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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Mimicking associative learning using an ion-trapping non-volatile synaptic organic electrochemical transistor

Associative learning, a critical learning principle to improve an individual’s adaptability, has been emulated by few organic electrochemical devices. However, complicated bias schemes, high write voltages, as well as process irreversibility hinder the further development of associative learning circuits. Here, by adopting a poly(3,4-ethylenedioxythiophene):tosylate/Polytetrahydrofuran composite as the active channel, we present a non-volatile organic electrochemical transistor that shows a write bias less than 0.8 V and retention time longer than 200 min without decoupling the write and read operations. By incorporating a pressure sensor and a photoresistor, a neuromorphic circuit is demonstrated with the ability to associate two physical inputs (light and pressure) instead of normally demonstrated electrical inputs in other associative learning circuits. To unravel the non-volatility of this material, ultraviolet-visible-near-infrared spectroscopy, X-ray photoelectron spectroscopy and grazing-incidence wide-angle X-ray scattering are used to characterize the oxidation level variation, compositional change, and the structural modulation of the poly(3,4-ethylenedioxythiophene):tosylate/Polytetrahydrofuran films in various conductance states. The implementation of the associative learning circuit as well as the understanding of the non-volatile material represent critical advances for organic electrochemical devices in neuromorphic applications.

42 ENGINEERING↗
DOE OSTI2020

Giant piezoelectricity in oxide thin films with nanopillar structure

High-performance piezoelectric materials are critical components for electromechanical sensors and actuators. For more than 60 years, the main strategy for obtaining large piezoelectric response has been to construct multiphase boundaries, where nanoscale domains with local structural and polar heterogeneity are formed, by tuning complex chemical compositions. We used a different strategy to emulate such local heterogeneity by forming nanopillar regions in perovskite oxide thin films. We obtained a giant effective piezoelectric coefficient d 33 , f * of ~1098 picometers per volt with a high Curie temperature of ~450°C. Our lead-free composition of sodium-deficient sodium niobate contains only three elements (Na, Nb, and O). The formation of local heterogeneity with nanopillars in the perovskite structure could be the basis for a general approach to designing and optimizing various functional materials.

Science & Technology - Other Topics↗
DOE OSTI2025

Bridging microscopic dynamics and rheology in the yielding of charged colloidal suspensions

The yielding of soft materials is critical to many natural and industrial processes, yet experimental insights into microscopic aspects of yielding are limited. This study combines angle X-ray scattering, X-ray photon correlation spectroscopy, and in situ rheology (Rheo-SAXS-XPCS) with fast lubrication dynamics simulations to examine how interparticle interactions influence yielding in charged colloidal suspensions. By tuning attraction through salt addition, we compare repulsive and attractive systems under deformation. Repulsive suspensions yield uniformly with Andrade-like creep and minimal structural change. In contrast, attractive suspensions show complex behaviors, including shear banding, delayed yielding, and resolidification, governed by transient dynamics at shear band interfaces. These results directly link microscopic particle dynamics to macroscopic flow and demonstrate how interaction potentials control rheological behavior. This work offers a framework for designing soft materials with tailored properties for applications in coatings, food processing, drug delivery, and other technologies requiring precise mechanical control.

Molecular Dynamics Simulation↗
DOE OSTI2025

Computationally Guided and Experimentally Validated Design of Custom Chelators for Critical Mineral Recovery

Selective, high throughput separation of target critical metals from complex environments such as fly ash leachates and mining process streams presents a significant challenge for economical production. Custom chelators and sorbents are an attractive technology for selective metal extraction, however it can be difficult to predict their performance, and significant experimental efforts are often required to develop chelating technologies. Here, we present a computational strategy focused on modelling chelator-metal binding interactions and benchmark these results versus experimental data. A computational pipeline combining forcefield, semiempirical, and meta-GGA methods with a thermodynamic framework optimized for error cancellation has been developed to predict binding energies of chelator complexes towards critical mineral recovery applications. This approach, originally validated on [2.2.2] cryptates binding mono- and divalent cations, demonstrated robust predictive capabilities with an R2 of 0.850 against experimental aqueous binding energies. The workflow includes metadynamics for exploring high-dimensional potential energy surfaces and a cluster-continuum model for accurate yet computationally efficient solvation modeling. Error cancellation between solvation energies of free and chelator-coordinated ions enables faster convergence, even with finite cluster sizes. Initial studies on the cryptates revealed consistent metal-ligand coordination patterns, with systematic variations influenced by ion size and charge, highlighting key structural features linked to binding selectivity. Further studies of a proprietary chelator have resulted in identification of previously unreported selectivity towards economically significant metals, which in-house experiments have confirmed, demonstrating the feasibility of this approach. By applying this methodology to new chelators targeting critical minerals such as lithium, cobalt, nickel and other strategic metals, we aim to accelerate the discovery of next-generation chelators for efficient recovery, recycling, and separation processes. This computational framework serves as the backbone of a high-throughput design pipeline tailored for sustainable resource utilization and may be applied to a wide range of systems to meet experimental needs.

computational materials↗
DOE OSTI2025

Halide Vapor Phase Epitaxy of Ge from an Elemental Source

Halide vapor phase epitaxy shows promise for low-cost photovoltaic device manufacturing because of its high growth rates and lower cost elemental precursors but previously has not been used to deposit epitaxial Ge. Here, we demonstrate Ge deposition by generating GeCl 2 in situ from solid Ge and HCl in a N 2 ambient. To achieve Ge growth, we inject AsH 3 and PH 3 as sources of active hydrogen to the growth surface to create a driving force for growth. We do not observe Ge growth unless a supply of hydrogen is added, consistent with thermodynamic calculations. Furthermore, we show the hydrogen source must crack readily on the substrate surface to enable growth; relatively stable sources such as H 2 do not cause growth. Unintentional group V doping is one drawback of using AsH 3 and PH 3 to drive the Ge reaction. We observed As or P concentrations in the Ge films ranging from 4 x 10 17 to 1 x 10 18 atoms/cm 3 , concentrations that can drastically influence device characteristics. However, we note there are numerous other "helper molecule" options that can provide active hydrogen without doping or etching the material. This work provides a path forward for Ge deposition for optoelectronic devices from an elemental source.

14 SOLAR ENERGY↗
DOE OSTI2024

Anomalous lattice thermal conductivity increase with temperature in cubic GeTe correlated with strengthening of second-nearest neighbor bonds

Understanding thermal transport mechanisms in phase change materials is critical to elucidating the microscopic picture of phase transitions and advancing thermal energy conversion and storage. Experiments consistently show that cubic phase germanium telluride (GeTe) has an unexpected increase in lattice thermal conductivity with rising temperature. Despite its ubiquity, resolving its origin has remained elusive. In this work, we carry out temperature-dependent lattice thermal conductivity calculations for cubic GeTe through efficient, high-order machine-learned models and additional corrections for coherence effects. We corroborate the calculated phonon properties with our inelastic X-ray scattering measurements. Our calculated lattice thermal conductivity values agree well with experiments and show a similar increasing trend. Through additional bonding strength calculations, we propose that a major contributor to the increasing lattice thermal conductivity is the strengthening of second-nearest neighbor interactions. The findings herein serve to deepen our understanding of thermal transport in phase-change materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Quantifying disorder one atom at a time using an interpretable graph neural network paradigm

Abstract Quantifying the level of atomic disorder within materials is critical to understanding how evolving local structural environments dictate performance and durability. Here, we leverage graph neural networks to define a physically interpretable metric for local disorder, called SODAS. This metric encodes the diversity of the local atomic configurations as a continuous spectrum between the solid and liquid phases, quantified against a distribution of thermal perturbations. We apply this methodology to four prototypical examples with varying levels of disorder: (1) grain boundaries, (2) solid-liquid interfaces, (3) polycrystalline microstructures, and (4) tensile failure/fracture. We also compare SODAS to several commonly used methods. Using elemental aluminum as a case study, we show how our paradigm can track the spatio-temporal evolution of interfaces, incorporating a mathematically defined description of the spatial boundary between order and disorder. We further show how to extract physics-preserved gradients from our continuous disorder fields, which may be used to understand and predict materials performance and failure. Overall, our framework provides a simple and generalizable pathway to quantify the relationship between complex local atomic structure and coarse-grained materials phenomena.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A practical approach for identifying various polarization behaviors of redox-stable electrodes in symmetrical solid oxide fuel cells

In symmetrical solid oxide fuel cells, comprehensively understanding the elementary reaction processes and the polarization behaviors of redox-stable electrode materials is critical for further optimization of the electrode performance. In this work, a systematical and practical approach, based on electrochemical impedance spectroscopy technology, is applied to identify the rate-limiting elementary reactions of the redox-stable electrodes. The feasibility of this proposed method is demonstrated in symmetrical solid oxide fuel cells with Sr 2 Fe 1.5 Mo 0.5 O 6-σ -Ce 0.9 Gd 0.1 O 1.95 as electrodes. Based on the characteristic frequency ranges and the experimental results tested under various fuel gas components, operating temperatures, and discharge current densities, the rate-limiting steps of the cathode are associated with the formation of adsorbed oxygen ions and the combination of oxygen ions and oxygen vacancies, while the rate-limiting steps of the anode are ascribed to the hydrogen dissociated adsorption and the steam desorption processes. This experimental and analysis framework can be straightforwardly extended to other electrode materials to unravel their electrochemical performance in detail.

25 ENERGY STORAGE↗
DOE OSTI2024

Sustainable layered cathode with suppressed phase transition for long-life sodium-ion batteries

Sodium-ion batteries are among the most promising alternatives to lithium-based technologies for grid and other energy storage applications due to their cost benefits and sustainable resource supply. For the cathode—the component that largely determines the energy density of a sodium-ion battery cell—one major category of materials is P2-type layered oxides. Unfortunately, at high state-of-charge, such materials tend to undergo a phase transition with a very large volume change and consequent structural degradation during long-term cycling. Here we address this issue by introducing vacancies into the transition metal layer of P2-Na$_{0.7}$Fe$_{0.1}$Mn$_{0.75\square}$$_{0.15}$O2 (‘$_{\square}$’ represents a vacancy). The transition metal vacancy serves to suppress migration of neighbouring Na ions and therefore maintain structural and thermal stability in Na-depleted states. Moreover, the specific Na-O-$_{\square}$ configuration triggers a reversible anionic redox reaction and boosts the energy density. As a result, the cathode design here enables pouch cells with energy densities of 170 Wh kg -1 and 120 Wh kg -1 that can operate for over 600 and 1,000 cycles, respectively. In conclusion, our work not only suggests a feasible strategy for cathode design but also confirms the possibility of developing a battery chemistry that features a reduced need for critical raw materials.

25 ENERGY STORAGE↗
DOE OSTI2024

High Speed Impact Testing of UHMWPE Composite Using Orthogonal Arrays

Abstract Background Ultra high molecular weight polyethylene composites are fiber based composites used in armor applications. While some characterization has been conducted experimentally, this study varies multiple parameters simultaneously to investigate material response under a wide range of conditions. Objective This work focuses on characterizing the response of Dyneema ® HB26 hard laminate composites under high-speed impacts to examine the influence of plate diameter, clamping pressure, and plate spacing on target performance. Additionally, micro Computer Tomography scans are used to nondestructively evaluate the damage evolution in the targets. Methods These scan results are used in concert with more traditional armor performance metrics to evaluate the effect of various parameters using the method of orthogonal array analysis. This technique allows for multiple variables to be investigated in the same test series, saving time and budget while still providing quality results across a range of variables and variable values. Results We conclude that of the parameters investigated, the plate spacing parameter has the largest effect on performance, followed by the plate diameter. Bolt torque was found to not have a significant impact on results, indicating that an edge clamping pressure is not critical to material response. Additionally, by examining the high resolution scans, we can quantify the damage with an effective damage angle and that this angle is a good predictor of performance. Conclusion Finally a damage theory involving the effective bending strength of the plates is discussed as an explanation for all of the results observed in this test series.

Hannah, T. (ORCID:0000000230261362)↗
DOE OSTI2020

Revealing the synergistic effects of sequential and simultaneous dual beam irradiations in tungsten via in-situ TEM

Elucidating the synergistic effects of different energetic beams on the radiation response of nuclear materials is critical for developing an improved methodology for their evaluation when exposed to extreme environments. This article describes in-situ sequential (He implantation followed by Kr irradiation and vice-versa) and simultaneous (heavy ion Kr irradiation and He implantation) dual beam irradiations performed on tungsten at 1223 K. Dislocation loop density, average area, and total loop damage as a function of irradiation history and dose/fluence are quantified. The loop Burgers vectors and cavity damage (cavity density, size and total change in volume) are also determined at the final maximum dose for each condition. The loop damage evolution was different in all cases, with the smallest loop damage observed in the simultaneous experiment. Annihilation of Kr generated dislocation loops during He implantation in the Kr + He experiment was an unanticipated observation that may be explained by the dynamic evolution of dislocation loop sink strengths and time-dependent defect fluxes. Dislocation loop raft formation, denuded zones near extended defects, and cavity damage are compared across the different conditions. The phenomena observed and discussed in this work will stimulate further experimental and computational modeling activities leading to improved fundamental understanding of the irradiation response of nuclear materials under reactor-similar environments.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Life Cycle Inventories and Data Gap Analysis for Rare Earth Elements: Neodymium and Dysprosium from Mining to Magnets

The United States demand for Neodymium-Iron-Boron (NdFeB) magnets, produced from rare earth elements (REEs) such as (Nd) and Dysprosium (Dy), far exceeds its nascent domestic production capacity, rendering it reliant on vulnerable global supply chains dominated by China. To guide research and development investments in securing U.S. REE supply, defensible benchmark metrics across environmental, economic, and social dimensions are needed. In this study, we built globally-representative, process-based cradle-to-cradle life cycle inventories for Nd and Dy in NdFeB magnets lifecycles, encompassing primary material acquisition, beneficiation, smelting and refining, metal processing, specialty alloy and chemical transformation, subcomponent manufacturing, consumer application (use phase) and end-of-life management. We carried out detailed literature review, and applied process engineering principles to build industry-representative upscaled life cycle inventories for both metals. We used these models to conduct bottom-up literature review and gap analysis on existing literature, compilation of data sources for each life cycle stage (and transformations where necessary), and a preliminary technoeconomic analysis (TEA)/life cycle costing analysis (LCCA). Findings from this work emphasize the need for metal specific, representative REE LCIs to establish robust benchmarks for advancing sustainable REE technologies and guiding R&D in REE supply chains.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2025

Energy, greenhouse gas, and water life cycle analysis of synthetic graphite anode production in the United States

This study presents a comprehensive life cycle analysis of potential synthetic graphite battery anode material (BAM) production in the U.S. based on industrial-scale data. The analysis focuses on three impacts: greenhouse gas (GHG) emissions, total energy use, and water consumption. We also conducted sensitivity analyses to evaluate the effect of variation in process parameters and energy sources used for synthetic graphite BAM production on its life cycle GHG emissions. A detailed supply chain analysis of graphite BAM in the U.S. was also undertaken, along with a study of its associated GHG emissions. The results show GHG emissions of 29.7 kg CO 2 -eq. per kg BAM, total energy use of 580 MJ kg −1 BAM, and water consumption of 121 L kg −1 BAM for the baseline condition. The graphitization step is a major process hotspot, contributing to over 74% of all impacts. This is attributed to the energy and material input requirements for this step, particularly through the use of crucibles. Across the entire synthetic graphite production process, electricity is the primary contributor, followed by crucibles used in graphite block production, and then calcined petroleum coke. Sensitivity analyses indicate that improvement in micronization yield, reuse of crucibles, and use of low-carbon nuclear energy can significantly reduce GHG emissions of potential domestic graphite production (by ∼70%). Supply chain analysis identified major graphite BAM sources in the U.S. and showed that the U.S. has a competitive advantage in domestic production of synthetic graphite BAM in terms of reduced life cycle GHG emissions compared to present-day imported sources (by ∼20%).

Battery anode↗
DOE OSTI2024

Screening of Polar Electron-Phonon Interactions near the Surface of the Rashba Semiconductor BiTeCl

Understanding electron-phonon coupling in noncentrosymmetric materials is critical for controlling the internal fields which give rise to Rashba interactions. We apply time- and angle-resolved photoemission spectroscopy (trARPES) to study coherent phonons in the surface and bulk regions of the polar semiconductor BiTeCl. Aided by \textit{ab initio} calculations, our measurements reveal the coupling of out-of-plane $A_1$ modes and an in-plane $E_2$ mode. By considering how these modes modulate the electric dipole moment in each unit cell, we show that the polar $A_1$ modes are more effectively screened in the metallic surface region, while the non-polar $E_2$ mode couples in both regions. Finally, in addition to informing strategies to optically manipulate Rashba interactions, this work has broader implications for the behavior of electron-phonon coupling in systems characterized by inhomogeneous dielectric environments.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unzipping hBN with ultrashort mid-infrared pulses

Manipulating the nanostructure of materials is critical for numerous applications in electronics, magnetics, and photonics. However, conventional methods such as lithography and laser writing require cleanroom facilities or leave residue. We describe an approach to creating atomically sharp line defects in hexagonal boron nitride (hBN) at room temperature by direct optical phonon excitation with a mid-infrared pulsed laser from free space. We term this phenomenon “unzipping” to describe the rapid formation and growth of a crack tens of nanometers wide from a point within the laser-driven region. Formation of these features is attributed to the large atomic displacement and high local bond strain produced by strongly driving the crystal at a natural resonance. This process occurs only via coherent phonon excitation and is highly sensitive to the relative orientation of the crystal axes and the laser polarization. Its cleanliness, directionality, and sharpness enable applications such as polariton cavities, phonon-wave coupling, and in situ flake cleaving.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Strong and ductile FeNiCoAl-based high-entropy alloys for cryogenic to elevated temperature multifunctional applications

The highly tunable properties of multi-principal element alloys, commonly known as high-entropy alloys (HEAs), provide a remarkable potential for the development of superior materials for critical structural applications that involve extreme conditions. However, the optimization of the properties of HEAs has been primarily limited to behavior at either low or high temperatures. We report on a non-equiatomic, heterostructured, high-entropy alloy FeNiCoAlTaB which possesses remarkable combinations of mechanical properties across a wide range of temperatures from 77 K to 1073 K. The current metastable alloy presents good ductility and superior engineering tensile strengths of 2.2 GPa, 1.4 GPa, 800 MPa, and 500 MPa at 77 K, 298 K, 873 K, and 1073 K, respectively. This behavior is achieved by a synergic sequence of individual mechanisms that are activated at different temperatures. The alloy even displays pseudoelasticity at 77 K with an applied load up to 2 GPa. This work provides a methodology for tailoring structural heterogeneity and metastability in the design and fabrication of multifunctional HEAs that will outperform known metals and alloys over a wide range of temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Computed Tomography Scanning and Geophysical Measurements of the Clinton Formation in Ohio

Computed tomography and multi-sensor core logging of core material from twelve Ohio wells held by the Ohio Department of Natural Resources, Division of Geological Survey to make publicly available core information from the Early Silurian Clinton Formation in Eastern Ohio. Describes data available can be accessed from NETL’s Energy Data eXchange (EDX) online system, https://edx.netl.doe.gov/dataset/ct-and-geophysical-data-of-ohio-clinton-sands.

58 GEOSCIENCES↗
DOE OSTI2025

A life cycle assessment of e-hydrogen production using proton-exchange membrane water electrolysis coupled with desalination in Saudi Arabia

Hydrogen, considered a crucial element in the transition towards a sustainable energy future, offers the potential to mitigate greenhouse gas (GHG) emissions and reduce reliance on fossil fuels. Here, this study explores the viability of hydrogen production using proton exchange membrane water electrolysis (PEMWE) as a key driver of decarbonization within the Vision 2030 framework in the Kingdom of Saudi Arabia. A first-of-a-kind life cycle assessment (LCA) of electrolytic hydrogen (e-hydrogen) production using PEMWE in the Kingdom is performed. As the hydrogen will be produced in a freshwater scarce region, the inclusion of water desalination processes adds an important dimension to the assessment, reflecting the local context and resource availability. Two main renewable energy scenarios are assessed: solar energy through photovoltaics (PV) and wind energy through onshore turbines. The global warming potential (GWP) results indicate a GHG emissions reduction of up to 95 % compared to the state-of-the-art steam methane reforming process if the electrolysis process is powered exclusively by renewable electricity. The scenarios powered by solar and wind energy result in 3.66 and 0.76 kg CO 2 eq/kg H 2 , respectively. The metal depletion is assessed to consider the requirement of rare materials, with a 7.19 × 10 −2 kg Cu eq/kg H 2 for the solar scenario and 2.82 × 10 −2 kg Cu eq/kg H 2 for the wind scenario. A contribution analysis reveals that the majority of emissions in both scenarios originate from the electricity used for electrolysis, with the electrolyser itself contributing minimally. The absolute impact of the water desalination process is the same in both scenarios; however, it appears more prominent in the wind-powered case due to the significantly lower overall emissions in that scenario. The findings underscore the importance of renewable energy integration and process optimization in minimizing environmental impacts and advancing the sustainability of e-hydrogen production.

08 HYDROGEN↗