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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A single-ion-conducting polymer and high-entropy Li-garnet composite electrolyte with simultaneous enhancement in ion transport and mechanical properties

Enabling the lithium metal anode has been the holy grail for improving the energy density for the next generation advanced batteries. Developing electrolytes that will suppress Li dendrite growth and provide sufficient ionic conductivity remains a major challenge in this field. In this study, we develop a polymer–ceramic composite electrolyte for lithium metal batteries. The polymer matrix is a vinyl ethylene carbonate (VEC) based single-ion-conducting polymer electrolyte. The ceramic filler is a Li 7 La 3 Zr 0.5 Nb 0.5 Ta 0.5 Hf 0.5 O 12 high-entropy Li-garnet (HE Li-garnet) ceramic, which is less prone to surface Li 2 CO 3 formation compared to Al-doped Li garnets. The addition of HE Li-garnet leads to a 7-fold increase in the ionic conductivity (8.6 × 10 −5 S cm −1 at 30 °C) compared to the pure polymer, while maintaining a high Li + transference of 0.73. Proton nuclear magnetic resonance and thermogravimetric analysis results suggest that the addition of HE Li-garnet results in a lower degree of polymerization of VEC, leaving more unpolymerized VEC monomers in the matrix, serving as the governing mechanism for conductivity enhancement. The favorable interactions between HE Li-garnet particles and the polymer matrix lead to a stable and well-mixed composite with 2-fold enhancement of storage modulus at 40 °C. The simultaneous ion transport and mechanical property enhancement significantly improves the composite electrolyte's dendrite resistance and cycle life in Li symmetric cells. This work highlights the positive role HE Li-garnet can play in improving polymer electrolytes to enable lithium metal anodes.

Ock, Ji-young [Oak Ridge National Laboratory (ORNL↗
DOE OSTI2023

Design principles for NASICON super-ionic conductors

Na Super Ionic Conductor (NASICON) materials are an important class of solid-state electrolytes owing to their high ionic conductivity and superior chemical and electrochemical stability. In this paper, we combine first-principles calculations, experimental synthesis and testing, and natural language-driven text-mined historical data on NASICON ionic conductivity to achieve clear insights into how chemical composition influences the Na-ion conductivity. These insights, together with a high-throughput first-principles analysis of the compositional space over which NASICONs are expected to be stable, lead to the successful synthesis and electrochemical investigation of several new NASICONs solid-state conductors. Among these, a high ionic conductivity of 1.2 mS cm ₋1 could be achieved at 25 °C. We find that the ionic conductivity increases with average metal size up to a certain value and that the substitution of PO 4 polyanions by SiO 4 also enhances the ionic conductivity. While optimal ionic conductivity is found near a Na content of 3 per formula unit, the exact optimum depends on other compositional variables. Surprisingly, the Na content enhances the ionic conductivity mostly through its effect on the activation barrier, rather than through the carrier concentration. These deconvoluted design criteria may provide guidelines for the design of optimized NASICON conductors.

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

Giant exciton-enhanced shift currents and direct current conduction with subbandgap photo excitations produced by many-electron interactions

Significance Shift current, a bulk photovoltaic effect, arises from nonlinear light–matter interaction in a noncentrosymmetric crystal under continuous wave illumination. Although it is a promising mechanism for photocurrent generation without p–n junctions, the short-circuit current (which is related to the power efficiency of a solar cell device) is usually low. It is therefore important to understand the physics of the phenomenon and find materials with strong shift current conductivity. We calculate the shift current conductivity including excitonic effects in a real material (monolayer GeS) from first principles. We show that electron–hole interactions can dramatically enhance and qualitatively change shift current in reduced-dimensional materials. Our results indicate low-dimensional materials are promising candidates for next-generation photovoltaic devices with high efficiencies.

Chan, Yang-Hao↗
DOE OSTI2024

Effect of Zwitterionic Additives on Solvation and Transport of Sodium and Potassium Cations in (Ethylene Oxide)10: A Molecular Dynamics Simulation Study

Sodium- (Na + ) and potassium- (K + ) ion batteries are cost-effective alternatives to lithium-ion (Li + ) batteries due to the abundant sodium and potassium resources. Solid polymer electrolytes (SPEs) are essential for safer and more efficient Na + and K + batteries because they often exhibit low ionic conductivity at room temperature. While zwitterionic (ZW) materials enhance Li+ battery conductivity, their potential for Na + and K + transport in batteries remains unexplored. In this study, we investigated the effect of three ZW molecules (ChoPO4, i.e., 2-methacryloyloxyethyl phosphorylcholine, ImSO3, i.e., sulfobetaine ethylimidazole, and ImCO2, i.e., carboxybetaine ethylimidazole) on the dissociation of Na + and K + coordination with ethylene oxide (EO) chains in EO-based electrolytes through molecular dynamics simulations. Our results showed that ChoPO4 possessed the highest cation–EO10 dissociation ability, while ImSO3 exhibited the lowest. Such dissociation ability correlated with the cation–ZW molecule coordination strength: ChoPO4 and ImSO3 showed the strongest and the weakest coordination with cations. However, the cation–ZW molecule coordination could slow the cationic diffusion. The competition of these effects resulted in accelerating or decelerating cationic diffusion. Our simulated results showed that ImCO2 enhanced Na + diffusion by 20%, while ChoPO4 and ImSO3 led to a 10% reduction. For K + , ChoPO4 reduced its diffusion by 40%, while ImCO2 and ImSO3 caused a similar decrease of 15%. These findings suggest that the ZW structure and the cationic size play an important role in the ionic dissociation effect of ZW materials.

25 ENERGY STORAGE↗
DOE OSTI2024

Enhancement of Conjugated Polymer Microstructure and Mixed-Conducting Properties via Chalcogenophene Heteroatom Substitution

Heteroatom substitution is a powerful tool to tune the intra- and intermolecular structure of conjugated polymers as well as their resulting optoelectronic and electrochemical properties. Here, a series of oligoethylene glycol bithiophene chalcogenophene polymers (p(g3T2-X)) with systematically varied furan, thiophene, selenophene, and tellurophene comonomers have been synthesized for mixed ionic-electronic conducting applications. Their microstructures have been thoroughly characterized ex situ and in situ with X-ray scattering, and their mixed conducting properties have been probed in electrochemical transistor testbeds. Chalcogenophene heteroatom choice was found to clearly dictate the polymer microstructure (crystallite dimensionality and orientation) and tune mixed conducting properties. Proceeding down Group 16, from O to Se systematically directed the molecular ordering of 2D polymer crystallites from face-on (O) to mixed (S) to edge-on (Se) orientations, with Te driving the polymer to form well-oriented edge-on 3D crystallites. Heteroatom dictated crystallite quality, and orientation tuned relative ionic transport by 2 orders of magnitude. Hole mobility (μ hole ) and mixed conducting figure of merit (μC*) were each tuned over an order of magnitude depending on heteroatom choice, with the Te-containing polymer reaching μ hole = 3.60 cm 2 V –1 s –1 and μC* = 483 F cm –1 V –1 s –1 , due to improved molecular ordering. Insights from this polymer series highlight target microstructures for enhanced mixed conduction in future conjugated polymers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Tailoring the Thickness‐Dependent Optical Properties of Conducting Nitrides and Oxides for Epsilon‐Near‐Zero‐Enhanced Photonic Applications

Abstract The unique properties of the emerging photonic materials, conducting nitrides and oxides, especially their tailorability, large damage thresholds, and, importantly, the so‐called epsilon‐near‐zero (ENZ) behavior, have enabled novel photonic phenomena spanning optical circuitry, tunable metasurfaces, and nonlinear optical devices. This work explores direct control of the optical properties of polycrystalline titanium nitride (TiN) and aluminum‐doped zinc oxide (AZO) by tailoring the film thickness, and their potential for ENZ‐enhanced photonic applications. This study demonstrates that TiN–AZO bilayers support Ferrell–Berreman modes using the thickness‐dependent ENZ resonances in the AZO films operating in the telecom wavelengths spanning from 1470 to 1750 nm. The bilayer stacks also act as strong light absorbers in the ultraviolet regime using the radiative ENZ modes and the Fabry–Perot modes in the constituent TiN films. The studied Berreman resonators exhibit optically induced reflectance modulation of 15% with picosecond response time. Together with the optical response tailorability of conducting oxides and nitrides, using the field enhancement near the tunable ENZ regime can enable a wide range of nonlinear optical phenomena, including all‐optical switching, time refraction, and high‐harmonic generation.

Saha, Soham↗
DOE OSTI2024

First-principles calculation of lattice distortion, electronic structure, and bonding properties of GeTe-based and PbSe-based high-entropy chalcogenides

The massive amount of wasted heat energy from industry has pushed the development of thermoelectric (TE) materials that directly convert heat into electricity to a new level of concern. Recently, multicomponent alloys such as GeTe-based and PbSe-based high-entropy (HE) chalcogenides have attracted a great deal of attention due to their potential application as TE materials. The nature of the interatomic bonding, lattice distortion (LD), and the electronic structure in this class of materials is not fully understood. Herein, we report a comprehensive computational investigation of nine GeTe-based HE alloys with eight metallic elements (Ag, Pb, Sb, Bi, Cu, Cd, Mn, and Sn) with large supercells of 1080 atoms each; seven PbSe-based HE solid solutions: Pb0.99−ySb0.012SnySe1−2xTexSx (x = 0.1, 0.2, 0.25, 0.3, 0.35, 0.4, 0.45, with y = 0) with supercells of 1000 atoms each; and five Pb0.99−ySb0.012SnySe1−2xTexSx (y = 0.05, 0.1, 0.15, 0.2, 0.25 with x = 0.25) solid solutions with supercells of 1000 atoms each. All these HE models are theoretically investigated for the first time. The electronic structure, interatomic bonding, charge transfer, and lattice distortion (LD) are investigated by first-principles calculations based on density functional theory. Multicomponent HE alloys can cause a significant LD, which affects their mechanical, thermal, and TE properties. The calculations for the GeTe-based HE chalcogenides showed that they are semiconductors with a narrow bandgap, except for m8, which has a semi-metallic characteristic, and this makes them good candidates for TE applications. For most of these models, the Fermi level shifts upward and locates deeply in the conduction bands, resulting in the enhancement of the electrical conductivity (σ). The bonding properties showed that most bonds in m5 are more dispersed, indicating highest LD and lower lattice thermal conductivity. For PbSe-based HE solid solutions, the LD calculations showed that the models Pb0.99Sb0.012Se0.5Te0.25S0.25 and Pb0.89Sb0.012Sn0.1Se0.5Te0.25S0.25 have the higher LD, and thus a lower lattice thermal conductivity. Such investigations are in high demand since it enables us to design new HE chalcogenides for TE applications. We use the novel concept of total bond order density as a single quantum mechanical metric to characterize the internal cohesion of these HE alloys and correlate with calculated properties, especially the mechanical properties. This work provides a solid database for HE chalcogenides and a road map for many potential applications. Moreover, the computational procedure we developed can be used to design new HE chalcogenides for specific TE applications.

Physics↗
DOE OSTI2021

On the Ion Precipitation due to Field Line Curvature (FLC) and EMIC Wave Scattering and Their Subsequent Impact on Ionospheric Electrodynamics

Both field line curvature (FLC) and electromagnetic ion cyclotron (EMIC) wave scattering are believed to be associated with energetic ion precipitation, but their relative contributions to ionospheric ion precipitation and subsequent effects are still unclear. Here, in this study, by using a kinetic ring current model, we investigate their impact on the ionosphere from two aspects: the global distribution of ion precipitation and resulting ionospheric conductance. Our results show that the intensity and coverage of ion precipitation due to EMIC waves are larger than that due to FLC scattering, while the latter mostly contributes to ion precipitation in outer regions (L > 4–5). We then estimate the conductance with empirical models using the simulated ion precipitation energy flux. When the EMIC wave associated proton precipitation is included, the conductance is significantly enhanced in the dusk-to-midnight sector and has a wide magnetic latitude (MLAT) range from around 52° to 62°, considerably altering the electric potential in the dusk sector, which further influences particle dynamics in the magnetosphere. On the contrary, the proton precipitation caused by FLC scattering only occurs at higher latitudes above MLAT = 60° and the corresponding conductance is slightly enhanced at midnight, with negligible influence on the convective electric potential. Although electron precipitation-associated conductance is predominant globally, the results show that proton precipitation can also play an important role in ionospheric electrodynamics, especially when EMIC wave-associated precipitating proton energy flux exceeds that of electrons in the dusk sector, a region where many subauroral coupling processes occur.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

A thermodynamics-based damage model for the non-linear mechanical behavior of SiC/SiC ceramic matrix composites in irradiation and thermal environments

A damage model is developed and validated with experimental data for the non-linear mechanical behavior of SiC/SiC composite materials in nuclear applications. Cyclic thermal and mechanical loading associated with neutron irradiation effects of these composites leads to wide-spread and progressive micro-cracking that leads to loss of thermal conductivity and further enhancement of thermo-mechanical damage. A physics-based model of wide-spread micro-cracking is developed within the thermodynamic framework of continuum damage mechanics. Evolution equations for damage parameters that describe the growth of continuum damage are developed, where the material variables are obtained from experiments. The model novelty is in coupling mechanical, thermal, and irradiation damage through a consistent thermodynamic framework, including loss of thermal conductivity due to the evolution of mechanically induced micro-cracks. A number of thermo-mechanical experiments were conducted to confirm model assumptions. The model is shown to be validated with out-of-pile experiments, and then implemented using commercial finite element code COMSOL to the fuel cladding problem with normal and high radiation dose cases.

Materials Science↗
DOE OSTI2022

High‐Performance and Durable Fuel Cells using Co/Sr‐Free Fluorite‐Based Mixed Conducting (Pr,Ce)O 2‐δ Cathode

Abstract A major challenge to overcome in demonstrating solid oxide fuel cells (SOFCs) to be suitable as efficient and environmentally friendly energy conversion devices capable of addressing pressing clean energy and environmental needs is to surmount chemical and thermo‐mechanical instabilities in their operational phase. To date, perovskite‐based mixed conducting cathodes, which include inherent Co and Sr elements for enhanced reactivity and conductivity, have been intensively studied. These Co/Sr‐based oxides, however, exhibit severe thermochemical expansion and suffer from Sr surface segregation, ultimately degrading the electrode performance. Here, high‐performance and durable SOFCs are demonstrated by employing a Co/Sr‐free fluorite‐based mixed conducting (Pr,Ce)O 2‐δ (PCO) cathode eminently compatible with fluorite‐based solid electrolytes. The nanocolumnar PCO electrode developed in this study provides not only a remarkable low level of electrode resistance (e.g., ≈0.05 Ω cm 2 at 600 °C) but also exceptional long‐term stability (e.g., a degradation rate 15 times slower compared to the state‐of‐the‐art La 0.6 Sr 0.4 CoO 3‐δ perovskite). The competitive peak power densities of an anode‐supported single cell with the PCO cathode are also successively achieved, recording a value of 0.92 W cm −2 at 600 °C. These findings herald the development of new Co/Sr‐free electrodes for SOFCs at intermediate temperatures.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2020

Interactions between atmospheric pressure plasmas and metallic catalyst particles in packed bed reactors

Atmospheric-pressure plasmas sustained in packed bed reactors (PBRs) are being investigated for chemical conversion of gases and pollution control. Metallic catalysts added to the surfaces of the dielectric beads of PBRs can increase the energy efficiency and selectivity of chemical processes by reducing operating temperature and providing additional reaction pathways. In this paper, results from a computational investigation of plasma surface interactions between micron-scale metallic catalysts and humid-air plasmas in PBRs are discussed. Here we found that high plasma density regions form in the proximity of the metallic catalysts. These higher-density plasma regions were confirmed experimentally using ICCD imaging. The intense plasmas result from geometrical electric field enhancement and redistribution of charges within the conductive particles, leading to further enhancement. The high electric field at the triple points of the catalysts can produce electric field emission of electrons, which provides a pre-ionization source or additional source of electrons. These regions of high electric field and sources of electrons guide discharges towards the catalysts and increases fluxes of excited species, ions, electrons and photons to their surfaces. These fluxes are focused primarily at the triple points between the metal, dielectric and gas. As a result, the catalyst is locally heated, which could lead to further increased rates of thermocatalytic reactions on the surface. Surface roughness of the metal inclusions can lead to additional electric field enhancement, which changes the character of the discharges in the vicinity of the catalysts while reducing breakdown voltage.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Advanced blade-shaped thermal energy storage device: Development and application

Thermal energy storage (TES) using phase change materials (PCMs) is a promising approach for capturing and reusing excess thermal energy, yet widespread adoption is limited by low thermal conductivity, bulky configurations, and inadequate scalability. Here, this study presents a modular, blade-shaped TES prototype designed to address these challenges. The device integrates a lightweight aluminum shell, an embedded serpentine coil for active or passive heat exchange, and a cost-effective corrugated metal mesh for enhanced PCM thermal conductivity. With thickness-to-length and thickness-to-width ratios of 0.03 and 0.08, respectively, the blade-shaped TES achieves a compact, modular form factor suitable for space-constrained applications. Experimental testing demonstrated the efficient charge and discharge behavior of blade-shaped TES, capturing PCM superheating, phase-change transitions, and subcooling dynamics, with charging and discharging efficiencies of 94.9% and 94.6%, respectively. Also, the system can potentially achieve higher energy density than that of conventional TES designs. When integrated into a household refrigerator during the study, three blade-shaped TES modules successfully shifted 100% of peak-time compressor operation to off-peak hours, reducing energy consumption while maintaining more stable compartment temperatures. The blade-shaped TES's thin geometry, modularity, and enhanced thermal performance support scalable deployment across residential, commercial, and industrial applications, providing a versatile, cost-effective solution for high-efficiency, demand-flexible thermal energy management.

Blade-shaped↗
DOE OSTI2020

Enhanced Surface Interactions Enable Fast Li + Conduction in Oxide/Polymer Composite Electrolyte

Abstract Li + ‐conducting oxides are considered better ceramic fillers than Li + ‐insulating oxides for improving Li + conductivity in composite polymer electrolytes owing to their ability to conduct Li + through the ceramic oxide as well as across the oxide/polymer interface. Here we use two Li + ‐insulating oxides (fluorite Gd 0.1 Ce 0.9 O 1.95 and perovskite La 0.8 Sr 0.2 Ga 0.8 Mg 0.2 O 2.55 ) with a high concentration of oxygen vacancies to demonstrate two oxide/poly(ethylene oxide) (PEO)‐based polymer composite electrolytes, each with a Li + conductivity above 10 −4 S cm −1 at 30 °C. Li solid‐state NMR results show an increase in Li + ions (>10 %) occupying the more mobile A2 environment in the composite electrolytes. This increase in A2‐site occupancy originates from the strong interaction between the O 2− of Li‐salt anion and the surface oxygen vacancies of each oxide and contributes to the more facile Li + transport. All‐solid‐state Li‐metal cells with these composite electrolytes demonstrate a small interfacial resistance with good cycling performance at 35 °C.

Wu, Nan↗
DOE OSTI2020

Interplay of the Spin Density Wave and a Possible Fulde-Ferrell-Larkin-Ovchinnikov State in CeCoIn 5 in Rotating Magnetic Field

The d-wave superconductor CeCoIn 5 has been proposed as a strong candidate for supporting the Fulde-Ferrell-Larkin-Ovchinnikov (FFLO) state near the low-temperature boundary of its upper critical field. Neutron diffraction, however, finds spin-density-wave (SDW) order in this part of the phase diagram for field in the a-b plane, and evidence for the SDW disappears as the applied field is rotated toward the tetragonal c axis. It is important to understand the interplay between the SDW and a possible FFLO state in CeCoIn 5 , as the mere existence of an SDW does not necessarily exclude an FFLO state. In this work, based on a model constructed on the basis of available experiments, we show that an FFLO state competes with an SDW phase. The SDW state in CeCoIn 5 is stabilized when the field is directed close to the a-b plane. When the field is rotated toward the c axis, the FFLO state emerges, and the SDW phase disappears. In the FFLO state, the nodal planes with extra quasiparticles (where the superconducting order parameter is zero) are perpendicular to the field, and in the SDW phase, the quasiparticle density of states is reduced. We test this model prediction by measuring heat transported by normal quasiparticles in the superconducting state. As a function of field, we observe a reduction of thermal conductivity for field close to the a-b plane and an enhancement of thermal conductivity when field is close to the c axis, consistent with theoretical expectations. Our modeling and experiments, therefore, indicate the existence of the FFLO state when field is parallel to the c axis.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nanoscale Decoupling of Carrier-Phonon Transport in Carbon Nanotube-Halide Perovskite Heterostructures

In conventional semiconductors, electrical and thermal conductivity are typically coupled, posing a challenge in optimizing both simultaneously. Overcoming this inherent trade-off enables strategies for advancing electronic applications. Herein, a strategy is demonstrated to decouple electrical and thermal conductivity trade-off by creating heterostructures of highly conductive single-walled carbon nanotubes (SWCNTs) coated with low conductivity hybrid perovskites. Coating SWCNTs with methylammonium lead iodide perovskite results in an enhancement in electrical conductivity (408-1266 S cm-1) due to p-type doping followed by a threefold decrease of the in-plane thermal conductivity (3.3-1 W m-1 K-1), compared to pristine SWCNTs. Molecular dynamics simulations uncover phonon boundary scattering at the SWCNT/perovskite interface as well as localization of methylammonium-related and softening of the Pb-I-related phonon modes in methylammonium lead iodide perovskite decreasing the thermal conductivity.

14 SOLAR ENERGY↗