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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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Shear assisted processing and extrusion of enhanced strength aluminum alloy tubing

Hollow extrusions are used in many industries to make strong, lightweight, and affordable structures. Shear Assisted Processing and Extrusion (ShAPE) enables the extrusion of many alloys, often with noteworthy properties. In this investigation, ShAPE was used to extrude 1 and 2 mm wall tubes of aluminum alloy 6063 measuring 12 mm in diameter at extrusion speeds up to 3.8 m/min. This speed is 10 and 15 times faster than has been reported for any alloy using ShAPE and friction stir back extrusion, respectively. Increasing the extrusion speed from 0.7 to 3.8 m/s resulted in using 68% less process energy at steady state. Microstructural analysis and tensile testing were performed on as-extruded tubes and tubes with a direct T5 heat treatment. Grain refinement from 65 µm to below 20 µm was observed. Growth of macroscale Mg 2 Si strengthening precipitates was not observed. ShAPE processing resulted in recrystallization, and extrusion speed was shown to influence final extrudate texture. Here, transmission electron microscopy analysis revealed that the as-extruded microstructure was free of nanoscale ß" strengthening precipitates. Nanoscale ß" was prominent in direct-aged (T5) ShAPE tubes, similar to a slightly over-aged conventional T6 microstructure. As-extruded tubes had ultimate tensile strengths on par with conventional T5 extrusions and approximately double the total elongation. Tubes that underwent a T5 heat treatment had yield and ultimate strengths averaging 198 and 234 MPa, respectively, with an average total elongation of 11%. The tensile test results are comparable to a conventional T6 heat treatment, but without the solutionization heat treatment step. Mechanical properties either remained flat or improved with increased extrusion speed, which suggests that ShAPE can be scaled up to an industrial process to create energy- and economically efficient high-strength extrusions.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Overview and Lessons From the Preclinical Chemoradiotherapy Testing Consortium

In the current molecular-targeted cancer treatment era, many new agents are being developed so that optimizing therapy with a combination of radiation and drugs is complex. The use of emerging laboratory technologies to further biological understanding of drug-radiation mechanisms of action will enhance the efficiency of the progression from preclinical studies to clinical trials. In 2017, the National Cancer Institute (NCI) solicited proposals through PAR 16-111 to conduct preclinical research combining targeted anticancer agents in the Cancer Therapy Evaluation Program's portfolio with chemoradiation.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2022

Multi-site assessment of the potential of fine resolution red-edge vegetation indices for estimating gross primary production

Gross primary production (GPP) models driven by fine resolution remote sensing data characterize the spatial and temporal heterogeneities in plant photosynthesis, which is largely dependent on biome-specific maximum photosynthetic capacity. The red-edge reflectance, sensitive to leaf chlorophyll content, is a good proxy of maximum photosynthetic capacity. More importantly, studies show that the red-edge reflectance-related chlorophyll content index (CIr) multiplied by the incident photosynthetic active radiation (PAR in ) strongly correlates to GPP estimated at carbon flux towers (GPP flux ). Yet, to the best of our knowledge, there is no systematic study investigating the general relationship between fine spatial resolution CIr and GPP among biomes and the relationship between CIr and maximum photosynthetic capacity in GPP models. To provide an overview on incorporating space-borne CIr into a GPP model, we applied fine resolution Sentinel-2-derived CIr and GPP flux over 57 flux sites representative of 10 biomes. We investigated the relationship between CIr and GPP flux , and the spatio-temporal relationship between CIr and ecosystem maximum photosynthetic capacity indicated by the potential ecosystem light use efficiency (LUE pot ). We also evaluated the relationship between other five vegetation indices (VIs) and GPP flux . Results showed that the CIr multiplied by PARin has a higher agreement (R 2 > 0.5) with GPP than other VIs. A universal relationship exists between the CIr multiplied by PARin and GPP, except for forest biomes. The CIr also strongly (R 2 > 0.5) relates to the LUE pot during the peak of the growing season. The CIr has a low spatial variance (CV = 0.25) among biomes, highlighting that CIr can be a proxy of maximum photosynthetic capacity in GPP models that do not require biome-dependent coefficients. This study provides insight for incorporating CIr into GPP models and better quantifying global terrestrial photosynthesis.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Vertical gradient freeze growth of detector grade CdZnTeSe single crystals

Here, we report the growth of detector grade Cd 0.9 Zn 0.1 Te 0.97 Se 0.03 (CZTS) single crystals, a recently discovered quaternary semiconductor for room temperature radiation detection, by a vertical gradient freeze (VGF) method. VGF is a comparatively low-temperature growth method and avoids relative motion between the heater and the ampoule containing the precursor materials which minimizes any thermal drift or temperature fluctuations. As a result, CZTS single crystals with superior charge transport properties has been obtained. Growth of detector-grade CZTS single crystals using VGF method has not been reported yet. X-ray spectroscopy based elemental analysis showed that the grown crystals demonstrated the desired stoichiometry required for high resolution radiation detection. Planar detectors fabricated by deposition of gold contacts (~0.07 cm 2 ) demonstrated high bulk resistivity ~10 10 Ω-cm and a very low leakage current density of 2.8 × 10 –8 A/cm 2 at a bias of 100 V when measured at room temperature. The detectors showed excellent radiation response with 100 % charge collection efficiency when exposed to 5486 keV alpha particles. The electron mobility-lifetime (μτ) product was measured to be 3 × 10 –3 cm 2 /V using a single polarity Hecht analysis which is at par with the recently reported values measured in CZTS grown using conventional Bridgman or travelling heater method. The electron mobility has been calculated to be 964 cm 2 V –1 s –1 using a time-of-flight (TOF) method, a substantial improvement over that obtained from conventionally grown CZTS single crystals.

36 MATERIALS SCIENCE↗
DOE OSTI2021

High speed manufacturing of aluminum alloy 7075 tubing by Shear Assisted Processing and Extrusion (ShAPE)

Shear assisted processing and extrusion (ShAPE) was used to extrude aluminum alloy 7075 tubing at speeds up to 12.2 m/min. This is in comparison to 2.0 m/min which is generally the limit for conventionally extruded 7075. The increased speed is primarily attributed to more extensive shear deformation, compared to conventional extrusion, which results in a high density of low angle grain boundaries that facilitate continued deformation and delay the onset of surface tearing. Mechanical testing after heat treating to the T6 condition gave an ultimate tensile strength of 565.3 ± 4.6 MPa, yield strength of 495.7 ± 8.7 MPa, and elongation of 16.8 ± 0.8%. Strength values exceed the ASTM minimum standard and are on par with ASM typical values, while elongation was substantially improved compared to 7 and 11% for the ASTM and ASM values respectively. Finally, it was observed that low temperature extrusion at 341 °C and 40 rpm gave superior material properties in the T6 condition compared to high temperature extrusion at 441 °C and 120 rpm due to variances in nanoscale second phase size and distribution.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Multi phenomena melt pool sensor data fusion for enhanced process monitoring of laser powder bed fusion additive manufacturing

Finding actionable trends in laser-based metal additive manufacturing process monitoring data is challenging owing to the diversity and complexity of the underlying physical interactions. A single monitoring solution that captures a particular process phenomenon, such as a photodiode that tracks melt pool intensity, is not alone capable of evaluating process stability or detecting flaw formation with sufficient precision for routine application in industry. In this work, to improve flaw detection performance, we adopted a data fusion approach that captures multiple process phenomena. To demonstrate this, we acquired data from laser powder bed fusion (LPBF) builds of cylindrical specimens produced with different laser spot sizes, emulating defocusing due to process faults such as thermal lensing. The resulting specimens had porosity of varying types and severity, quantified by post-build non-destructive X-ray computed tomography, Archimedes density measurements, and destructive metallographic characterization. During the build, the melt pool state was monitored with two coaxial high-speed video cameras and a temperature field imaging system. Physically intuitive low-level melt pool signatures, such as melt pool temperature, shape and size, and spatter intensity were extracted from this high-dimensional, image-based sensor data. These process signatures were subsequently used as input features in relatively simple machine learning models, such as a support vector machine, which were trained to detect laser defocusing, and in addition, predict porosity type and severity. The results show that the data fusion approach significantly enhanced system performance by reducing the overall false positive rate from ~ 0.1 to ~ 0.001 without sacrificing the true positive rate (~0.90). These results were at par with a black-box, deep machine learning approach (convolutional neural network).

36 MATERIALS SCIENCE↗
DOE OSTI2024

Critical mineral substitutions in IN617: A combined computational and experimental approach to performance evaluation and feasibility

Addressing the escalating demand for critical minerals (CMs) driven by global climate change initiatives, this study explores compositional modifications to Inconel 617 (IN617) by substituting cobalt (Co) with manganese (Mn) across various atomic percentages. Here, we conducted a computational feasibility study employing Molecular Dynamics (MD) simulations to provide strategic guidance for experimental validation. The simulations analyzed tensile strength and corrosion resistance for five modified compositions (M1 to M5) to identify optimal properties. Tensile tests on cubic simulation cells were performed to generate stress-strain curves, revealing the impact of Co replacement with Mn on tensile strength—a metric correlated with hardness. Oxygen penetration simulations were conducted to evaluate corrosion resistance, indicating that reduced oxygen penetration depth corresponds to enhanced resistance. Promising compositions underwent phase diagram calculations for assessing phase stability. The optimal composition (M1), characterized by high tensile strength and minimal oxygen penetration, was chosen for experimental validation using induction melting and friction stir consolidation techniques. The materials were further characterized using SEM-EDS, XRD, and Vickers hardness testing. Our findings suggest that Mn substitution in IN617 can yield mechanical performance at par with high-Co alloys in energy-critical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Stone-Wales defect-rich carbon-supported dual-metal single atom sites for Zn-air batteries

In this study, we aim to obtain a fundamental understanding of active sites near stone-wales (SW) defects rich nitrogen-doped graphene (DG) with specific coordination of carbon atom rings. It reveals that the SW rich defects ( e.g., pentagon (5), pentagon—octagon—pentagon ( i.e . 585), or pentagon-heptagon-heptagon-pentagon (5775) rings, appears correspondingly with carbon rings that brought active sites during catalytic reactions. Moreover, we anchored dual isolated metallic atoms (Ni/Fe) on DG support via linkers (O/N) called NiFe-DG. X-ray absorption spectroscopy indicates Ni/Fe metal single atoms are embedded via Fe-N 4 and Ni-N 4 coordination on DG surfaces. It exhibits high catalytic activity for oxygen reduction reaction (ORR) with an onset potential of 0.97 V, a half-wave potential of 0.86 V, and diffusion current density of 5.7 mA cm – 2 , which is at par with commercial Pt/C. The catalyst shows superior stability, retained 82% of the initial current density even after 12 h under an applied potential of 0.86 V. Similarly, the oxygen evolution reaction (OER) overpotential of 358 mV was achieved at 10 mA cm – 2 with a lower Tafel slope value (76 mV/dec) than commercial Pt/C. It maintains 85% stability for 12 h at a constant potential of 1.588 V, shows better stability than commercial Pt/C.

25 ENERGY STORAGE↗
DOE OSTI2022

A differentiable approach to the maximum independent set problem using dataless neural networks

The success of machine learning solutions for reasoning about discrete structures has brought attention to its adoption within combinatorial optimization algorithms. Such approaches generally rely on supervised learning by leveraging datasets of the combinatorial structures of interest drawn from some distribution of problem instances. Reinforcement learning has also been employed to find such structures. Here, in this paper, we propose a different approach in that no data is required for training the neural networks that produce the solution. In this sense, what we present is not a machine learning solution, but rather one that is dependent on neural networks and where backpropagation is applied to a loss function defined by the structure of the neural network architecture as opposed to a training dataset. In particular, we reduce the popular combinatorial optimization problem of finding a maximum independent set to a neural network and employ a dataless training scheme to refine the parameters of the network such that those parameters yield the structure of interest. Additionally, we propose a universal graph reduction procedure to handle large-scale graphs. The reduction exploits community detection for graph partitioning and is applicable to any graph type and/or density. Experimental results on both real and synthetic graphs demonstrate that our proposed method performs on par or outperforms state-of-the-art learning-based methods in terms of the size of the found set without requiring any training data.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Long-term thermal stability and calibration of Type-II fiber Bragg grating array inscribed in radiation-hardened fibers

This paper investigates the long-term thermal stability of Type-II fiber Bragg grating (FBG) arrays, inscribed by femtosecond laser in radiation-hardened fiber, for potential applications as multiplexed sensors in high-temperature energy systems. The thermal stability of FBG sensors was assessed through 16 thermal cycles from room temperature (RT) to 750 ℃ about two months, involving 100 FBG sensors. The results show that the absolute temperature drift of FBG sensors can be reduced to less than 0.4 pm/day after 54 h thermal annealing process at a constant temperature of 800 ℃. As temperature sensors, the FBGs demonstrated stable performance, achieving a standard deviation (STD) of 1.8 pm (corresponding to a temperature resolution of 0.118 ℃) post-annealing. Repeated thermal cycles revealed a random drift of 2.3 pm in the FBG wavelength at RT. Polynomial fitting was explored as a calibration method to convert FBG wavelength shifts into absolute temperature measurements. By optimizing calibration temperature points (RT, 200 ℃, 400 ℃, and 750 ℃), the study shows that cubic polynomial calibration using four points yields an average R2 of 0.9997 and an RMSE of 3.58 ℃ across the entire temperature range (RT to 750 ℃). This approach represents an 11.53-fold improvement over empirical slope calibration and a 1.34-fold improvement over four-point piecewise fitting. The findings indicate that Type-II FBGs inscribed in radiation-hardened fibers can function as accurate temperature sensors, with performance on par with or exceeding that of thermocouples. With their multiplexing capability, robust signal transmission over long lead cables, and immunity to electromagnetic interference, FBG sensors offer a promising alternative to traditional electronic sensors for energy system monitoring.

Dominguez-Ontiveros, Elvis [ORNL] (ORCID:000000018↗
DOE OSTI2025

147 Nd Quantification Using HSCCC-Purified Samples

Quantifying the fission product 147 Nd in nuclear debris samples is an important component of post-detonation nuclear forensics. The most accurate quantifications are obtained when Nd is purified from all other fission products, actinides, activation products, and environmental matrix contained within the debris. In this study, a recently developed method for Nd purification was tested, purifying 147 Nd from solutions of mixed fission products using high-speed counter-current chromatography (HSCCC). Importantly, the new method allowed for faster elution of Nd from the column as compared with established high performance liquid chromatography (HPLC) methods, and resulted in accurate/precise 147 Nd quantification by gamma-ray spectrometry. While the up-front equipment costs associated with HSCCC may be higher, its operational costs are on par with those of HPLC (solvents, extractants, power). Gas-flow proportional beta decay counting revealed contamination from the nearest neighbor lanthanide 143 Pr (a gamma-silent radioisotope) in the HSCCC-purified samples, but the activity contribution from 147 Nd could still be quantified. Remarkably consistent elution profiles were observed for the HSCCC method, spanning rare earth element (REE) loadings of more than 10 orders of magnitude (tracer to mmol quantities). In conclusion, the reliability and speed of the new method suggest utility for the rapid separation and quantification of 147 Nd in unknown samples.

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

High Accuracy Transition Metal Effective Cores for the Many-Body Diffusion Monte Carlo Method

Practical applications of the real-space diffusion Monte Carlo (DMC) method require the removal of core electrons, where currently localization approximations of semilocal potentials are generally used in the projector. Accurate calculations of complex solids and large molecules demand minimizing the impact of approximated atomic cores. Prior works have shown that the errors from such approximations can be sizable in both finite and periodic systems. In this work, we show that a class of differential pseudopotentials, known as pseudo-Hamiltonians, can be constructed for the 3d transition metal atoms, entirely removing the need for any localization scheme in the DMC projector. As a proof of principle, we demonstrate the approach for the case of Co. In order to minimize errors in the pseudo-Hamiltonian at the many-body level, we generalize the recently proposed correlation-consistent pseudopotential generation scheme to successively close semilocal representations of the differential potentials. Our generation scheme successfully produces potentials tailored specifically for real space projector quantum Monte Carlo methods with low error at the many-body level, i.e., with many-body scattering properties very close to relativistic all-electron results. In particular, we show that the agreement with respect to atomic and molecular quantities reach chemical accuracy in many cases-on par with the most accurate semilocal pseudopotentials available. Further, our pseudo-Hamiltonian generation scheme utilizes standard quantum chemistry codes designed only to work with semilocal pseudopotentials, enabling straightforward generation of pseudo-Hamiltonians for additional elements in future works.

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

Accurate calculation of many-body energies in water clusters using a classical geometry-dependent induction model

We incorporate geometry-dependent distributed multipole and polarizability surfaces into an induction model that is used to describe the 3- and 4-body terms of the interaction between water molecules. The expansion is carried out up to hexadecapole with the multipoles distributed on the atom sites. Dipole-dipole, dipole-quadrupole, and quadrupole-quadrupole distributed polarizabilities are used to represent the response of the multipoles to an electric field. We compare the model against two large databases consisting of 43,844 3-body terms and 3,603 4-body terms obtained from high level ab initio calculations previously used to fit the MB-pol and q-AQUA interaction potentials. The classical induction model with no adjustable parameters reproduces the ab-initio 3- and 4-body terms contained in these teo Databases with a Root-Mean-Square-Error (RMSE) of 0.104/0.058 and a Mean-Absolute-Error (MAE) of 0.054/0.026 kcal/mol, respectively, results that are on a par with those obtained 1 by fitting the same data using tens of thousands of Permutationally Invariant Polynomials (PIPs). This demonstrates the accuracy of this physically motivated model in describing the 3- and 4-body terms in the interactions between water molecules with no adjustable parameters. The triple-dipole-dispersion energy was included in the 3-body energy and was found to be small but not quite negligible. The model represents a practical, efficient and transferable approach for obtaining accurate non-additive interactions for multi-component systems without the need of performing tens of thousands of high level electronic structure calculations and fitting them with tens of thousands of PIPs.

molecular analysis water, aqueous↗
DOE OSTI2026

Solvent Stabilization of Protic Oxonium/Ammonium Intermediates in Cation Radical Cyclization Reactions Investigated via Computational Approaches

Anodic intramolecular cyclization reactions have substantial synthetic utility for formation of cyclic carbon–carbon or carbon–heteroatom bonds. For cases of intramolecular trapping of a cation radical by a protic nucleophile, the cyclization step coincides with a substantial increase in substrate acidity and thus may exhibit particularly pronounced solvent effects. In this computational work, we employ both quantum chemical (QM) and quantum mechanics/molecular mechanics (QM/MM) methods to compute solvent effects on free energy profiles for cyclization and deprotonation reaction steps for cation radical intermediates of substrates representative for anodic intramolecular cyclizations. We find substantial solvent contribution to the thermodynamic driving force for cation radical cyclization; for example, methanol and tetrahydrofuran solvents provide ∼30–35 kJ/mol driving force to form cyclic oxonium cation radicals and ∼15–25 kJ/mol driving force to form cyclic ammonium cation radicals, compared to baseline reactions in dichloromethane solvent. Given that these solvent shifts are on par with the innate cyclization reaction thermodynamics, the choice of solvent plays a crucial role in promoting/driving the cation radical cyclization step. Methanol is particularly effective at facilitating rapid deprotonation of the cyclic cation radical intermediate, which may lead to the full electrochemical process (e.g., second electron transfer) proceeding heterogeneously at the anode.

Khan, Shahriar [ORNL] (ORCID:0000000289138430)↗
DOE OSTI2020

Sputtered p-Type Cu x Zn 1– x S Back Contact to CdTe Solar Cells

As thin-film cadmium telluride (CdTe) solar cells gain prominence, one particular challenge is optimizing contacts and their interfaces to transfer charge without losses in efficiency. Back contact recombination is still significant and will prevent CdTe solar technology from reaching its full potential in device efficiency, and transparent back contacts have not been developed for bifacial solar technology or multijunction solar cells. To address these challenges, here we investigate sputtered Cu x Zn 1– x S as a p-type semi-transparent back contact material to thin-film polycrystalline CdTe solar cells at Cu concentrations x = 0.30, 0.45, and 0.60. This material is selected for its high hole conductivity (160–2120 S cm –1 ), wide optical band gap (2.25–2.75 eV), and variable ionization potential (approximately 6–7 eV) that can be aligned to that of CdTe. We report that without device optimization, CdTe solar cells with these Cu x Zn 1– x S back contacts perform as well as control cells with standard ZnTe:Cu back contacts. We observe no reduction in external quantum efficiency, low contact barrier heights of approximately 0.3 eV, and carrier lifetimes on par with those of baseline CdTe. These cells are relatively stable over one year in air, with V OC and efficiency of the x = 0.30 cell decreasing by only 1 and 3%, respectively. Using scanning electron microscopy and scanning transmission electron microscopy to investigate the Cu x Zn 1– x S/CdTe interface, we demonstrate that the Cu x Zn 1– x S layer segregates into a bilayer of Cu-Te-S and Zn-Cd-S, and thermodynamic reaction calculations support these findings. Despite its bilayer formation, the back contact still functions well. This investigation explains some of the physical mechanisms governing the device stack, inspires future work to understand interfacial chemistry and charge transfer, and elicits optimization to achieve higher-efficiency CdTe cells.

14 SOLAR ENERGY↗
DOE OSTI2021

Patternable Mesoporous Thin Film Quantum Materials via Block Copolymer Self-Assembly: An Emergent Technology?

Recent developments in quantum materials hold promise for revolutionizing energy and information technologies. The use of soft matter self-assembly, for example, by employing block copolymers (BCPs) as structure directing or templating agents, offers facile pathways toward quantum metamaterials with highly tunable mesostructures via scalable solution processing. Here, we report the preparation of patternable mesoporous niobium carbonitride-type thin film superconductors through spin-coating of a hybrid solution containing an amphiphilic BCP swollen by niobia sol precursors and subsequent thermal processing in combination with photolithography. Spin-coated as-made BCP-niobia hybrid thin films on silicon substrates after optional photolithographic definition are heated in air to produce a porous oxide, and subsequently converted in a multistep process to carbonitrides via treatment with high temperatures in reactive gases including ammonia. Grazing incidence small-angle X-ray scattering suggests the presence of ordered mesostructures in as-made BCP-niobia films without further annealing, consistent with a distorted alternating gyroid morphology that is retained upon thermal treatments. Wide-angle X-ray scattering confirms the synthesis of phase-pure niobium carbonitride nanocrystals with rock-salt lattices within the mesoscale networks. Electrical transport measurements of unpatterned thin films show initial exponential rise in resistivity characteristic of thermal activation in granular systems down to 12.8 K, at which point resistivity drops to zero into a superconducting state. Magnetoresistance measurements determine the superconducting upper critical field to be over 16 T, demonstrating material quality on par with niobium carbonitrides obtained from traditional solid-state synthesis methods. Here. we discuss how such cost-effective and scalable solution-based quantum materials fabrication approaches may be integrated into existing microelectronics processing, promising the emergence of a technology with tremendous academic and industrial potential by combining the capabilities of soft matter self-assembly with quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Oxygen-Vacancy Abundant Nanoporous Ni/NiMnO 3 /MnO 2 @NiMn Electrodes with Ultrahigh Capacitance and Energy Density for Supercapacitors

High-performance energy storage devices (HPEDs) play a critical role in the realization of clean energy and thus enable the overarching pursuit of nonpolluting, green technologies. Supercapacitors are one class of such lucrative HPEDs; however, a serious limiting factor of supercapacitor technology is its sub-par energy density. Here, this report presents hitherto unchartered pathway of physical deformation, chemical dealloying, and microstructure engineering to produce ultrahigh-capacitance, energy-dense NiMn alloy electrodes. The activated electrode delivered an ultrahigh specific-capacitance of 2700 F/cm 3 at 0.5 A/cm 3 . The symmetric device showcased an excellent energy density of 96.94 Wh/L and a remarkable cycle life of 95% retention after 10,000 cycles. Transmission electron microscopy and atom probe tomography studies revealed the evolution of a unique hierarchical microstructure comprising fine Ni/NiMnO 3 nanoligaments within MnO 2 -rich nanoflakes. Theoretical analysis using density functional theory showed semimetallic nature of the nanoscaled oxygen-vacancy-rich NiMnO 3 structure, highlighting enhanced carrier concentration and electronic conductivity of the active region. Furthermore, the geometrical model of NiMnO 3 crystals revealed relatively large voids, likely providing channels for the ion intercalation/de-intercalation. The current processing approach is highly adaptable and can be applied to a wide range of material systems for designing highly efficient electrodes for energy-storage devices.

25 ENERGY STORAGE↗
DOE OSTI2020

Effect of Molecular Weight and Layer Thickness on Dielectric Breakdown Strength of Neat and Homopolymer Swollen Lamellar Block Copolymer Films

Designing next-generation lightweight pulsed power devices hinges on understanding the factors influencing the energy storage performance of dielectric materials. Polymer dielectric films have a quadratic dependence of energy storage on the voltage breakdown strength and strategies to enhance the breakdown strength are expected to yield a path toward high energy storage densities. Highly stratified lamellar block copolymer (L-BCP) films of model polystyrene-b-polymethylmethacrylate (PS-b-PMMA) exhibited as much as ~50% enhancement in breakdown voltage (E BD ), (225 % increase in stored energy density, U~ E BD 2 ), compared to unordered as-cast L-BCP films. Such an energy density using amorphous polymer is on par with industry-standard semi-crystalline biaxially oriented polypropylene (BOPP), and as such a notable development in the field. This work develops a deeper understanding of the molecular mechanisms of E BD enhancement in L-BCP films, due to combination of interface formation and spatial isolation of the chain ends into segregated zones. We further confirm the role of chain ends in the breakdown process blending a low M n L-BCP with matched M n homopolymers to attain same layer spacing as neat L-BCP of higher M n . E BD shows a significant decrease at low homopolymer fractions due to increased net chain end density within swollen ordered L-BCP domains in wet-brush regime, followed by increased E BD due to layer thickness increase via segregated “interphase layer” formation by excess homopolymers. Notably, E BD of homopolymer swollen L-BCPs is always lower than neat L-BCP of the same domain spacing, due to overall adverse chain ends contribution from homopolymers. These findings provide important selection rules for L-BCPs for designing next-generation flexible electronics with high energy density solid-state BCP film capacitors.

36 MATERIALS SCIENCE↗