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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Luminescent and Magnetic Tb-MOF Flakes Deposited on Silicon

The synthesis of a terbium-based 2D metal–organic framework (MOF), of formula [Tb(MeCOO)(PhCOO) 2 ] (1), a crystalline material formed by neutral nanosheets held together by Van der Waals interactions, is presented. The material can be easily exfoliated by sonication and deposited onto different substrates. Uniform distributions of Tb-2D MOF flakes onto silicon were obtained by spin-coating. We report the luminescent and magnetic properties of the deposited flakes compared with those of the bulk. Complex 1 is luminescent in the visible and has a sizeable quantum yield of QY = 61% upon excitation at 280 nm. Photoluminescence measurements performed using a micro-Raman set up allowed us to characterize the luminescent spectra of individual flakes on silicon. Magnetization measurements of flakes-on-silicon with the applied magnetic field in-plane and out-of-plane display anisotropy. Ac susceptibility measurements show that 1 in bulk exhibits field-induced slow relaxation of the magnetization through two relaxation paths and the slowest one, with a relaxation time of τ lf ≈ 0.5 s, is assigned to a direct process mechanism. The reported exfoliation of lanthanide 2D-MOFs onto substrates is an attractive approach for the development of multifunctional materials and devices for different applications.

2D MOFs↗
DOE OSTI2022

Mesocrystalline Ordering and Phase Transformation of Iron Oxide Biominerals in the Ultrahard Teeth of Cryptochiton stelleri

Biological organisms naturally synthesize complex, hierarchical, multifunctional materials through mineralization processes at ambient conditions and under physiological pH. One such example is the ultrahard and wear-resistant radular teeth found in mollusks, which are used to scape against the rock to feed on algae. Herein, the biologically controlled structural development of the hard, outer magnetite-containing shell of the chitin teeth is revealed. Specifically, the formation of a series of mesocrystalline iron oxide phases, templated by chitin-binding proteins, is identified. The initial domains, consisting of ferrihydrite mesocrystals with a spherulite-like morphology, undergo a solid-state phase transformation to form magnetite while maintaining mesocrystallinity, likely via a shear-induced solid-state reaction, without any noticeable architectural changes. Subsequent growth via Ostwald ripening leads to nearly single-crystalline rod-like elements. In addition, an interpenetrating organic matrix is identified that, at early stages of tooth development, potentially contains iron-binding proteins that guide the self-assembly of the mesocrystalline mineral and influence the preferred orientation of the later-formed magnetite nanorods, which ultimately determines the mechanical behavior of the mature chiton teeth.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The effect of chemical functional groups on the octane sensitivity of fuel blends for spark-ignited and multimode engines

We report the octane sensitivity of fuel blends containing blendstocks of diverse chemical functionalities blended in concentrations up to 20% by volume into BOBs (Blendstocks for Oxygenate Blending). This study focuses on the blendstocks containing functional groups which lack reliable octane number data. The effects on octane sensitivity of blends of cyclopropanes, alkyl carbonates, oxiranes, alcohols, ketones, esters, nitrogen-containing compounds, cyclic and olefinic hydrocarbons, multifunctional materials containing combinations of these functionalities, and the co-blends of the blendstocks with ethanol in a BOB have been evaluated. Octane sensitivity of the blends containing functional groups that haven’t been evaluated before are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Effect of fiber sizing and glass fiber laminate hybridization on vibration damping and mechanical properties of banana fiber reinforced polypropylene composites

Modern automotive applications demand lightweight, multifunctional materials to reach mileage goals and natural fiber reinforced composites (NFRCs) are one of the classes of materials proposed as a solution. NFRCs exhibit good vibration damping properties and have low density, but are often limited by processing challenges, poor-fiber matrix compatibility and variable performance. Herein, we investigate non-woven wet-lay of comingled banana fiber (BF), recycled glass fiber (rGF), and polypropylene (PP) fibers to in situ sizing and preparation of composite feedstocks for compression molding. BF and rGF hybrids were prepared by stacking rGF layers during compression molding to produce composites with various fiber ratios. The effect of fiber content, in-situ sizing and ratio of BF to rGF on tensile, flexural and vibration damping performance are investigated. Key results are the significant increase in tensile strength by in situ sizing (40 % sized at 60 wt% BF) and in flexural modulus (+58 % sized at 60 wt% BF) and flexural strength (+41 % sized 60 wt% BF) compared to the unsized equivalent. For BF-rGF hybrid composites with40 wt% total fiber content, flexural strength and modulus were improved by 51 % and 231 % respectively for a 1:1 ratio BF:rGF compared to BF reinforced system. Lastly, identifying the cross-over point where damping and stiffness are optimized for a hybrid composite. These findings demonstrate that these composites can be used as alternative to synthetic fiber or mineral filled composites in automotive applications, particularly where weight reduction, vibration damping and stiffness are desired.

Banana fiber↗
DOE OSTI2026

A synergistic approach to improve the cellulose nanofibril dispersion in poly(lactic acid) composites as feedstocks for extrusion-based additive manufacturing

Hybrid fiber-reinforced polymer composites (HFRPs) are multifunctional materials that bear more than one characteristic benefit. In this study, hybrid cellulose fibers, e.g., pulp fiber (PF) and cellulose nanofibril (CNF), were used for reinforcing poly(lactic acid) (PLA). A synergistic approach was applied to disperse CNF. The low-surface-tension solvent (ethanol), together with PF templating, assisted the dispersion of CNF in PLA. The HFRP achieved a higher tensile strength (∼70 MPa, 29% increase from PLA) and modulus (∼7 GPa, 46% increase from PLA), as well as a higher heat deflection temperature (∼60℃, 6℃ increase compared to neat PLA), compared to single-reinforcement FRPs. Additionally, the formulation was demonstrated to be potentially suitable for large-scale additive manufacturing.

Bista, Bivek [University of Maine]↗
DOE OSTI2021

Damage detection through Förster Resonance Energy Transfer in mechanoresponsive polymer nanocomposites

Polymer nanocomposites offer design solutions to control and tune optical, conductive, topological, and thermomechanical properties of advanced and multifunctional materials. Because of their ubiquitous nature, methodologies to diagnose failure or structural changes in the nanocomposites are of significant interest. Herein, we report a nanocomposite system loaded with quantum dots and coumarin-modified carbon nanotubes that transduce mechanical force into fluorescence at a strain, for the first time, as low as 7.5%. Our comprehensive studies detail the optical, morphological, and thermomechanical properties of these nanocomposites to establish the fundamental reason behind the activation of fluorescence. Here our results indicate that bare carbon nanotubes can irreversibly quench the fluorescence from quantum dots and that the coumarin-modified carbon nanotubes mitigate the quenching through Förster Resonance Energy Transfer. Next, the application of force to the sample changes the quantum dot-carbon nanotube spacing as well as the carbon nanotube morphology to activate fluorescence in the nanocomposite. Overall, this force activation of fluorescence can serve as a general strategy for the development of a new class of mechano-responsive nanocomposites that impart polymeric materials with desirable functionalities including damage sensing and mechanical strength.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Room-Temperature Ferroelectric Epitaxial Nanowire Arrays with Photoluminescence

The development of large-scale, high-quality ferroelectric semiconductor nanowire arrays with interesting light-emitting properties can address limitations in traditional wide-bandgap ferroelectrics, thus serving as building blocks for innovative device architectures and next-generation high-density optoelectronics. Here, we investigate the optical properties of ferroelectric CsGeX 3 (X = Br, I) halide perovskite nanowires that are epitaxially grown on muscovite mica substrates by vapor phase deposition. Detailed structural characterizations reveal an incommensurate heteroepitaxial relationship with the mica substrate. Furthermore, photoluminescence that can be tuned from yellow-green to red emissions by varying the halide composition demonstrates that these nanowire networks can serve as platforms for future optoelectronic applications. In addition, the room-temperature ferroelectricity and ferroelectric domain structures of these nanowires are characterized using second harmonic generation (SHG) polarimetry. Finally, the combination of room-temperature ferroelectricity with photoluminescence in these nanowire arrays unlocks new avenues for the design of novel multifunctional materials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Reconfiguring DNA Nanotube Architectures via Selective Regulation of Terminating Structures

Molecular assemblies inside cells often undergo structural reconfiguration in response to stimuli to alter their function. Adaptive reconfiguration of cytoskeletal networks, for example, enables cellular shape change, movement, and cargo transport and plays a key role in driving complex processes such as division and differentiation. The cellular cytoskeleton is a self-assembling polymer network composed of simple filaments, so reconfiguration often occurs through the rearrangement of its component filaments’ connectivities. DNA nanotubes have emerged as promising building blocks for constructing programmable synthetic analogs of cytoskeletal networks. Nucleating seeds can control when and where nanotubes grow and capping structures can bind nanotube ends to stop growth. Such seeding and capping structure, collectively called termini, can organize nanotubes into larger architectures. However, these structures cannot be selectively activated or inactivated in response to specific stimuli to rearrange nanotube architectures, a key property of cytoskeletal networks. Here we demonstrate how selective regulation of the binding affinity of DNA nanotube termini for DNA nanotube monomers or nanotube ends can direct the reconfiguration of nanotube architectures. Using DNA hybridization and strand displacement reactions that specifically activate or inactivate four orthogonal nanotube termini, we demonstrate that nanotube architectures can be reconfigured by selective addition or removal of unique termini. Lastly, we show how terminus activation could be a sensitive detector and amplifier of a DNA sequence signal. These results could enable the development of adaptive and multifunctional materials or diagnostic tools.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Controlled Self-Assembly of Gold Nanotetrahedra into Quasicrystals and Complex Periodic Supracrystals

The self-assembly of shape-anisotropic nanocrystals into large-scale structures is a versatile and scalable approach to creating multifunctional materials. The tetrahedral geometry is ubiquitous in natural and manmade materials, yet regular tetrahedra present a formidable challenge in understanding their self-assembly behavior as they do not tile space. Here, we report diverse supracrystals from gold nanotetrahedra including the quasicrystal (QC) and the dimer packing predicted more than a decade ago and hitherto unknown phases. We solve the complex three-dimensional (3D) structure of the QC by a combination of electron microscopy, tomography, and synchrotron X-ray scattering. Nanotetrahedron vertex sharpness, surface ligands, and assembly conditions work in concert to regulate supracrystal structure. We also discover that the surface curvature of supracrystals can induce structural changes of the QC tiling and eventually, for small supracrystals with high curvature, stabilize a hexagonal approximant. Finally, our findings bridge the gap between computational design and experimental realization of soft matter assemblies and demonstrate the importance of accurate control over nanocrystal attributes and the assembly conditions to realize increasingly complex nanopolyhedron supracrystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Surface lattice engineering for fine-tuned spatial configuration of nanocrystals

Hybrid nanocrystals combining different properties together are important multifunctional materials that underpin further development in catalysis, energy storage, et al., and they are often constructed using heterogeneous seeded growth. Their spatial configuration (shape, composition, and dimension) is primarily determined by the heterogeneous deposition process which depends on the lattice mismatch between deposited material and seed. Precise control of nanocrystals spatial configuration is crucial to applications, but suffers from the limited tunability of lattice mismatch. Here, we demonstrate that surface lattice engineering can be used to break this bottleneck. Surface lattices of various Au nanocrystal seeds are fine-tuned using this strategy regardless of their shape, size, and crystalline structure, creating adjustable lattice mismatch for subsequent growth of other metals; hence, diverse hybrid nanocrystals with fine-tuned spatial configuration can be synthesized. This study may pave a general approach for rationally designing and constructing target nanocrystals including metal, semiconductor, and oxide.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Carbon mineralization pathways in interfacial adsorbed water nanofilms

Carbon mineralization in humidified carbon dioxide offers a promising route to mitigate anthropogenic emissions in a world stressed by water security. Despite its technological importance, our understanding of carbonation in water-poor environments lags, as traditional dissolution-precipitation pathways struggle to explain the adsorbed water nanofilm-mediated reactivity. Here, we utilize in operando X-ray diffraction (XRD) and advanced molecular simulations to investigate nanoconfined reactions driving forsterite carbonation, the magnesium-rich olivine. By examining magnesium ion dissolution and transport in atomistic simulations of the forsterite-water-carbon dioxide interface and comparing these with the in operando XRD activation energies, we identify both processes as rate-limiting at saturation. Our simulations reveal a mechanistic view of interfacial carbonation, where dissolution and precipitation are mediated by anomalous quasi two-dimensional diffusion. The transport process involves intermittent diffusive hopping in the desorbed state, separated by crawling events that are spatially short but temporally long. This understanding transcends carbon mineralization, with implications for understanding the transport of contaminants in geosystems, the design of multifunctional materials, water desalination, and molecular recognition systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Crystallization of binary nanocrystal superlattices and the relevance of short-range attraction

The synthesis of binary nanocrystal superlattices (BNSLs) enables the targeted integration of orthogonal physical properties, such as photoluminescence and magnetism, into a single superstructure, unlocking a vast design space for multifunctional materials. However, the formation mechanism of BNSLs remains poorly understood, restricting the prediction of the structure and properties of superlattices. Here we use a combination of in situ scattering and molecular simulation to elucidate the self-assembly of two common BNSLs (AlB 2 and NaZn 13 ) through emulsion templating. Our self-assembly experiments reveal that no intermediate structures precede the formation of the final binary phases, indicating that their formation proceeds through classical nucleation. Using simulations, we find that, despite the formation of AlB 2 and NaZn 13 typically being attributed to entropy, their self-assembly is most consistent with the nanocrystals possessing short-range interparticle attraction, which we find can accelerate nucleation kinetics in BNSLs. Here, we also find homogeneous, classical nucleation in simulations, corroborating our experiments. These results establish a robust correspondence between experiment and theory, paving the way towards prediction of BNSLs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Unusual electronic transport in (1 - x )Cu 2 Se-( x )CuInSe 2 hierarchical composites

The ability to control the relative density of electronic point defects as well as their energy distribution in semiconductors could afford a systematic modulation of their electronic, optical, and optoelectronic properties. Using a model binary hybrid system Cu 2 Se–CuInSe 2 , we have investigated the correlation between phase composition, microstructure, and electronic transport behavior in the synthesized composites. We found that both Cu 2 Se and CuInSe 2 phases coexist at multiple length scales, ranging from sub-ten nanometer to several micrometers, leading to the formation of a hybrid hierarchical microstructure. Astonishingly, the electronic phase diagram of the (1 - x)Cu 2 Se–(x)CuInSe 2 (15% ≤ x ≤ 100%) hierarchical composites remarkably deviates from the trend normally expected for composites between a heavily doped semiconductor (Cu 2 Se) and a poorly conducting phase (CuInSe 2 ). A sudden 3-fold increase in the electrical conductivity and carrier concentration along with a marginal increase in the carrier mobility is observed for composites at the vicinity of equimolar composition (48% ≤ x ≤ 52%). The carrier concentration increases from ~1.5 × 10 20 cm -3 for the composites with x ≤ 45% to 5.0 × 10 20 cm -3 for x = 50%, and remains constant at 4.5 × 10 20 cm -3 with x value in the range of 52% < x ≤ 90%, then quickly drops to 8 × 10 18 cm -3 for pristine CuInSe 2 phase (x = 100%). The atypical electronic behavior was rationalized in the light of the formation of an inter-band (IB) within the band gap, which arises from the hybridization of native electronic point defects from both Cu 2 Se and CuInSe 2 phases in the resulting hierarchical composites. The result points to a new strategy to modulate the electronic structure of semiconductor composites to maximize interaction and coupling between two fundamentally contrasting properties enabling access to electronic hybrid systems with potential applications as interactive and stimuli-responsive multifunctional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Pyrochlore-type lanthanide titanates and zirconates: Synthesis, structural peculiarities, and properties

This contribution provides a thorough examination of the structural characteristics of pyrochlore-type lanthanide titanates and zirconates Ln2Ti2O7 and Ln2Zr2O7, across various length scales. This paper also examines their processing, interesting physical properties (electrical, magnetic, and thermal characteristics), and responses to high pressure and ion irradiation. Brief sections on the elemental oxides' crystal chemistry, pertinent phase diagrams, and energetics of defect formation are also provided. Pyrochlore-type Ln2Ti2O7 and Ln2Zr2O7 stand out as truly multifunctional materials. Moreover, they have emerged as fascinating materials due to magnetic geometrical frustration, arising from the ordering of magnetic Ln3+ and non-magnetic Ti4+ (or Zr4+) cations into separate, interpenetrating lattices of corner-sharing tetrahedra. This results in a diverse array of exotic magnetic ground states, such as spin-ice (e.g., Dy2Ti2O7 or Ho2Ti2O7) or quantum spin ice (e.g., Tb2Ti2O7), observed at both low and room temperatures. They also exhibit varied electrical and electrochemical characteristics. Some members such as Gd2Zr2O7, function as fast ion conductors with a conductivity (σ) of ≈10−2 S·cm−1 at 800 °C and activation energy (Ea) ranging from 0.85 to 1.52 eV, depending on the degree of structural disorder. Others, such as Gd2TiMoO7, are mixed ionic-electronic conductors with σ ≈ 25 S·cm−1 at 1000 °C, making them promising candidate materials for applications in energy conversion and storage devices and oxygen separation membranes. Their exceptionally low thermal conductivity (e.g., κ ∼ 1.1–1.7 W·m−1·K−1 between 700 and 1200 °C for Ln2Zr2O7), close to the glass-like lower limit of highly disordered solids, positions them as valuable materials for thermal barrier coatings. They can also effectively accommodate actinides (e.g., Pu, Np, Cm, Am) in solid solutions and sustain prolonged exposure to radiation due to alpha-decay events, while preserving the integrity of the periodic atomic structure. Proposed as major components in actinide-bearing ceramics, they contribute to the long-term immobilization and disposal of long-lived waste radionuclides from nuclear programs. Some of these properties are displayed simultaneously, opening avenues for new applications. Despite the wealth of data available in the literature, this review highlights the need for a better understanding of order/disorder processes in pyrochlore-type materials and the influence of the structural length scale on their physical and chemical properties. Recent experimental evidence has revealed that pyrochlore short-range structure is far more complex than originally thought. Moreover, pyrochlore local structure is now believed to include short-range, lower symmetry, ordered domains, such as the orthorhombic weberite-type of structure. Notably, short- and long-range structures appear decoupled across different length scales and temperature regimes, and these differences persist even in well-ordered samples. We believe that the pyrochlore structure offers a unique opportunity for examining the interplay between chemical composition, defect chemistry, and properties. In Memoriam: Rodney C. Ewing, Fondly Remembered.

Physics↗
DOE OSTI2024

Linking NH$^+_4$ motion to magnetism in molecular multiferroic (NH 4 ) 2 ⁢[FeCl 5 ⁢(H 2 ⁢O)]: A neutron vibrational spectroscopy study

Here, we present a neutron vibrational spectroscopy study to investigate the influence of NH$^+_4$ motion on the magnetism in [(NH 4 ) 1–x K x ] 2 ⁢[FeCl 5 ⁢(H 2 ⁢O)]. The parent compounds, (NH 4 ) 2 ⁢[FeCl 5 ⁢(H 2 ⁢O)] (x = 0) and K 2 ⁡[FeCl 5 ⁢(H 2 ⁢O)]⁢(x = 1) are isostructural at room temperature, yet displaying drastically different magnetic and multiferroic behavior. K 2 ⁡[FeCl 5 ⁢(H 2 ⁢O)] is nonmultiferroic with type-A collinear antiferromagnetic structure below T N ≈ 14.06 K, whereas (NH 4 ) 2 ⁢[FeCl 5 ⁢(H 2 ⁢O)] is a type-II multiferroic with incommensurate cycloidal spin structure below T FE ≈ 6.8 K. A recent study of the dielectric, structure, and magnetic properties in the mixed [(NH 4 ) 1–x ⁢K x ] 2 ⁢[FeCl 5 ⁢(H 2 ⁢O)] shows that a small amount of potassium substitution to replace NH$^+_4$ transforms the spin structure from incommensurate cycloidal (x ≤ 0.06) into commensurate collinear antiferromagnetic (x ≥ 0.15), indicating NH$^+_4$ is essential to the emergent phenomena observed in this molecular multiferroic compound. Our vibrational spectroscopy study reveals that NH$^+_4$ libration and torsion motion exhibit substantial temperature dependence at low temperatures. The intensity of NH$^+_4$ libration and torsion modes increases slightly at 5 K in comparison with data at 25 K behaving like a magnon, indicating that they are coupled to the magnetism in (NH 4 ) 2 ⁢[FeCl 5 ⁢(H 2 ⁢O)]. Comparing data of x=0, 0.06, 0.09, and 0.15 samples further illustrates that the strength of the increased signal in NH$^+_4$ libration mode is very sensitive to potassium concentration. The signal diminishes quickly with increasing potassium concentration and vanishes in the x = 0.15 sample corresponding to the magnetic structure change for x ≥ 0.15. The results directly link the anomalous behavior in NH$^+_4$ libration motion to the magnetism in [(NH 4 ) 1–x ⁢K x ] 2 ⁢[FeCl 5 ⁢(H 2 ⁢O)], providing new insights into the crucial role NH$^+_4$ plays in the coupled phenomena in (NH 4 ) 2 ⁢[FeCl 5 ⁢(H 2 ⁢O)]. The unique information opens a new door to go through in searching for new multifunctional materials by incorporation of NH 4 via a material-by-design approach.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Phase Transition Dynamics in a Complex Oxide Heterostructure

Understanding the behavior of defects in the complex oxides is key to controlling myriad ionic and electronic properties in these multifunctional materials. The observation of defect dynamics, however, requires a unique probe-one sensitive to the configuration of defects as well as its time evolution. Here, we present measurements of oxygen vacancy ordering in epitaxial thin films of SrCoO x and the brownmillerite-perovskite phase transition employing x-ray photon correlation spectroscopy. These and associated synchrotron measurements and theory calculations reveal the close interaction between the kinetics and the dynamics of the phase transition, showing how spatial and temporal fluctuations of heterointerface evolve during the transformation process. The energetics of the transition are correlated with the behavior of oxygen vacancies, and the dimensionality of the transformation is shown to depend strongly on whether the phase is undergoing oxidation or reduction. Finally, the experimental and theoretical methods described here are broadly applicable to in situ measurements of dynamic phase behavior and demonstrate how coherence may be employed for novel studies of the complex oxides as enabled by the arrival of fourth-generation hard x-ray coherent light sources.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Leveraging Additive Manufacturing to Fabricate High Temperature Alloys With Co-Designed Mechanical Properties and Environmental Resistance

A paradigm shift in the traditional sequential design approaches is critically essential to create application-specific hierarchical and multifunctional materials with superior long-term performance for next-generation energy technologies involving extreme environments. In the current work, we aim to leverage the flexibility and geometric/compositional complexity offered by additive manufacturing to demonstrate this new approach by codesigning a compositionally graded Ni-based alloy for molten salts\sCO 2 heat exchangers to enable mitigation of environmental degradation of surfaces exposed to molten halide salts, while simultaneously suppressing the consequent deterioration in mechanical stability. Further, thermokinetic modeling describing the underlying physics of thermally- and environmentally induced spatiotemporal compositional and microstructural evolution will be employed to predict the parameter space of material deposition processes and precisely identify the required composition gradient. Preliminary corrosion and mechanical testing of the dual material demonstrated the potential of the material to replace existing solid solution strengthened materials for this application.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Determining the Length Scale of Transport Impedances in Li-Ion Electrodes: Li(Ni 0.33 Mn 0.33 Co 0.33 )O 2

Battery cathodes are complex multiscale, multifunctional materials. The length scale at which the dominant impedance arises may be difficult to determine even with the most advanced experimental characterization efforts, and thus modeling can play an important role in analysis. Discharge and voltage relaxation curves, interrogated with theory, are used to distinguish between transport impedance that arise on the scale of the active crystal and on the scale of agglomerates (secondary particles) comprised of nanoscale crystals. Model-selection algorithms are applied to determine that the agglomerate scale is dominant in the Li Ni 0.33 Mn 0.33 Co 0.33 O 2 electrode studied here. Furthermore, conditions where the agglomerate and crystal-scale models yield distinct simulation results are demonstrated, providing approaches that can be applied to other systems.

25 ENERGY STORAGE↗