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All sources NASA NTRS DOE OSTI

DOE OSTI2023

Insights into the Oxygen Evolution Reaction on Graphene-Based Single-Atom Catalysts from First-Principles-Informed Microkinetic Modeling

Single-atom transition metals embedded in nitrogen-doped graphene have emerged as promising electrocatalysts due to their high activity and low material cost. These materials have been shown to catalyze a variety of electrochemical reactions, but their active sites under reaction conditions remain poorly understood. Using first-principles density functional theory calculations, we develop a pH-dependent microkinetic model to evaluate the relative performance of transition metal catalysts embedded in fourfold N-substituted double carbon vacancies in graphene for the oxygen evolution reaction. We find that reaction pathways involving intermediates co-adsorbed on the metal site are preferred on all transition metals. These pathways lead to enhancements in catalytic activity and broaden the activity peak when compared with purely thermodynamics-based predictions. Furthermore, these findings demonstrate the importance of investigating reaction pathways on graphene-based catalysts and other two-dimensional (2D) materials that involve metal active centers decorated by spectator intermediate species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Influence of Surfactants on Noble Metal Liquid-Gas Interface Mass Transfer in Molten Salt Reactors

Noble metals, a group of insoluble fission products (FPs), can accumulate in molten salt reactors (MSRs) and influence system performance and safety through deposition. Upon generation in fission, noble metals are transported by circulating salt and may either deposit on structural surfaces or enter the circulating gas bubble interfaces. While sparging was primarily designed for xenon and krypton removal, the mass transfer of noble metals into bubble interfaces highlights a potential pathway for their transport and partial extraction. The properties of the liquid-gas interface therefore play an important role in noble metal deposition and removal behaviors. Observations from earlier studies suggest that noble metals accumulated at the bubble interface can act as surfactants, making the bubble interface partially immobile. This behavior reduces the mass transfer capacity of circulating bubbles and affects both the overall distribution of noble metals in the loop and their removal efficiency. To investigate the influence of surfactants on noble metal transport, deposition, and extraction behaviors in MSRs, a previously developed and validated species transport model incorporating noble metal interphase mass transfer was used to simulate these behaviors. Two designed cases were studied to predict the distribution of 132Te along the Molten Salt Reactor Experiment (MSRE) loop under different bubble interface conditions. The results show that the mass transfer coefficients at the liquid-gas interface, determined by bubble interface characteristics, significantly influence noble metal distribution within the reactor loop. These findings emphasize the importance of continuously introducing fresh circulating bubbles into the molten salt to improve the removal efficiency of insoluble FPs from the MSR primary loop.

MSR↗

NASA NTRS1978

Computer-aided analysis and design of the shape rolling process for producing turbine engine airfoils

Mild steel (AISI 1018) was selected as model cold-rolling material and Ti-6Al-4V and INCONEL 718 were selected as typical hot-rolling and cold-rolling alloys, respectively. The flow stress and workability of these alloys were characterized and friction factor at the roll/workpiece interface was determined at their respective working conditions by conducting ring tests. Computer-aided mathematical models for predicting metal flow and stresses, and for simulating the shape-rolling process were developed. These models utilize the upper-bound and the slab methods of analysis, and are capable of predicting the lateral spread, roll-separating force, roll torque and local stresses, strains and strain rates. This computer-aided design (CAD) system is also capable of simulating the actual rolling process and thereby designing roll-pass schedule in rolling of an airfoil or similar shape. The predictions from the CAD system were verified with respect to cold rolling of mild steel plates. The system is being applied to cold and hot isothermal rolling of an airfoil shape, and will be verified with respect to laboratory experiments under controlled conditions.

Lahoti, G. D.↗

NASA NTRS1998

High Strain Rate Deformation Modeling of a Polymer Matrix Composite: Matrix Constitutive Equations - Part 1

Recently applications have exposed polymer matrix composite materials to very high strain rate loading conditions, requiring an ability to understand and predict the material behavior under these extreme conditions. In this first paper of a two part report, background information is presented, along with the constitutive equations which will be used to model the rate dependent nonlinear deformation response of the polymer matrix. Strain rate dependent inelastic constitutive models which were originally developed to model the viscoplastic deformation of metals have been adapted to model the nonlinear viscoelastic deformation of polymers. The modified equations were correlated by analyzing the tensile/ compressive response of both 977-2 toughened epoxy matrix and PEEK thermoplastic matrix over a variety of strain rates. For the cases examined, the modified constitutive equations appear to do an adequate job of modeling the polymer deformation response. A second follow-up paper will describe the implementation of the polymer deformation model into a composite micromechanical model, to allow for the modeling of the nonlinear, rate dependent deformation response of polymer matrix composites.

Goldberg, Robert K.↗

DOE OSTI2024

Controlling Bond Scission Pathways of Isopropanol on Fe- and Pt-Modified Mo 2 N Model Surfaces and Powder Catalysts

Biomass valorization can be used to produce value-added chemicals and fuels from renewable biomass resources by upgrading them via selective bond scission while retaining certain functional groups. Specifically, upgrading biomass through the dehydrogenation of alcohols to carbonyl compounds has gained interest as a method of utilizing biomass-derived alcohols while additionally producing H 2 . In this work, isopropanol was used as a probe molecule to control bond scission selectivity over Fe- and Pt-modified molybdenum nitride (Mo 2 N) model surfaces and powder catalysts. Trends in the selectivity toward dehydration and dehydrogenation were dependent on both the type and coverage of the metal overlayer on model surfaces. These results were then extended to the corresponding powder catalysts to demonstrate how model surface studies can inform the design of supported catalysts. Density functional theory calculations provided insights into controlling the dehydration and dehydrogenation pathways. In conclusion, this work shows that a fundamental understanding of the reactivity and intermediates on Mo 2 N-based model surfaces can be applied to understand the catalytic performance of metal-modified Mo 2 N powder catalysts, and also demonstrates that Mo 2 N-based catalysts are potentially promising materials for upgrading biomass-derived oxygenates.

09 BIOMASS FUELS↗

DOE OSTI2023

Conference Report on the 7th International Symposium on Liquid metals Applications for fusion (ISLA-7)

Supported by the world magnetic fusion research community, a series of International Symposia on Liquid metals Applications for fusion (ISLA) have been held biannually since 2010. The 7th edition (ISLA-7) was held for the period from 12 December through 16 December 2022, at Chubu University located in Kasugai, Aichi, Japan. For the first time in the history of this series of symposia, ISLA-7 was held in a hybrid fashion, due to the COVID-19 situation. The total number of the participants was 60, 34 out of whom attended the symposium in person, and the rest participated online. As to the presentation statistics, 29 papers were presented in person, whereas 21 presentations were delivered online but real-time by the presenters in China, Spain, the UK, and the USA. Both of the presentations delivered in person and online were recorded, and the video has been shared by all participants. These participants represent 11 countries: China, Czech, Italy, Japan, Latvia, Netherlands, Russia, Thailand, the UK, and the USA. All these numbers are among the largest in this series of symposia. Covered by these presentations are; in session-2, program overviews and liquid metal research review; in session-3, liquid metal flows, and MHD issues; in session-4, liquid metal facilities; in sessions-5 and 6, liquid metal experiments and modeling; in session-7, divertor physics and heat flux mitigation; in session-8, plasma and liquid metals interactions; in session-9 liquid metal plasma-facing components, erosion, and wettability. In addition, there were an opening session whereby several opening addresses were delivered and also a closing session where all technical session summaries were presented by the respective session chairs.

divertor↗

NASA NTRSDate not supplied

A Convolutional Neural Network for Enhancement of Multi-Scale Localization in Granular Metallic Representative Unit Cells

A convolutional neural network was used to enhance the localization of strain and stress for a generalized method of cells model of a metallic microstructure. Enhanced shear strains, measured in terms of the linear regression coefficients as a function of ground truth strains, were improved from inaccurate and uncorrelated (slope=0.003, Rsq=0.000) to accurate and well correlated (slope=0.890, Rsq=0.882) relative to ground truth (slope=1.0, Rsq=1.0). In applying the convolutional neural network, a convolutional stride of 1.0 (padding=’same’) was only modestly effective while strides of 2 or 3 were more effective yet at higher cost. Additional convolutional layers were generally more expensive than additional dense layers, often with limited benefit. The accuracy of enhanced localized shear strains and stress is expected to yield benefits for damage progression models, especially in the context of hierarchical multi-scale methods where the generalized method of cells is applied at the intermediate scale.

Machine Learning↗

DOE OSTI2025

Optimizing the critical temperature and superfluid density of a metal-superconductor bilayer

A promising path to realizing higher superconducting transition temperatures 𝑇 c is the strategic engineering of artificial heterostructures. For example, quantum materials could, in principle, be coupled with other materials to produce a more robust superconducting state. Here, in this work, we add numerical support to the hypothesis that a strongly interacting superconductor weakened by phase fluctuations can boost its 𝑇 c by hybridizing the system with a metal. Using determinant quantum Monte Carlo, we simulate a two-dimensional bilayer composed of an attractive Hubbard model and a metallic layer in two regimes of the interaction strength −|𝑈|. In the strongly interacting regime, we find that increasing the interlayer hybridization 𝑡 ⊥ results in a nonmonotonic enhancement of 𝑇 c , with an optimal value comparable to the maximum 𝑇 c observed in the single-layer attractive Hubbard model, confirming trends inferred from other approaches. In the intermediate coupling regime, when −|𝑈| is close to the value associated with the maximum 𝑇 c of the single-layer model, increasing 𝑡 ⊥ tends to decrease 𝑇 c , implying that the correlated layer was already optimally tuned. Importantly, we demonstrate that the mechanism behind these trends is related to enhancement in the superfluid stiffness, as was initially proposed by Kivelson [Phys. B: Condens. Matter 318, 61 (2002)].

Zhang, Yutan [Univ. of California, Davis, CA (Unit↗

DOE OSTI2026

Interfacial Charge Transfer and Substrate-Dependent Oxidation States Drive SMSI Enhancements in Cobalt Oxide Films

Here, we investigated the mechanisms underlying strong metal-support interactions in CO oxidation using model systems where noble metal crystals support reducible, monolayer-thick CoO x films. The effect of the Co oxidation state, film thickness, and substrate identity were studied in varying reaction conditions using ambient pressure X-ray photoelectron spectroscopy. At low O 2 pressures, the same oxide phase forms on both Pt(111) and Au(111) surfaces. But when heated at higher O 2 pressures, the oxide phase depends on the substrate. We found that CoO x /Pt is more active for the CO oxidation reaction than CoO x /Au, even when both surfaces stabilize the same oxide phase. DFT calculations on these and related noble-metal-supported CoO x films reveal an SMSI-induced reactivity enhancement that strongly depends on the oxide film thickness and which is mediated by charge transfer between the metal and oxide. Charge transfer is also found to correlate with the reaction energy and activation barrier for CO oxidation. This effect was found to be greatest for oxide films on Pt, decreasing on other noble metal supports in the order Pt > Pd > Au > Ag, in agreement with the experiments. The role of charge transfer in the activation barriers and reaction energies provides insight into the nature of SMSI-induced catalytic activity, and suggests that the noble metal work function can serve as an indicator for the strength of SMSI effects.

36 MATERIALS SCIENCE↗

NASA NTRS1993

Ultraviolet properties of individual hot stars in globular cluster cores. I - NGC 1904 (M79)

As part of an observing program using the IUE satellite to investigate the properties of stars within the cores of Galactic globular clusters, we have obtained three spectra of the cluster NGC 1904 (M79). All three were long-integration-time, short-wavelength (SWP) spectra obtained at the so-called 'center-of-light', and all three showed evidence of multiple sources within the IUE large aperture. We describe the analysis of these spectra and present evidence that the UV sources represent individual hot stars in the post-horizontal-branch stage of evolution. We see more UV-bright objects in the core of this cluster than expected from surveys of similar objects discovered in the outer regions of other globulars, leading us to conclude that dynamical effects in the core may significantly alter the path of evolution off the horizontal branch. The spectra also appear to be fitted more closely by models using Population I metal abundances than by Population II abundance models.

Altner, B.↗

NASA NTRS2000

Rapid Model Fabrication and Testing for Aerospace Vehicles

Advanced methods for rapid fabrication and instrumentation of hypersonic wind tunnel models are being developed and evaluated at NASA Langley Research Center. Rapid aeroheating model fabrication and measurement techniques using investment casting of ceramic test models and thermographic phosphors are reviewed. More accurate model casting techniques for fabrication of benchmark metal and ceramic test models are being developed using a combination of rapid prototype patterns and investment casting. White light optical scanning is used for coordinate measurements to evaluate the fabrication process and verify model accuracy to +/- 0.002 inches. Higher-temperature (<210C) luminescent coatings are also being developed for simultaneous pressure and temperature mapping, providing global pressure as well as global aeroheating measurements. Together these techniques will provide a more rapid and complete experimental aerodynamic and aerothermodynamic database for future aerospace vehicles.

Buck, Gregory M.↗

DOE OSTI2021

A Liquid–Vapor Two-Phase Model of Direct Methanol Fuel Cells With Platinum Group Metal-Free Cathode Catalyst

Abstract This study has developed a two-dimensional, two-phase transport model to investigate the transport characteristics in direct methanol fuel cells (DMFCs) using platinum group metal (PGM)-free cathode catalysts. The model considered anisotropic properties of the gas diffusion layer (GDL) caused by current collector’s mechanical compression, the interfacial mass transfer of water and methanol between liquid and vapor, and unique properties of the cathode PGM-free catalyst layer. Results showed that the liquid methanol solution from the anode could provide sufficient water to hydrate the proton exchange membrane (PEM), and the relative humidity of the cathode air did not impact the membrane hydration. Fully hydrating the cathode air may deteriorate the fuel cell performance, especially when the operating temperature is close to 100 °C because the exponential increase of the saturated water pressure with temperature decreased the partial pressure of oxygen. The optimized operating temperature increased with the increase of air pressure and was about 80 °C at 1.5 atm cathode pressure. To achieve the US Department of Energy’s performance target of 300 mW/cm2 peak power density, catalytic activities of both the anode and cathode catalysts need to be improved by one order of magnitude compared with the state-of-the-art commercial catalysts.

Electrochemistry↗

NASA NTRS2005

Fully Associative, Nonisothermal, Potential-Based Unified Viscoplastic Model for Titanium-Based Matrices

A number of titanium matrix composite (TMC) systems are currently being investigated for high-temperature air frame and propulsion system applications. As a result, numerous computational methodologies for predicting both deformation and life for this class of materials are under development. An integral part of these methodologies is an accurate and computationally efficient constitutive model for the metallic matrix constituent. Furthermore, because these systems are designed to operate at elevated temperatures, the required constitutive models must account for both time-dependent and time-independent deformations. To accomplish this, the NASA Lewis Research Center is employing a recently developed, complete, potential-based framework. This framework, which utilizes internal state variables, was put forth for the derivation of reversible and irreversible constitutive equations. The framework, and consequently the resulting constitutive model, is termed complete because the existence of the total (integrated) form of the Gibbs complementary free energy and complementary dissipation potentials are assumed a priori. The specific forms selected here for both the Gibbs and complementary dissipation potentials result in a fully associative, multiaxial, nonisothermal, unified viscoplastic model with nonlinear kinematic hardening. This model constitutes one of many models in the Generalized Viscoplasticity with Potential Structure (GVIPS) class of inelastic constitutive equations.

Source record↗

DOE OSTI2020

Beam Hardening Artifact Reduction in X-Ray CT Reconstruction of 3D Printed Metal Parts Leveraging Deep Learning and CAD Models

Nondestructive evaluation (NDE) of additively manufactured (AM) parts is important for understanding the impacts of various process parameters and qualifying the built part. X-ray computed tomography (XCT) has played a critical role in rapid NDE and characterization of AM parts. However, XCT of metal AM parts can be challenging because of artifacts produced by standard reconstruction algorithms as a result of a confounding effect called “beam hardening.” Beam hardening artifacts complicate the analysis of XCT images and adversely impact the process of detecting defects, such as pores and cracks, which is key to ensuring the quality of the parts being printed. In this work, we propose a novel framework based on using available computer-aided design (CAD) models for parts to be manufactured, accurate XCT simulations, and a deep-neural network to produce high-quality XCT reconstructions from data that are affected by noise and beam hardening. Using extensive experiments with simulated data sets, we demonstrate that our method can significantly improve the reconstruction quality, thereby enabling better detection of defects compared with the state of the art. We also present promising preliminary results of applying the deep networks trained using CAD models to experimental data obtained from XCT of an AM jet-engine turbine blade.

Ziabari, Amir↗

DOE OSTI2021

Predicting the Pseudocapacitive Windows for MXene Electrodes with Voltage-Dependent Cluster Expansion Models

MXene transition-metal carbides and nitrides are of growing interest for energy storage applications. These compounds are especially promising for use as pseudocapacitive electrodes due to their ability to convert energy electrochemically at fast rates. Using voltage-dependent cluster expansion models, we predict the charge storage performance of MXene pseudocapacitors for a range of electrode compositions. M 3 C 2 O 2 electrodes based on group-VI transition metals have up to 80% larger areal energy densities than prototypical titanium-based (e.g., Ti 3 C 2 O 2 ) MXene electrodes. We attribute this high pseudocapacitance to the Faradaic voltage windows of group-VI MXene electrodes, which are predicted to be 1.2 to 1.8 times larger than those of titanium-based MXenes. The size of the pseudocapacitive voltage window increases with the range of oxidation states that are accessible to the MXene transition metals. Here, by similar mechanisms, the presence of multiple ions in the solvent (Li + and H + ) leads to sharp changes in the transition-metal oxidation states and can significantly increase the charge capacity of MXene pseudocapacitors.

36 MATERIALS SCIENCE↗

DOE OSTI2025

System and Machine Learning-Guided Materials Design for High-Pressure Hydrogen Compression

Cost-effective and reliable hydrogen compression remains a challenging barrier in the widespread adoption of hydrogen as an energy carrier. The prevailing technology of mechanical compression suffers from several drawbacks, some of which can be addressed by nonmechanical compression strategies (e.g., electrochemical or metal hydride-based thermal compression). Thermally driven metal hydride compression strategies typically rely on multistage metal hydride-based compressors; however, discovering or optimizing low-stability metal hydrides that can pressurize hydrogen upward of 1000 bar is difficult, both with respect to computational predictions and experimental validation. Here, in this study, we (1) demonstrate that simple machine learning-derived design rules can inform the rational design of alloying strategies yielding low-stability hydrides, (2) validate their experimental pressure–composition–temperature (PCT) isotherms up to 875 bar, and (3) utilize a dynamic system-level model of a metal hydride compressor design to evaluate their performance under realistic operating conditions. Importantly, this analysis yields predicted operational efficiencies of both 2-stage (90–875 bar) and 3-stage (20–875 bar) metal hydride compressors to enable further evaluation of this technology and its techno-economic outlook.

alloy optimization↗

DOE OSTI2020

How magnetic field can transform a superconductor into a Bose metal

Abstract We discuss whether a simple theory of superconducting stripes coupled by Josephson tunneling can describe a metallic transport, once the coherent tunneling of pairs is suppressed by the magnetic field. For a clean system, the conclusion we reached is negative: the excitation spectrum of preformed pairs consists of Landau levels, and once the magnetic field exceeds a critical value, the transport becomes insulating. As a speculation, we suggest that a Bose metal can exist in disordered systems provided that the disorder is strong enough to localize some pairs. Then the coupling between propagating and localized pairs broadens the Landau levels, resulting in a metallic conductivity. Our model respects the particle–hole symmetry, which leads to a zero Hall response. And intriguingly, the resulting anomalous metallic state has no Drude peak and the spectral weight of the cyclotron resonance vanishes at low temperatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS2024

Enhancing Metal Additive Manufacturing Training with the Advanced Vision Language Model: A Pathway to Immersive Augmented Reality Training for Non-Experts

This paper introduces an innovative training system for the Renishaw AM400 metal printer, leveraging the synergy of the advanced Vision Language Model (VLM) with Augmented Reality (AR) within the Digital Twins (DT) framework. Aimed at overcoming the limitations of conventional training methods in metal additive manufacturing (AM), our system integrates AR to provide an immersive learning environment, enhancing the real-world experience with interactive digital overlays. The core of the system lies in its use of VLM, which, pre-trained on diverse datasets, excels in processing multi-modal data, thereby offering nuanced and contextually relevant guidance for trainees. Key experiments demonstrate the system’s effectiveness, particularly highlighting the usage of VLM as an Artificial Intelligence (AI) agent to integrate external tools like YOLO-v7 for valve state classification and CRAFT for control panel text recognition. This approach significantly improves recognition accuracy, operational understanding, and human–machine interaction, especially for non-expert users, making complex metal AM operations more accessible. The research not only showcases the potential of AR and VLM in industrial training but also sets a new standard for smart manufacturing practices, indicating broader applications in various industrial domains.

Metal additive manufacturing↗