and heterojunction deposition and annealing processes, heterojunction composition, transparent electrode composition and deposition process, passivation layers including in module scribes, anti-reflection layer composition and deposition process, and cell to module integration processes. Advanced metrology and characterization will be performed on perovskite films, cells and module. Furthermore, we will examine module or materials recycling for circular economy considerations. Modifcation 6: Gigahertz frequency microwave pump-probe spectroscopies are highly sensitive to thin film semiconductor photoconductivity of individual and stacks of layers that comprise perovskite solar cells. As such, these techniques will be used to qualify reproducibility and quality correlations during the manufacturing process. Modification 7: Mechanical adhesion of top contacts within perovskite modules significantly impacts the durability of the module when exposed to accelerated degradation testing. The adhesion between the perovskite/transport layer interface and the transport layer/top contact interface are both very sensitive small changes in processing. ALD processing conditions of the transport layer will be tuned to optimize the mechanical adhesion within the perovskite module stack.

14 SOLAR ENERGY↗
NASA NTRS2026

Development of a One-Domain Volume-Averaged Navier–Stokes Solver

The interaction between a high-enthalpy flow and a thermal protection material is inherently multiscale and multiphysics. In conventional aerothermal analyses, the external flow and material response are generally modeled using separate computational domains coupled through boundary conditions at the material surface. Although this approach has supported many practical applications, it requires assumptions about the location and behavior of the interface and may become difficult to apply when material decomposition, internal reactions, and surface recession substantially alter the porous structure. This report presents the development of a one-domain formulation in which the free-fluid and porous-material regions are represented within a single computational domain. The formulation is based on the volume-averaged Navier–Stokes (VANS) equations, derived from the governing equations for reacting, compressible flow and condensed material. Volume averaging transfers the influence of the unresolved material microstructure to the macroscale equations through effective transport properties, interfacial source terms, and dispersion fluxes. Particular attention is given to regions in which porosity and permeability vary rapidly, including the diffuse transition between a porous material and the surrounding fluid. The resulting equations are implemented in the Porous-material Analysis Toolbox based on OpenFOAM (PATO). The report describes the pressure–velocity coupling strategy used by the solver, examines spatial filtering techniques for deriving effective properties, and evaluates the influence of a smoothly varying interface permeability. Numerical demonstrations include canonical porous-flow configurations, a flow-tube configuration representative of FiberForm® permeability experiments, and the oxidation of a porous carbon material. The purpose of this work is to establish a mathematical and computational foundation for a unified treatment of flow and thermal protection material response. The present formulation is intended to support the progressive inclusion of additional physical processes, including multicomponent transport, finite-rate gas–surface chemistry, pyrolysis, internal oxidation, and material recession. It also provides a framework for connecting pore-scale simulations and microstructural characterization with macroscale aerothermal-response calculations. This report is intended for researchers and engineers working in computational fluid dynamics, porous-media transport, material response, and thermal protection system modeling. It documents both the theoretical development and the initial numerical assessment of the one-domain approach, while identifying the closure of effective and dispersion terms as an important subject for continued investigation.

Ablation↗
NASA NTRS2012

Spacecraft Conceptual Design for Returning Entire Near-Earth Asteroids

In situ resource utilization (ISRU) in general, and asteroid mining in particular are ideas that have been around for a long time, and for good reason. It is clear that ultimately human exploration beyond low-Earth orbit will have to utilize the material resources available in space. Historically, the lack of sufficiently capable in-space transportation has been one of the key impediments to the harvesting of near-Earth asteroid resources. With the advent of high-power (or order 40 kW) solar electric propulsion systems, that impediment is being removed. High-power solar electric propulsion (SEP) would be enabling for the exploitation of asteroid resources. The design of a 40-kW end-of-life SEP system is presented that could rendezvous with, capture, and subsequently transport a 1,000-metric-ton near-Earth asteroid back to cislunar space. The conceptual spacecraft design was developed by the Collaborative Modeling for Parametric Assessment of Space Systems (COMPASS) team at the Glenn Research Center in collaboration with the Keck Institute for Space Studies (KISS) team assembled to investigate the feasibility of an asteroid retrieval mission. Returning such an object to cislunar space would enable astronaut crews to inspect, sample, dissect, and ultimately determine how to extract the desired materials from the asteroid. This process could jump-start the entire ISRU industry.

solar electric propulsion↗
DOE OSTI2025

Probing the role of local tunnel variations in early-stage lithiation of α-MnO₂ nanowires via in situ TEM

Understanding lithium-ion transport in tunnel-structured manganese oxides is essential for designing high-performance lithium-ion battery electrode materials. Here, we elucidate the early-stage lithiation mechanism of potassium-stabilized α-MnO 2 nanowires using in situ transmission electron microscopy (TEM) coupled with electron energy-loss spectroscopy (EELS), high-resolution TEM (HRTEM), and geometric phase analysis (GPA). Real-time TEM imaging reveals clear volume expansion at the reaction front, while EELS analysis uncovers lithium-ion diffusion far beyond this region, where no visible expansion is observed, indicating fast, defect-assisted transport. GPA and HRTEM analyses show that localized tensile and compressive strain fields, originating from pre-existing local tunnel structural variations, persist after lithiation. The tensile-strained regions enable lithium-ion insertion with minimal lattice distortion, offering additional free volume that facilitates rapid lithium-ion accommodation ahead of the structural transformation. Our results demonstrate a local tunnel variation-mediated fast diffusion pathway that precedes bulk reaction, underscoring the critical role of local strain in enabling early-stage lithium transport. Given the structural versatility of MnO 2 and its ability to accommodate diverse atomic arrangements beyond the well-known tunnel phases (β-, γ-, δ-, λ-, R-phases), our findings highlight the importance of understanding and engineering local structural environments. This work provides fundamental insights into the interplay between defects, strain, and ion dynamics, and presents defect engineering as a promising approach to enhance both rate performance and structural stability in manganese-based cathodes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Activating magnetite ores for aqueous ironmaking at high current densities

Low-temperature electrochemical cells reducing iron oxides to metal in alkaline electrolytes can support fully electrified steelmaking processes. Previous studies on these cells have primarily focused on high-surface-area hematite, Fe 2 O 3 , reactants whereas attempts to reduce suspensions of magnetite, Fe 3 O 4 —one of the two feedstocks for existing ironmaking reactors—have generally been limited to low rates of reaction (<30 mA cm −2 ). Here, in this study, we control the crystalline domain size of Fe 2 O 3 and Fe 3 O 4 particles in 10 M NaOH electrolytes to study how the nanoscale morphology of oxides controls the rate of electrochemical ironmaking. Rotating-ring disk electrode measurements of Fe 2+ , in situ Raman spectroscopy of the electrode surface, and ex situ electron microscopy were consistent with a hypothesized passivation process at Fe 3 O 4 surfaces that may prevent the continuous formation of soluble intermediates. Sufficiently small (<100 nm diameter) oxide particles yielded Fe partial current densities >160 mA cm −2 , a fivefold increase relative to previously reported rates for Fe 3 O 4 suspensions and comparable to active Fe 2 O 3 . Electron microscopy revealed that electrodeposited films were composed of micron-scale crystalline Fe domains with a porous film of Fe 3 O 4 nanoparticles and supports a model where Fe is grown primarily from soluble Fe 2+ intermediates. Based on these insights, inactive blast-furnace-grade iron-oxides were transformed into high surface area nanoparticles (1.6 to 229.2 m 2 g −1 ) via reprecipitation, leading to a ninefold enhancement in faradaic efficiency and an Fe partial current density of 120 mA cm −2 . When integrated with chlor-iron cells producing reagents for reprecipitation, this approach could lead to a cost-competitive process for electrochemical ironmaking from industrially relevant feedstocks.

TEM↗
DOE OSTI2025

CASM Monte Carlo: Calculations of the thermodynamic and kinetic properties of complex multicomponent crystals

Monte Carlo techniques play a central role in statistical mechanics approaches that connect macroscopic thermodynamic and kinetic properties to the electronic structure of a material. This paper describes the implementation of Monte Carlo techniques for the study of multicomponent crystalline materials within the Clusters Approach to Statistical Mechanics (CASM) software suite, and demonstrates their use in model systems to calculate free energies and kinetic coefficients, study phase transitions, and construct phase diagrams from first principles. Many crystal structures are complex, with multiple sublattices occupied by differing sets of chemical species, along with the presence of vacancies or interstitial species. This imposes constraints on concentration variables, the form of thermodynamic potentials, and the values of kinetic transport coefficients. The framework used by CASM to formulate thermodynamic potentials and kinetic transport coefficients accounting for arbitrarily complex crystal structures is presented and demonstrated with examples of increasing complexity. Additionally, an overview of the capabilities of the CASM software specific to Monte Carlo methods is given, and a new CASM software package is introduced, casm-flow, which helps automate the setup, submission, management, and analysis of Monte Carlo simulations.

Cluster expansion↗
DOE OSTI2026

Dissecting Disorder: Defect-Driven Structural Complexity in Layered Li3InCl6 Solid Electrolyte

Halide solid electrolytes have emerged as promising candidates for solid-state batteries owing to their high oxidative stability and ionic conductivity. Among them, Li3InCl6 (LIC) has attracted significant attention. However, diffraction patterns of LIC synthesized via different methods exhibit distinct differences particularly at low-angle reflectionsindicative of underlying structural disorder. These variations are attributed to deviations from ideal crystallographic order, especially stacking faults, whose impact on structure and ion transport remains poorly understood. Here, we identify and quantify stacking faults in LIC samples prepared under different synthetic conditions. Using X-ray diffraction and time-of-flight neutron diffraction, we construct and refine stacking fault models that accurately reproduce the experimental diffraction features. LIC samples with higher degrees of stacking faults exhibit only negligible differences in ionic conductivities and activation energies. This indicates that stacking faults have a limited impact on altering the Li+ diffusion pathway along the c-axis, likely due to the high concentration of vacancies in the In layers, while Li+ diffusion remains nearly unchanged in the ab-plane. Our results account for the observed differences in diffraction patterns across samples and provide a quantitative assessment of faulting probabilities and stacking sequences. The insights gained from this study are expected to be broadly applicable to other layered halide solid electrolytes and contribute to a deeper understanding of the role of structural disorder in ion transport.

Liu, Jue [ORNL] (ORCID:000000024453910X)↗
DOE OSTI2025

Improving Ionic Conformality Across Polymer Electrolyte|Electrode Interfaces

Maintaining uniform ionic transport at electrode|electrolyte interfaces, i.e., ionic conformality, remains challenging in polymer electrolyte (PE)-based solid-state batteries. Morphological conformality does not necessarily imply ionic conformality. In PEs, which typically consist of a mechanically supporting component and distinct ionically conductive components, the rearrangement or depletion of mobile ion-conductive domains at interfaces can disrupt ionic transport pathways. Such localized ionic depletion contributes to interfacial instability and capacity degradation in high-voltage lithium-metal batteries. Herein, an electrolyte design approach aimed at minimizing interfacial heterogeneities is demonstrated through compositional adjustments, characterized by spatially resolved structural and chemical X-ray techniques and NMR diffusometry to elucidate ion transport dynamics. This approach improves ionic conformality at electrode interfaces, enhancing cycling stability in Li||LiNi 0.8 Co 0.1 Mn 0.1 O 2 (NMC811) coin and pouch cells cycled at high voltages. These results contribute to understanding interfacial behaviors in multiphase PEs and inform strategies for improving stability across solid-state battery interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Benchmarking of ENDF/B-VIII.1 Thermal Scattering Library for Hydrogen

In correctly characterizing the energy and momentum transfer at thermal and cold energies between neutrons and its interacting medium, thermal scattering libraries, which details energy states due to the intra- and inter-molecular bond effects for the medium materials, are applied in place of free-gas cross section libraries in a particle transport simulation code. They are essential to the neutron performance of a neutron facility like SNS, where thermalized neutrons from 20 K liquid hydrogen and ambient (~300 K) water are transported to the beamlines for neutron scattering experiments in studying materials. Recently, a new version of thermal scattering library for parahydrogen and orthohydrogen at 14-20 K was developed and to be released in ENDF/B-VIII.1. It is, therefore, important to benchmark its impacts on the prediction of moderator performance due to the updates in the thermal scattering library. In this study, the recent ENDF/B-VIII.1 thermal scattering library was compared to the current ENDF/B-VII.1 one in the neutron performance calculations for the decoupled and coupled hydrogen moderators at SNS under theorized and real working conditions. In addition, the predictions using both thermal scattering libraries were benchmarked to the measurements of moderator performance. The consistency between the libraries was observed mostly for parahydrogen and the difference in orthohydrogen at cold neutron energies was noted.

Lu, Wei [Oak Ridge National Laboratory (ORNL), Oak↗
DOE OSTI2026

Visualizing Crystallization Dynamics and Transformation Pathways of Disordered Rocksalt Oxides During Thermally Activated Sol–Gel Synthesis

Sol–gel synthesis is a wet-chemical processing route for fabricating functional materials with control over composition and microstructure at relatively low temperatures compared to conventional solid-state synthesis. While sol–gel process initiates with intermixed molecular precursors, the early-stage nucleation pathways are insufficiently understood. Here, in this study, the chemical and structural transformation of ion disordered rocksalt (DRX) Li 1.2 Mn 0.4 Ti 0.4 O 2 (LMTO), a promising cathode material for lithium batteries, is studied by multiscale characterizations. In situ heating transmission electron microscopy (TEM) using a liquid cell visualizes and identifies crystallization pathways at the nanoscale. While some regions follow a classical multi-step transition through thermodynamically stable intermediates, others exhibit a kinetic shortcut via a localized amorphous matrix to directly form the DRX structure. Macroscale Fourier transform infrared spectroscopy corroborates the findings and reveals that transition metal ions are more strongly incorporated into the acetate-coordinated network than lithium. Although in situ heating TEM captures diverse local transformation pathways, in situ synchrotron X-ray diffraction indicates that the macroscopic transformation proceeds predominantly through spinel LMTO and lithium titanates toward DRX-LMTO. The findings uncover the spatiotemporal chemical and structural transformations in sol–gel derived DRX-LMTO materials, and call for fine-tuning of such sol–gel chemistries to manipulate the crystallization pathways and achieve target material homogeneity more efficiently.

cathode material↗
NASA NTRSDate not supplied

Thermal Vacuum Testing of the Cryostat Heat Removal System for COSI SMEX

The Cryostat Heat Removal System (CHRS) of the Compton Spectrometer and Imager (COSI) consists of cryocooler, three transport aluminum ammonia Constant Conductance Heat Pipes (CCHP), three radiators with CCHP spreaders and Cryocooler Control Electronics (CCE) attached to a separate radiator. A Thermal Vacuum (TVAC) test was conducted at NASA Goddard Space Flight Center to characterize the integrated COSI CHRS in the flat configuration. This presentation summarizes the measured COSI CHRS performance along with lessons learned.

Pipes↗
NASA NTRSDate not supplied

Numerical Predictions of the Flow and Heat Transfer Characteristics in the Film Boiling Regime During Tube Quenching

Cryogenic fluid management plays a major role in refueling of spacecrafts while in space for NASA’s future human space exploration missions. Due to the low boiling points of cryogens, storage, transport and handling of these fluids becomes difficult and may result in inefficient operation of the space propulsion systems. For refueling applications in space, the cryogenic fluids have to be transported across different locations and hence, the transfer of cryogenic fluids through pipes become critical. The cryogenic chill-down process is characterized by different regimes of flow boiling, viz., film boiling, transition boiling and nucleate boiling. The prediction of these regimes in a single CFD framework available in the literature is challenging and the present work attempts to address this challenge by initially modeling the film boiling regime accurately and to incorporate an user-defined function for transition and nucleate boiling at a later stage. Hence, the aim of the present work is to numerically model and validate the film boiling regime of the chilldown curve for liquid nitrogen experiments available in the literature. The validations are carried out at different inlet mass fluxes to have a robust simulation methodology. A dispersed mixture model is used to predict the vapor-liquid interface dynamics with the phase change phenomena modeled using the Lee model.

line chilldown↗
DOE OSTI2025

Chemical Bond Covalency in Superionic Halide Solid‐State Electrolytes

Abstract Halide solid‐state electrolytes (SSEs) are promising superionic conductors with high oxidative stability and ionic conductivity, making them attractive for all‐solid‐state lithium‐ion batteries. However, most studies have focused on ion‐stacking structures, overlooking the role of bond characteristics in ionic transport. Here, we investigate bond dynamics and the superionic transition (SIT) in bromide electrolyte, Li 3 InBr 6 , using synchrotron X‐ray techniques and ab initio molecular dynamics (AIMD) simulations. We demonstrate that the SIT in halide SSEs is driven by a thermally induced transition in bonding character (ionic to covalent) rather than a change in crystal phase. AIMD simulations further reveal enhanced Li⁺ diffusion and collective anion motion at elevated temperatures. Expanding our study to Li 3 LnBr 6 (Ln = Gd, Tb, Ho, Tm, and Lu), we confirm the widespread occurrence of SIT in this material class, with Li 3 GdBr 6 exhibiting the highest ionic conductivity (5.2 mS cm −1 at 298 K). More importantly, the ionic‐covalent transition is highly tunable through electrolyte modifications, such as cation/anion substitution and synthesis methods. Our findings provide a new perspective on ionic transport, highlighting the critical role of chemical bond characteristics in halide SSEs.

Chemistry↗