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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 OSTI2023

Behavioral simulations and experimental evaluations of stress induced spatial nonuniformity of dynamic bulk modulus in additive friction stir deposited AA 6061

Additive friction stir deposition (AFSD) is a rapidly developing solid-state additive manufacturing (AM) technology that enables the fabrication of customized products on a relatively large scale. The unique forge-liked process offers high quality products with refined equiaxed microstructure and exceptional mechanical performance. However, in AFSD, the spatially distributed mechanical properties within a deposited layer have not been established so far, due to the lack of a suitable large-scale mapping method. In the present work, an ultrasonic dynamic-elasticity mapping method was employed to map the distribution of physical properties in a AFSD 6061 Al. Strong spatial asymmetries in elastographies were mainly due to the residual stresses. The origin of the asymmetries was investigated through thermo-mechanical simulations of the AFSD process. It was observed that majority of the asymmetries were associated with the mechanical residual stresses instead of the symmetric thermal residual stresses during linear deposition of the AFSD process. However, the thermal residual stresses can be manipulated to become asymmetric with a 90° turn in the linear deposition path, due to the difference between the levels of cooling along the edges of the inner and outer corners. Hence, the mechanical and thermo-mechanical residual stresses can be additive or subtractive depending on the direction of the turns. Here, such numerically predicted behaviors were also experimentally observed on the AFSD fabricated samples by ultrasonic elastography. Furthermore, additional preliminary studies on multi-layer AFSD fabrications show the asymmetric mechanical stresses generated during the deposition process on different layers generate constructive or destructive interference which results to spatially variable dynamic bulk modulus depending on the deposition orientations of layers.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Integrated simulation of U-10Mo monolithic fuel swelling behavior

Here, a separate computational branch has been implemented within the DART (Dispersion Analysis Research Tool) computational code to simulate the swelling behavior of U-10Mo monolithic fuel under the operating conditions of high-power research and test reactors (RTRs). The monolithic branch of the DART code implements a mechanistic rate-theory-based fission-gas-behavior model for the calculation of fission gas swelling, as well as a suite of thermal, physical, and mechanical models to take into account various processes occurring in RTR fuels during irradiation. In order to accurately simulate and eventually predict U-10Mo monolithic fuel irradiation behavior, the code uses materials properties calculated with lower length-scale computational methods, such as gas atom diffusivity and U-Mo surface energy from atomic simulations and grain-morphology-specific recrystallization kinetics (recrystallized fuel volume fractions vs. fission density) predicted using the phase-field method. The remainder of fission gas behavior parameters used in the model were calibrated with measured intergranular bubble size distributions. With this integrated simulation approach, the swelling behavior of U-10Mo monolithic fuel was simulated for various initial grain sizes at different operating conditions and compared with measured data. Furthermore, because limited experimental data exist for parameter calibration detailed sensitivity studies for the important parameters used in the fission gas behavior model were performed in order to examine their impact on both intergranular gas bubble morphology at low fission density, and on total porosity at high fission density.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Recent advancements in high performance polymer electrolyte fuel cell electrode fabrication – Novel materials and manufacturing processes

The global effort to introduce polymer electrolyte fuel cells for clean and renewable energy to the market is increasing the demand for high performance, robust and affordable membrane electrode assemblies (MEAs). There is not yet a standard method for large scale production of MEAs, or the methods employed are generally unsatisfactory in terms of quality and performance. A large number of published data of newly developed catalyst and electrolyte materials, claim to improve the state of the art, but are often not fully comparable due to different experimental studies and experimental designs. This article summarizes the trends in material developments and emerging MEA-manufacturing techniques. The materials and techniques are systematically compared in terms of cell performance and scalability. Current and future scientific challenges are identified and analysed based on published findings over the past five years. Finally, the results of the cited papers have been quantitatively compared to each other and to the internal benchmarks used in each cited work to provide a complete picture of the state of the art in PEFC MEA manufacturing.

25 ENERGY STORAGE↗
DOE OSTI2021

Bayesian automated weighting of aggregated DFT, MD, and experimental data for candidate thermodynamic models of aluminum with uncertainty quantification

Atomic-scale modeling methods such as density functional theory (DFT) and molecular dynamics (MD) can predict the thermodynamic properties of materials at a lower cost than experimental measurements. However, their regular usage in thermodynamic model construction is hampered by the lack of quantitative agreement with experimental measurements and the lack of uncertainty estimates on the data. To make regular usage of this atomistic simulation data, it is important to assess whether the atomistic simulation datasets, by themselves or in combination with experimental measurements, result in the same physics-informed models best supported by experimental measurements alone. Here, models of aluminum thermodynamic properties are discussed using three data sources: atomistic calculations (DFT and MD), experiments, and a combination of atomistic calculations and experiments. The study shows that, after ensuring self-consistency in predicting key invariant points, both experimental measurements and atomistic calculations can significantly contribute to an optimal model.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Assessment of Near-Term Fuel Screening and Qualification Needs for Nuclear Thermal Propulsion Systems

Nuclear thermal propulsion (NTP) is an in-space propulsion technology capable of both high specific impulse (850–1000 s) and thrust (44–1112 kN), which can help reduce trip times for crewed missions beyond low Earth orbit. NTP technology has been demonstrated during historic programs. Over 20 ground test reactor experiments were performed, which demonstrated the prototypic reactor operations, during the Nuclear Engine for Rocket Vehicle Application (NERVA)/Rover program (1955–1972). Although historical programs have shown that NTP is a viable in-space propulsion technology, developing NTP in modern programs is contingent on the development and qualification of ultrahigh-temperature nuclear fuel technologies that can withstand engine operating conditions. In historical NTP development programs such as NERVA/Rover, prototypic reactor/engine schemes were ground tested to assess the overall system feasibility and to qualify the reactor fuel forms for eventual flight systems. Although this approach is effective to verify fuel performance under prototypic conditions, relying solely on full-scale NTP reactor tests as the pathway for verifying or qualifying fuel is inefficient and cost prohibitive today. Additionally, modern nuclear licensing requirements state that before test reactor approval, reactor components and fuel elements should be qualified via non-nuclear (out-of-pile) and nuclear (in-pile) testing under representative operating conditions. Using this methodology, fuel matures as production scale fabrication methods are established, and as produced fuel performance is demonstrated. Here, this paper provides an overview of historical approaches to NTP fuel performance maturation, including fuel screening and qualification needs, and provides insight for establishing an efficient testing paradigm that can be implemented to rapidly and affordably develop NTP fuel forms for eventual qualification.

42 ENGINEERING↗
DOE OSTI2023

Interphasial engineering for Ni-rich NMC cathode materials

Ni-rich LiNi 1-x-y Mn x CoyO 2 , (NMC: 1-x-y ≥ 0.6) are promising cathode materials for lithium-ion batteries (LIBs) due to high reversible capacity and low cost. However, the fast capacity decay and voltage fading caused by interphasial instability requires improvement. The unstable cathodeelectrolyte interphase (CEI) and transition metal (TM) dissolution at higher voltages can lead to the drastic deterioration of electrochemical performance. In this review, recent approaches to novel electrolyte and additive design, cathode engineering including artificial CEI, and doping/coating on the surface of particles or the whole electrode are comprehensively summarized. In conclusion, the importance of multi-model and multi-scale characterization methods in understanding the effects of interphasial chemistry on battery performance is highlighted.

25 ENERGY STORAGE↗
DOE OSTI2021

An Implementation of Replica Exchange with Dynamical Scaling for Efficient Large-Scale Simulations

An implementation of the replica exchange with dynamical scaling (REDS) method in the commonly used molecular dynamics program GROMACS is presented. REDS is a replica exchange method that requires fewer replicas than conventional replica exchange while still providing data over a range of temperatures and can be used in either constant volume or constant pressure ensembles. Details for running REDS simulations are given, and an application to the human islet amyloid polypeptide (hIAPP) 11-25 fragment shows that the model efficiently samples conformational space.

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

Elucidating the Atomic Structures of the Gel Layer Formed during Aluminoborosilicate Glass Dissolution: An Integrated Experimental and Simulation Study

The altered glasses produced during aqueous dissolution of silicate and borosilicate glasses are among the most complex structures to understand at the atomic level due to their amorphous nature, random porosity and various levels of hydration. In this study, we gained insights of the complex atomic structures of altered aluminoborosilicate glasses by combining a range of experimental and computational approaches. The altered glasses were prepared by dissolution of three glasses with varying level of alumina in acid for 7 days. A comprehensive set of experimental [elemental analysis, high-energy X-ray diffraction, 29 Si and 27 Al solid-state nuclear magnetic resonance (NMR), and O 1s X-ray photoelectron spectroscopy (XPS)] and modeling (molecular dynamics (MD) simulations using non-reactive and reactive force fields) were used to study the atomic structures of these altered glasses. Elemental analysis showed that most of the B in the pristine glasses was leached into the solution and was not contained in the altered glass. The 29 Si and 27 Al solid-state NMR spectra revealed that the altered glasses have more polymerized silicate network as compared to those in the pristine glasses due to the reformation of linkages among Si and Al oxygen polyhedral in the altered glasses. The bridging and non-bridging (or hydroxyl O) atoms in the altered glasses were also quantified from their O 1s XPS spectra. Atomic structure models of the altered glasses were constructed by using MD simulations using the reactive force field based on the compositional information obtained from experiments. Various pore structures were generated using the charge-scaling (CS) method by using different initial densities and CS temperatures; the best CS parameters of each alternated glass were then determined by comparing with the experimental structure factors obtained from high energy X-ray diffraction. Pore and the atomic structures and vibrational properties around these pore surfaces were analyzed. Furthermore, these results from this comprehensive study thus provides a realistic insight into the pore morphology, atomic structure, and vibrational properties of altered glasses.

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

Fabrication of Large-Area Metal-on-Carbon Catalytic Condensers for Programmable Catalysis

Catalytic condensers stabilize charge on either side of a high-k dielectric film to modulate the electronic states of a catalytic layer for the electronic control of surface reactions. Here, carbon sputtering provided for fast, large-scale fabrication of metal–carbon catalytic condensers required for industrial application. Carbon films were sputtered on HfO 2 dielectric/p-type Si with different thicknesses (1, 3, 6, and 10 nm), and the enhancement of conductance and capacitance of carbon films was observed upon increasing the carbon thickness following thermal treatment at 400 °C. After Pt deposition on the carbon films, the Pt catalytic condenser exhibited a high capacitance of ∼210 nF/cm 2 that was maintained at a frequency ∼1000 Hz, satisfying the requirement for a dynamic catalyst to implement catalytic resonance. Temperature-programmed desorption of carbon monoxide yielded CO desorption peaks that shifted in temperature with the varying potential applied to the condenser (−6 or +6 V), indicating a shift in the binding energy of carbon monoxide on the Pt condenser surface. A substantial increase in capacitance (∼2000 nF/cm 2 ) of the Pt-on-carbon devices was observed at elevated temperatures of 400 °C that can modulate ∼10% of charge per metal atom when 10 V potential was applied. A large catalytic condenser of 42 cm 2 area Pt/C/HfO 2 /Si exhibited a high capacitance of 9393 nF with a low leakage current/capacitive current ratio (<0.1), demonstrating the practicality and versatility of the facile, large-scale fabrication method for metal–carbon catalytic condensers.

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

Transfer-Free Synthesis of Atomically Precise Graphene Nanoribbons on Insulating Substrates

The rational bottom-up synthesis of graphene nanoribbons (GNRs) provides atomically precise control of widths and edges that give rise to a wide range of electronic properties promising for electronic devices such as field-effect transistors (FETs). Since the bottom-up synthesis commonly takes place on catalytic metallic surfaces, the integration of GNRs into such devices requires their transfer onto insulating substrates, which remains one of the bottlenecks in the development of GNR-based electronics. Herein, we report on a method for the transfer-free placement of GNRs on insulators. This involves growing GNRs on a gold film deposited onto an insulating layer followed by gentle wet etching of the gold, which leaves the nanoribbons to settle in place on the underlying insulating substrate. Scanning tunneling microscopy and Raman spectroscopy confirm that atomically precise GNRs of high density uniformly grow on the gold films deposited onto SiO 2 /Si substrates and remain structurally intact after the etching process. We have also demonstrated transfer-free fabrication of ultrashort channel GNR FETs using this process. A very important aspect of the present work is that the method can scale up well to 12 in. wafers, which is extremely difficult for previous techniques. Our work here thus represents an important step toward large-scale integration of GNRs into electronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

JARVIS-Leaderboard: a large scale benchmark of materials design methods

Abstract Lack of rigorous reproducibility and validation are significant hurdles for scientific development across many fields. Materials science, in particular, encompasses a variety of experimental and theoretical approaches that require careful benchmarking. Leaderboard efforts have been developed previously to mitigate these issues. However, a comprehensive comparison and benchmarking on an integrated platform with multiple data modalities with perfect and defect materials data is still lacking. This work introduces JARVIS-Leaderboard, an open-source and community-driven platform that facilitates benchmarking and enhances reproducibility. The platform allows users to set up benchmarks with custom tasks and enables contributions in the form of dataset, code, and meta-data submissions. We cover the following materials design categories: Artificial Intelligence (AI), Electronic Structure (ES), Force-fields (FF), Quantum Computation (QC), and Experiments (EXP). For AI, we cover several types of input data, including atomic structures, atomistic images, spectra, and text. For ES, we consider multiple ES approaches, software packages, pseudopotentials, materials, and properties, comparing results to experiment. For FF, we compare multiple approaches for material property predictions. For QC, we benchmark Hamiltonian simulations using various quantum algorithms and circuits. Finally, for experiments, we use the inter-laboratory approach to establish benchmarks. There are 1281 contributions to 274 benchmarks using 152 methods with more than 8 million data points, and the leaderboard is continuously expanding. The JARVIS-Leaderboard is available at the website: https://pages.nist.gov/jarvis_leaderboard/

36 MATERIALS SCIENCE↗
DOE OSTI2022

Near-zero-field magnetoresistance measurements: A simple method to track atomic-scale defects involved in metal-oxide-semiconductor device reliability

We demonstrate the ability of a relatively new analytical technique, near-zero-field magnetoresistance (NZFMR), to track atomic-scale phenomena involved in the high-field stressing damage of fully processed Si metal-oxide-semiconductor field-effect transistors. We show that the technique is sensitive to both the Pb0 and Pb1 dangling bond centers and that the presence of both centers can be inferred through NZFMR via hyperfine interactions with the central 29Si atoms of the dangling bonds. The NZFMR results also provide evidence for the redistribution of mobile hydrogen atoms at the Si/SiO2 interface and also a potential change in the average dipolar coupling constant between electrons in neighboring defects. This work shows that NZFMR offers significant analytical power for studying technologically relevant semiconductor device reliability problems and has advantages in experimental simplicity over comparable techniques.

Moxim, Stephen J. (ORCID:0000000309659904)↗
DOE OSTI2022

Impact of time-correlated noise on zero-noise extrapolation

Zero-noise extrapolation is a quantum error mitigation technique that has typically been studied under the ideal approximation that the noise acting on a quantum device is not time correlated. In this paper, we investigate the feasibility and performance of zero-noise extrapolation in the presence of time-correlated noise. We show that, in contrast to white noise, time-correlated noise is harder to mitigate via zero-noise extrapolation because it is difficult to scale the noise level without also modifying its spectral distribution. This limitation is particularly strong if “local” gate-level methods are applied for noise scaling. Furthermore, we find that “global” noise-scaling methods, e.g., global unitary folding, can be sufficiently reliable even in the presence of time-correlated noise.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Effect of transport mechanism on the coarsening of bicontinuous structures: A comparison between bulk and surface diffusion

Here, coarsening of bicontinuous microstructures is observed in a variety of systems, such as nanoporous metals and mixtures that have undergone spinodal decomposition. To better understand the morphological evolution of these structures during coarsening, we compare the morphologies resulting from two different coarsening mechanisms, surface and bulk diffusion. We perform phase-field simulations of coarsening via each mechanism in a two-phase mixture at nominal volume fractions of 50%-50% and 36%-64%, and the simulated structures are characterized in terms of topology (genus density), the interfacial shape distribution, structure factor, and autocorrelations of phase and mean curvature. We observe self-similar evolution of morphology and topology and agreement with the expected power laws for dynamic scaling, in which the characteristic length scale increases over time proportionally to t 1/4 for surface diffusion and t 1/3 for bulk diffusion. While we observe the expected difference in the coarsening kinetics, we find that differences in self-similar morphology due to coarsening mechanism are relatively small, although typically they are larger at 36% volume fraction than at 50% volume fraction. In particular, we find that bicontinuous structures coarsened via surface diffusion have lower scaled genus densities than structures coarsened via bulk diffusion. We also compare the self-similar morphologies to those in literature and to two model bicontinuous structures, namely, constant-mean-curvature surfaces based on the Schoen G minimal surface and random leveled-wave structures. The average scaled mean curvatures of these model structures agree reasonably with those of the coarsened structures at both 36% and 50%, but we find substantial disagreements in the scaled genus densities and the standard deviations of mean curvature.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Field-Aging Test Bed for Behind-the-Meter PV + Energy Storage

Small DC-coupled battery test systems are deployed at the National Renewable Energy Laboratory to evaluate capacity fade models and report on performance parameters such as round-trip efficiency under indoor and outdoor deployment scenarios. Initial commercial battery products include LG Chem RESU lithium-ion (Li-ion) and Avalon vanadium redox flow batteries. Adapting indoor lab-scale test methods to outdoor systems has challenges, including maintaining constant temperature and fully controlling batteries through standard discharge curves. Initial measurements show the Li-ion battery systems performing within expectations, near 85% round-trip efficiency. Initial lifetime modeling and measurements indicate that battery capacity could degrade by 20%-35% over 10 years at current rates.

14 SOLAR ENERGY↗
DOE OSTI2021

Scalable HPC & AI infrastructure for COVID-19 therapeutics

COVID-19 has claimed more than 2.7 × 10^6 lives and resulted in over 124 × 10^6 infections. There is an urgent need to identify drugs that can inhibit SARS-CoV-2. We discuss innovations in computational infrastructure and methods that are accelerating and advancing drug design. Specifically, we describe several methods that integrate artificial intelligence and simulation-based approaches, and the design of computational infrastructure to support these methods at scale. We discuss their implementation, characterize their performance, and highlight science advances that these capabilities have enabled.

Lee, Hyungro↗