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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 127 records · Page 7

High Temperature Ternary Chloride Molten Salt Pump

This work investigates the design criteria considering thermal, structural, and material selection of a ternary chloride (MgCl2-NaCl-KCl) molten salt pump that is capable of running at temperatures above 720 °C. In this work, preliminary testing of salt-wetted hydrodynamic bearings was done to investigate different material pairings including Colmonoy grades, Stellite grades, and a novel Nickel Tungsten Carbide alloy (HybrimetTM NiWC3b) used as a High Velocity Oxygen Fuel (HVOF) coating. The coating has shown to withstand the corrosive nature of the molten salt. The pump wetted components are made of Inconel 625 and features a carbon ring seal (CIRPAC Seal) flooded with a N2 gas flow on the overhead to keep salt vapors from interacting with the external ambient air. A comprehensive pump test program has been completed. Over 90 hours run time pumping hot chloride salts at temperatures up to 720 °C in which enough data was captured to produce performance curves at 3 different operating speeds. This research showcases a promising design for use in the Concentrated Solar Power (CSP) Gen 3 liquid-pathway and sets the ground for further development and use of the HybrimetTM NiWC3b as a competitive alternative to available superalloys.

14 SOLAR ENERGY↗

Nonlinear viscoelastic response of silicone additively manufactured direct ink write (DIW) foams under repetitive compression

To investigate dynamic fatigue behavior of foam in military protective applications, such as helmets, additively manufactured (AM) foams were compressively strained into the plateau region using a reduced design of experiments. A simple power law was found to govern the decline in dynamic stiffness (complex modulus) as the foams underwent the purchase order requirement of 10,000 cycles of small deformation in the plateau region. This rate of decline was newly found to correlate with the degree of nonlinearity in the material’s deformation, quantified using total harmonic distortion. Materials with low nonlinearity exhibited relatively stable stiffness across cycles, while those with high nonlinearity experienced greater losses. The observed nonlinearity depended on both applied stress and strain rate. A strong linear correlation (R 2 = 0.78) was identified between second-order nonlinearity and the time-dependent stiffness response. Two lattice structures were examined: face-centered tetragonal (FCT) and simple cubic (SC). The SC material exhibited higher total harmonic distortion (5%) and lower stiffness retention than the FCT (2%). In conclusion, these results suggest that for cyclic compression applications in a wide variety of industries such as packaging, personal protective equipment, or aerospace, selecting materials with lower stress and greater structural uniformity can enhance the stability of dynamic performance.

42 ENGINEERING↗

Digital Twins for Materials

Digital twins are emerging as powerful tools for supporting innovation as well as optimizing the in-service performance of a broad range of complex physical machines, devices, and components. A digital twin is generally designed to provide accurate in-silico representation of the form (i.e., appearance) and the functional response of a specified (unique) physical twin. This paper offers a new perspective on how the emerging concept of digital twins could be applied to accelerate materials innovation efforts. Specifically, it is argued that the material itself can be considered as a highly complex multiscale physical system whose form (i.e., details of the material structure over a hierarchy of material length) and function (i.e., response to external stimuli typically characterized through suitably defined material properties) can be captured suitably in a digital twin. Accordingly, the digital twin can represent the evolution of structure, process, and performance of the material over time, with regard to both process history and in-service environment. This paper establishes the foundational concepts and frameworks needed to formulate and continuously update both the form and function of the digital twin of a selected material physical twin. The form of the proposed material digital twin can be captured effectively using the broadly applicable framework of n-point spatial correlations, while its function at the different length scales can be captured using homogenization and localization process-structure-property surrogate models calibrated to collections of available experimental and physics-based simulation data.

36 MATERIALS SCIENCE↗

Updating the Building Science Advisor (BSA): A Tool to Assist in the Design of Durable Building Envelopes

Predicting the moisture durability of building envelope components remains challenging due to multiple influencing factors, including material selection, assembly positioning, local climate conditions, air tightness, interior environment, and construction quality. Building codes increasingly emphasize energy efficiency through enhanced insulation and tighter envelopes but offer limited guidance on moisture durability considerations. Consequently, builders face uncertainty, particularly as new materials and assemblies enter the market.The Building Science Advisor (BSA) is a free, web-based expert system developed to address these challenges by providing actionable insights into the moisture durability and energy efficiency of both new and retrofit wall designs. Recently updated, we are now providing version 3.0 of the tool. BSA features significant user interface improvements, enhancing navigation and user interaction through a refreshed, intuitive design. Additionally, the tool incorporates a newly developed database containing pre-simulated wall assembly cases, significantly reducing response times and improving the accuracy of moisture durability assessments. Furthermore, the updated BSA includes moisture content as a performance criterion, providing users with a more comprehensive understanding of moisture-related durability risks. These enhancements enable rapid, reliable assessments tailored to specific climate zones and local building practices. BSA continues to offer targeted guidance on wall retrofit scenarios and delivers access to an expanded library of location-specific building science resources.This paper describes these key updates, highlighting the enhanced features, expanded capabilities, and overall improvements to user experience and educational content. The paper includes a demonstration that illustrates how the revised BSA effectively supports practitioners in designing durable, energy-efficient building envelope assemblies.

Salonvaara, Mikael [ORNL] (ORCID:0000000318991554)↗

High temperature electrical property measurements of ceramics

Emerging applications in energy and aerospace systems require high quality data on the high temperature electrical properties of ceramics, particularly oxides, to guide material selection, design, and modeling. This presentation demonstrates the functionality of a specially designed sample fixture that enables electrical measurements to be conducted up to temperatures as high as 1600°C. Utilizing the mismatch in the coefficient of thermal expansion between two materials, a purely mechanical method for establishing electrical contact in the van der Pauw geometry is used to measure the bulk resistivity of ceramic materials. Measurements conducted on a number of common high temperature materials will be presented, including 20 mol % Gd-doped cerium oxide. Measurements are performed using multiple techniques and compared to literature values finding excellent agreement. The approach described in this work enables the van der Pauw method to be applied to many ceramic materials over a wide range of temperatures and environments.

Cann, David P.↗

Computational scanning tunneling microscope image database

We introduce the systematic database of scanning tunneling microscope (STM) images obtained using density functional theory (DFT) for two-dimensional (2D) materials, calculated using the Tersoff-Hamann method. It currently contains data for 716 exfoliable 2D materials. Examples of the five possible Bravais lattice types for 2D materials and their Fourier-transforms are discussed. All the computational STM images generated in this work are made available on the JARVIS-STM website ( https://jarvis.nist.gov/jarvisstm ). We find excellent qualitative agreement between the computational and experimental STM images for selected materials. As a first example application of this database, we train a convolution neural network model to identify the Bravais lattice from the STM images. We believe the model can aid high-throughput experimental data analysis. These computational STM images can directly aid the identification of phases, analyzing defects and lattice-distortions in experimental STM images, as well as be incorporated in the autonomous experiment workflows.

47 OTHER INSTRUMENTATION↗

Simultaneous reaction and separation of chemicals

The reaction rate of hydrocarbon pyrolysis can be increased to produce solid carbon and hydrogen by the use of molten materials which have catalytic functionality to increase the rate of reaction and physical properties that facilitate the formation and contamination-free separation of the solid carbon. Processes, materials, reactor configurations, and conditions are disclosed whereby methane and other hydrocarbons can be decomposed at high reaction rates into hydrogen gas and carbon products without any carbon oxides in a single reaction step. The process also makes use of specific properties of selected materials with unique solubilities and/or wettability of products into (and/or by) the molten phase to facilitate generation of purified products and increased conversion in more general reactions.

McFarland, Eric W.↗

Permeation of niobium through grain boundaries in copper

Low mutual solubility is expected to avert interdiffusion in layered composites of phase-separating metals. However, we show that Nb diffuses through polycrystalline Cu—despite the minimal bulk solubility of these elements—due to short circuit transport of Nb along certain grain boundaries in Cu. Atomistic modeling demonstrates that Nb-permeable Cu grain boundaries exhibit negative enthalpy of mixing of Nb, resulting in an enthalpically-stabilized solution of highly mobile Nb atoms that easily diffuse through the boundary. By contrast, Mo, which also has minimal solubility with Cu, has positive enthalpy of mixing at Nb-permeable Cu grain boundaries and does not diffuse through them. Furthermore, our findings suggest material selection and grain boundary engineering as pathways for designing improved diffusion barriers and thermally stable laminate composites.

36 MATERIALS SCIENCE↗

Advanced Multi-Tube Mixer Combustion for 65% Efficiency (Final Report)

This project targeted advanced low NOx combustion for advanced gas turbines capable of 65%, or greater, efficiency in combined cycle application. This technology advancement has further potential to benefit gas turbines used in coal based IGCC applications with pre-combustion carbon capture and hydrogen as the resulting fuel. The program developed and synthesized the most advanced combustion system capable of achieving low NOX emissions up to turbine inlet temperatures of 3100F while also supporting the load-following needs of a modern grid. The combustion system contributes to the overall gas turbine efficiency goal by setting the maximum cycle temperature achievable for a given NOX level and by minimizing the through-combustor air flow pressure drop. Focus areas for this project targeted maximizing the turbine inlet temperature entitlement, as constrained by emissions considerations. The design also minimized parasitic air flow pressure drop by using advanced cooling techniques and performance materials selections and by minimizing hot surface area. These two technology objectives (maximum, emissions-compliant cycle temperature and minimum air flow pressure drop) were integrated into a prototype design. The primarily analytical project sought to identify the most promising technologies to meet these objectives. Additional critical “jugular” data were obtained from multi-tube mixer tests to realize the potential of leveraging “micro flames” for minimizing overall hot surface area. This data was used, in conjunction with an understanding of advanced material and cooling design technologies, to analytically develop multiple design concepts. Phase I focused on in-depth engineering analysis and design, with minimal supporting laboratory testing to enable a selection of the top three combustion architectures for achieving these overall objectives. Phase II of the program developed the selected design through a combination of sub-scale testing and analytical efforts. Early tests included a cold-flow cascade to establish aerodynamic performance characteristics and a sub-scale fired test at GE Global Research in Niskayuna, NY, to establish cooling and heat transfer characteristics in conjunction with combustion performance. The data from these tests validated the analytical models to ultimately design a full-scale, test article to evaluate at prototypical pressure and temperature conditions at GE Gas Power’s Gas Turbine Technology Laboratory in Greenville, SC. GE Gas Power also developed, tested, and recommended a suitable seal design to be applied to the unique features of the combustor. To assess the technology challenges from prospective future production of the combustor from a ceramic matrix composite material, screening tests of Environmental Barrier Coatings were completed.

20 FOSSIL-FUELED POWER PLANTS↗

Article with transparent conductive layer and method of making the same

A method of making a coated article includes forming a first coating over a first surface of a substrate; and forming a second coating over a second surface of the substrate. The second coating includes a first conductive layer including tin oxide and at least one material selected from the group consisting of tungsten, molybdenum, and niobium.

14 SOLAR ENERGY↗

Foam Fracturing Study for Stimulation Development of Enhanced Geothermal Systems

The large thermal gradients and high subsurface temperatures of the western region of the U.S. hold great potential for the implementation of enhanced geothermal systems (EGS). The development of these potential EGS resources requires stimulation of the reservoir to enhance permeability and it has been widely reported that a substantial amount of water will be required should conventional hydraulic stimulation be used. This presents a huge challenge and a high risk to the geothermal development because the water stress1 in these areas is already high or extremely high. The use of foam, a gas/liquid mixture predominantly composed of gas, in fracturing is considered and explored in this project as a potential approach to address water concerns with hydraulic stimulation in the development of EGS. This project, led by Oak Ridge National Laboratory (ORNL) in collaboration with Temple University, was awarded in an open lab call in 2018, and was part of the DOE GTO waterless stimulation initiative. The goal of the project was to demonstrate the feasibility of foam fracturing for EGS development through two primary tasks: Task 1: Laboratory study of the effectiveness of foam fracturing for representative geological materials, including cyclic pressurization using foam (led by ORNL) and Task 2: High temperature foam material selection and characterization (led by Temple University). In FY19, ORNL finished the critical review on serval issues associated with foam fracturing and the implementation of the proposed tasks in a lab study (Wang, et al., 2019), and completed the foam fracturing testing using cement as a model material (Wang, et al, 2020a). The work at ORNL was geared up to develop a brand-new foam testing system in FY20. The purchase of main components for the new system was finished in the first half of the FY20. The assembly of the foam testing system and foam fracturing testing were completed in the second half of the FY20 (Wang, et al., 2021a). Task 1 required the development of a test system which can be used to perform hydraulic fracturing of geological specimens with both water and foamed liquids at pressure up to 6,000 psi (41.4 MPa). The system possesses several capabilities that conventional injection systems lack for hydraulic fracturing. In addition to its ability to generate foam with controlled quality, it is capable of cycling pressure levels between specified values up to frequencies of 50 Hz. The latter capability was developed to evaluate the hypothesis that cyclic loading of samples would produce enhanced fracturing. The system consists of two sections: one for foam generation and another for foam injection. The foam is generated through separate control and pressurization of liquid and gas phases with controlled flow rates. The injection section is equipped with a low-flow Coriolis flow that monitors the density of foam to ensure the injection is in the range of target foam quality2. Experimental results of foam fracturing are reported for cylindrical granite specimens using water and aqueous N2 foam as the fracturing fluids. All experiments were performed for unconfined conditions. The effects of injection mode (i.e., monotonic vs cyclic pressurization) on breakdown pressure and failure response sample were investigated using water alone as a fracturing fluid and foams with a range of compositions. It was found that in the case of monotonic injection, the breakdown pressure of granite specimens tended to be slightly higher when fracturing with foam. Additionally, with a foam quality of 90%, the water use can be reduced by 50 to 84%, depending on hole size. On the other hand, it was observed that the breakdown pressure can be brought down to 70% of the monotonic breakdown pressure by using low cycle fatigue. Finally, discussions are presented regarding injectivity and water use reduction.

15 GEOTHERMAL ENERGY↗

Permeation of niobium through grain boundaries in copper

Low mutual solubility is expected to avert interdiffusion in layered composites of phase-separating metals. However, we show that Nb diffuses through polycrystalline Cu—despite the minimal bulk solubility of these elements—due to short circuit transport of Nb along certain grain boundaries in Cu. Atomistic modeling demonstrates that Nb-permeable Cu grain boundaries exhibit negative enthalpy of mixing of Nb, resulting in an enthalpically-stabilized solution of highly mobile Nb atoms that easily diffuse through the boundary. By contrast, Mo, which also has minimal solubility with Cu, has positive enthalpy of mixing at Nb-permeable Cu grain boundaries and does not diffuse through them. Furthermore, our findings suggest material selection and grain boundary engineering as pathways for designing improved diffusion barriers and thermally stable laminate composites.

36 MATERIALS SCIENCE↗

High-throughput phase-field simulations and machine learning of resistive switching in resistive random-access memory

Metal oxide-based Resistive Random-Access Memory (RRAM) exhibits multiple resistance states, arising from the activation/deactivation of a conductive filament (CF) inside a switching layer. Understanding CF formation kinetics is critical to achieving optimal functionality of RRAM. Here a phase-field model is developed, based on materials properties determined by ab initio calculations, to investigate the role of electrical bias, heat transport and defect-induced Vegard strain in the resistive switching behavior, using MO 2- x systems such as HfO 2- x as a prototypical model system. It successfully captures the CF formation and resultant bipolar resistive switching characteristics. High-throughput simulations are performed for RRAMs with different material parameters to establish a dataset, based on which a compressed-sensing machine learning is conducted to derive interpretable analytical models for device performance (current on/off ratio and switching time) metrics in terms of key material parameters (electrical and thermal conductivities, Vegard strain coefficients). These analytical models reveal that optimal performance (i.e., high current on/off ratio and low switching time) can be achieved in materials with a low Lorenz number, a fundamental material constant. This work provides a fundamental understanding to the resistive switching in RRAM and demonstrates a computational data-driven methodology of materials selection for improved RRAM performance, which can also be applied to other electro-thermo-mechanical systems.

36 MATERIALS SCIENCE↗

3D Hybrid Plasmonic Framework with Au Nanopillars Embedded in Nitride Multilayers Integrated on Si

Integration of nanoscale photonic and plasmonic components on Si substrates is a critical step toward Si-based integrated nanophotonic devices. Herein, a set of unique complex 3D metamaterials with intercalated nanolayered and nanopillar structures with tunable plasmonic and optical properties on Si substrates is designed. More specifically, the 3D metamaterials combine metal (Au) nanopillars and alternating metal-nitride (Au-TiN and Au-TaN) nanolayers, epitaxially grown on Si substrates. The ultrafine Au nanopillars ( d ≈ 3 nm) continuously grow throughout all the nanolayers with high epitaxial quality. Novel optical properties, such as highly anisotropic optical property, high absorbance covering the entire visible spectrum regime, and hyperbolic property in the visible regime, are demonstrated. Furthermore, a waveguide based on a silicon nitride (Si 3 N 4 ) ridge with a multilayer structure is successfully fabricated. The demonstration of 3D nanoscale metamaterial design integrated on Si opens up a new route toward tunable metamaterials nanostructure designs with versatile material selection for various optical components in Si integrated photonics.

36 MATERIALS SCIENCE↗

Gallium phosphide optical metasurfaces for visible light applications

There are few materials that are broadly used for fabricating optical metasurfaces for visible light applications. Gallium phosphide (GaP) is a material that, due to its optical properties, has the potential to become a primary choice but due to the difficulties in fabrication, GaP thin films deposited on transparent substrates have never been exploited. In this article we report the design, fabrication, and characterization of three different amorphous GaP metasurfaces obtained through sputtering. Although the material properties can be further optimized, our results show the potential of this material for visible applications making it a viable alternative in the material selection for optical metasurfaces.

36 MATERIALS SCIENCE↗

Lower limits for non-radiative recombination loss in organic donor/acceptor complexes

Understanding the factors controlling radiative and non-radiative transition rates for charge transfer states in organic systems is important for applications ranging from organic photovoltaics (OPV) to lasers and LEDs. Here we explore the role of charge-transfer (CT) energetics, lifetimes, and photovoltaic properties in the limit of very slow non-radiative rates by using a model donor/acceptor system with photoluminescence dominated by thermally activated delayed fluorescence (TADF). This blend exhibits an extremely high photoluminescence quantum efficiency (PLQY = ~22%) and comparatively long PL lifetime, while simultaneously yielding appreciable amounts of free charge generation (photocurrent external quantum efficiency EQE of 24%). In solar cells, this blend exhibits non-radiative voltage losses of only ~0.1 V, among the lowest reported for an organic system. Notably, we find that the non-radiative decay rate, k nr , is on the order of 10 5 s -1 , approximately 4–5 orders of magnitude slower than typical OPV blends, thereby confirming that high radiative efficiency and low non-radiative voltage losses are achievable by reducing k nr . Furthermore, despite the high radiative efficiency and already comparatively slow k nr , we find that k nr is nevertheless much faster than predicted by Marcus–Levich–Jortner two-state theory and we conclude that CT-local exciton (LE) hybridization is present. Our findings highlight that it is crucial to evaluate how radiative and non-radiative rates of the LE states individually influence the PLQY of charge-transfer states, rather than solely focusing on the PLQY of the LE. This conclusion will guide material selection in achieving low non-radiative voltage loss in organic solar cells and high luminescence efficiency in organic LEDs.

36 MATERIALS SCIENCE↗

A mechanistic interpretation of Nelson curves for PVP failures under high temperature hydrogen attack

As an empirically established design criterion, Nelson curves that relate the service temperature and the allowable hydrogen partial pressure have been developed and utilized for more than sixty years in pressure vessels and piping (PVP) safety design. Despite a relatively clear thermodynamic understanding of the high-temperature-hydrogen-attack (HTHA) problem, the detailed fracture process on the microstructural length scales, however, remains elusive, and a quantitative assessment of the PVP lifetime under HTHA from the available creep fracture dataset is still not possible. This work develops a microstructure-informed and micromechanics-based model by incorporating a synergy between hydrogen transport and intergranular-cavity-based fracture process. Based on the available creep lifetime data of C-0.5Mo steels, we are able to calibrate material constitutive parameters, and then conduct nonlinear finite element simulations that reveal a real-time stress-induced hydrogen diffusional transport along grain boundaries, coupled with a microstructure-explicit failure process, from which Nelson curves can be computed. Such failure analyses allow us to delineate two distinct regimes on the Nelson curves, i.e., dislocation-creep-controlled or grain boundary diffusion-assisted cavity growth. More importantly, we found that a small change of the pipe thickness and applied stresses can significantly shift these lifetime curves. However, these two parameters are usually not provided in Nelson curves, thus limiting their usage in material selection and safety design. In conclusion, this discrepancy can clearly be mitigated by extensive parametric studies from our micromechanical modeling/simulation framework.

36 MATERIALS SCIENCE↗

Novel Hot Gas Components for Gas Turbine Engines Enabled by Materials and Additive Manufacturing Process Development

Additive Manufacturing (AM), also known as 3D printing, has emerged as a manufacturing method that enables new design freedom for gas turbine engine manufacturers. However, the material selection for AM processable high-temperature super alloys is currently limited. Additionally, the heat transfer performance of AM enabled micro-cooling architectures is not yet well understood. Accordingly, in support of advanced manufacturing and engine performance development, Oak Ridge National Laboratory (ORNL)and Solar Turbines (Solar) conducted a multidisciplinary project to generate both AM super alloy material properties data and micro-channel performance data for two AM super alloys. The data supported the design and analysis of an internally cooled turbine hot section AM tip shoe component. This data was used to analytically predict the reduction in operating temperature of a gas turbine tip shoe. The work concluded that the cooling flow required to cool the tip shoe can be tuned to suit the efficiency improvements desired in an industrial gas turbine.

36 MATERIALS SCIENCE↗