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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
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Predicting mesoscale spectral thermal conductivity using advanced deterministic phonon transport techniques

We present a review, demonstration and simulation of phonon transport for the purposes of predicting materials performance at the mesoscale. We focus primarily on the development and implementation of a unified methodology to enable predictive heat transport. We report on the current state of the art as it pertains to deterministic phonon transport methodologies, discussing various topics concerning phonons. In application, we focus on the Self-Adjoint Angular Flux (SAAF) formulation of the Boltzmann transport equation for phonons, and develop the spatial, angular, and material property discretization required to accurately simulate the predictive physics of heat transport in dielectrics. We discuss thermal interfacial resistance and present our formulation of the diffuse mismatch model for simulating phonon interactions at internal boundaries. We have recently developed a deterministic, spectral phonon transport method for predicting effective thermal conductivity ($\kappa_{\textrm{eff}}$), using Bose-Einstein source terms coupled through an average material temperature. In this method, we introduce a closure term to the phonon transport system which acts as a redistribution function for the total energy of the system, and serves as a guide for the amount of non-equilibrium behavior occurring in the system. This method predicts thermal conductivity and equilibrium temperature distributions in homogeneous and heterogeneous materials using data generated by ab initio density functional theory methods. We employ polarization, density of states and full dispersion spectra to resolve thermal conductivity with numerous angular and spatial discretizations. Our implementation utilizes a Richardson iteration on a modified version of the phonon scattering source. The equations associated with this method are solved via a modification of traditional source iteration. We compare the performance of source iteration applied to an existing uncoupled, traditional SAAF method to our new method and comment on the iterative performance of each. We observe ballistic and diffusive phonon scattering as acoustic thickness of the domain changes, and are able to make comparisons between the accuracy and efficiency of both methods.

36 MATERIALS SCIENCE↗
DOE OSTI2025

High-throughput studies of novel magnetic materials in borides

Borides are a versatile material family with various properties for valuable applications. Conventional magnetism, such as ferromagnetism and antiferromagnetism in borides, have been extensively studied. However, research on unconventional magnetism in borides where quantum effects are dominant is scarce. Here, we implement a high-throughput workflow combining first-principles calculations, materials prediction, and magnetic properties calculations to discover novel magnetism and magnetic materials in borides. Successfully applying the workflow, we report three families of novel magnetic borides, including two families of borides exhibiting quantum magnetism. One is a family of dimerized quantum magnets among YCrB 4 -type borides, which provides a rare platform for studying the spin-gap quantum critical point. The other is a family of altermagnets among FeMo2B 2 -type borides, extending the magnetic orderings exhibited by borides beyond conventional ferromagnetism and antiferromagnetism. We also predict a family of magnetic laminate transition metal borides, known as the MAB phases, in the AlFe 2 B 2 -type family, which provide pure-phase or alloying candidates for studying magnetocaloric materials and the associated magnetic transitions. The workflow is expected to be used in further studies of novel magnetism and magnetic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mixed Ionic Electronic Conducting Quaternary Perovskites: Materials by Design for Solar Thermochemical Hydrogen

The innovative research conducted by Arizona State University and Princeton University in the project "Mixed Ionic-Electronic Conducting Quaternary Perovskites: Materials by Design for Solar Thermochemical Hydrogen" marks a significant stride forward in thermochemical water splitting. Through an intricate blend of computational design and experimental validation, the project delved into the promising potential of Mixed Ionic Electronic Conducting (MIEC) perovskites. These complex materials, characterized by their unique redox-active nature and adaptability in stoichiometry, present a promising frontier for efficient solar thermochemical hydrogen production. Firstly, the research enhanced the science by utilizing state-of-the-art computational methodologies to unravel the nuanced chemical potentials of MIEC perovskites. By simulating various off-stoichiometric scenarios and redox conditions, the team was able to predict material behaviors under diverse environmental conditions, a feat unachievable through conventional experimental methodologies alone. This approach not only fast-tracks the material screening process, significantly reducing the time from laboratory re-search to practical application, but also uncovers trends and correlations that are pivotal for future materials innovation. Regarding technical effectiveness, the project stands out in its economic feasibility. Traditional methods of materials discovery are often marred by high costs and extensive timeframes, owing to the iterative nature of experimental processes. However, by employing theoretical computations and validating these findings with targeted experiments, the project introduced a cost-effective paradigm for materials discovery and the first ever prediction, synthesis, and preliminary validation of a material solely from computational and theoretical considerations. This synergy between computation and experimentation expedites the discovery of optimal materials conducive to high-efficiency solar-to-hydrogen conversion processes. Furthermore, the public stands to benefit substantially from this research. The success of MIEC perovskites in solar thermochemical applications heralds a shift towards lower cost and lower electricity input for clean hydrogen production, hence potentially impacting climate and energy resilience. By improving the efficiency of solar-to-hydrogen conversions, the research paves the way for reduced dependency on fossil fuels, addressing the urgent global need for accessible and renewable energy sources. Moreover, the project's advancements contribute to scientific literacy in renewable energy technologies, empowering society through knowledge and spurring future innovations. In essence, this research project demonstrates significant progress in the realm of advanced water splitting through solar thermochemistry. Through its groundbreaking approaches in computational materials science and its implications for real-world applications, it holds the promise of a cleaner, more energy-resilient future.

08 HYDROGEN↗
DOE OSTI2024

From Design to Device: Challenges and Opportunities in Computational Discovery of p -Type Transparent Conductors

A high-performance p -type transparent conductor (TC) does not yet exist but could lead to advances in a wide range of optoelectronic applications and enable new architectures for, e.g., next-generation photovoltaic (PV) devices. High-throughput computational material screenings have been a promising approach to filter databases and identify new p -type TC candidates and some of these predictions have been experimentally validated. However, most of these predicted candidates do not have experimentally achieved properties on par with n -type TCs used in solar cells and therefore have not yet been used in commercial devices. Thus, there is still a significant divide between transforming predictions into results that are actually achievable in the laboratory and an even greater lag in scaling predicted materials into functional devices. In this perspective, we outline some of the major disconnects in this materials discovery process—from scaling computational predictions into synthesizable crystals and thin films in the laboratory to scaling laboratory-grown films into real-world solar devices—and share insights to inform future strategies for TC discovery and design. Published by the American Physical Society 2024

14 SOLAR ENERGY↗
NASA NTRS1995

Superconducting materials processing

The effects of materials processing on the properties and behavior of high temperature yttrium barium copper oxide (YBCO) superconductors were investigated. Electrical, magnetic, and structural characteristics of thin films (300 nm) YBA2CU3O(delta) structures grown by pulsed laser deposition on LaAlO3 and SrTiO3 substrates were used to evaluate processing. Pole projection and thin film diffraction measurements were used to establish grain orientation and verify structural integrity of the samples. Susceptibility magnetization, and transport measurements were used to evaluate the magnetic and electrical transport properties of the samples. Our results verified that an unfortunate consequence of processing is inherent changes to the internal structure of the material. This effect translates into modifications in the properties of the materials, and undesired feature that makes it very difficult to consistently predict material behavior. The results show that processing evaluation must incorporate a comprehensive understanding of the properties of the materials. Future studies will emphasize microstructural characteristics of the materials, in particular, those microscopic properties that map macroscopic behavior.

Hurley, John S.↗
NASA NTRS2001

Creep/Rupture Behavior of Melt-Infiltrated SiC/SiC Composites Being Investigated

The failure behavior of melt-infiltrated SiC/SiC ceramic matrix composites is under investigation at the NASA Glenn Research Center as part of NASA's Ultra-Efficient Engine Technology Program. This material was originally developed under the High Speed Research Office's Enabling Propulsion Materials Program. Creep and rupture data provide accelerated testing information to predict material behavior under engine use situations (1500 to 2400 F). This information gives insights into various material development paths to improve composites as well as improve understanding of failure mechanisms. The left figure shows the fracture surface of a CMC material following over 200 hr of testing at 2400 F. This surface demonstrates the kind of fibrous pullout desirable for maximum crack deflection, hence non-brittle failure. Microscopy suggests that creep and rupture of these materials can best be considered as a probabilistic property, rather than a material property. Fiber failure occurs first in isolated regions, while stronger adjacent fibers remain intact. The right figure shows a region where oxide deposits blur and round the fiber images. Because the oxidation kinetics of SiC are well understood, this oxide scale can be used as a measure of the length of time various regions of the composites have been exposed to the environment, hence providing vital information regarding the sequence of failure. The oxide scale in the right figure indicates an early failure of this tow of fibers, whereas adjacent tows remain oxide free, suggesting failure much later in time. The path of various cracks can be followed throughout the composite in this manner, suggesting failure mechanisms.

Hurst, Janet B.↗
NASA NTRS2010

Stability of Materials in High Temperature Water Vapor: SOFC Applications

Solid oxide fuel cell material systems require long term stability in environments containing high-temperature water vapor. Many materials in fuel cell systems react with high-temperature water vapor to form volatile hydroxides which can degrade cell performance. In this paper, experimental methods to characterize these volatility reactions including the transpiration technique, thermogravimetric analysis, and high pressure mass spectrometry are reviewed. Experimentally determined data for chromia, silica, and alumina volatility are presented. In addition, data from the literature for the stability of other materials important in fuel cell systems are reviewed. Finally, methods for predicting material recession due to volatilization reactions are described.

Opila, E. J.↗
DOE OSTI2021

Machine learning-based microstructure prediction during laser sintering of alumina

Abstract Predicting material’s microstructure under new processing conditions is essential in advanced manufacturing and materials science. This is because the material’s microstructure hugely influences the material’s properties. We demonstrate an elegant machine learning algorithm that faithfully predicts the microstructure under new conditions, without the need of knowing the governing laws. We name this algorithm, RCWGAN-GP, which is regression-based conditional generative adversarial networks with Wasserstein loss function and gradient penalty. This algorithm was trained with experimental SEM micrographs from laser-sintered alumina under various laser powers. The RCWGAN-GP realistically regenerates the SEM micrographs under the trained laser powers. Impressively, it also faithfully predicts the alumina’s microstructure under unexplored laser powers. The predicted microstructure features, including the morphology of the sintered particles and the pores, match the experimental SEM micrographs very well. We further quantitatively examined the prediction accuracy of the RCWGAN-GP. We trained the algorithm with computer-created micrograph datasets of secondary-phase growth governed by the well-known Johnson–Mehl–Avrami (JMA) equation. The RCWGAN-GP accurately regenerates the micrographs at the trained time series, in terms of the grains’ shapes, sizes, and spatial distributions. More importantly, the predicted secondary phase fraction accurately follows the JMA curve.

08 HYDROGEN↗
DOE OSTI2024

Rethinking materials simulations: Blending direct numerical simulations with neural operators

Abstract Materials simulations based on direct numerical solvers are accurate but computationally expensive for predicting materials evolution across length- and time-scales, due to the complexity of the underlying evolution equations, the nature of multiscale spatiotemporal interactions, and the need to reach long-time integration. We develop a method that blends direct numerical solvers with neural operators to accelerate such simulations. This methodology is based on the integration of a community numerical solver with a U-Net neural operator, enhanced by a temporal-conditioning mechanism to enable accurate extrapolation and efficient time-to-solution predictions of the dynamics. We demonstrate the effectiveness of this hybrid framework on simulations of microstructure evolution via the phase-field method. Such simulations exhibit high spatial gradients and the co-evolution of different material phases with simultaneous slow and fast materials dynamics. We establish accurate extrapolation of the coupled solver with large speed-up compared to DNS depending on the hybrid strategy utilized. This methodology is generalizable to a broad range of materials simulations, from solid mechanics to fluid dynamics, geophysics, climate, and more.

36 MATERIALS SCIENCE↗
NASA NTRS2000

Wormhole Formation in RSRM Nozzle Joint Backfill

The RSRM nozzle uses a barrier of RTV rubber upstream of the nozzle O-ring seals. Post flight inspection of the RSRM nozzle continues to reveal occurrence of "wormholes" into the RTV backfill. The term "wormholes", sometimes called "gas paths", indicates a gas flow path not caused by pre-existing voids, but by a little-understood internal failure mode of the material during motor operation. Fundamental understanding of the mechanics of the RSRM nozzle joints during motor operation, nonlinear viscoelastic characterization of the RTV backfill material, identification of the conditions that predispose the RTV to form wormholes, and screening of candidate replacement materials is being pursued by a joint effort between Thiokol Propulsion, NASA, and the Army Propulsion & Structures Directorate at Redstone Arsenal. The performance of the RTV backfill in the joint is controlled by the joint environment. Joint movement, which applies a tension and shear load on the material, coupled with the introduction of high pressure gas in combination create an environment that exceeds the capability of the material to withstand the wormhole effect. Little data exists to evaluate why the material fails under the modeled joint conditions, so an effort to characterize and evaluate the material under these conditions was undertaken. Viscoelastic property data from characterization testing will anchor structural analysis models. Data over a range of temperatures, environmental pressures, and strain rates was used to develop a nonlinear viscoelastic model to predict material performance, develop criteria for replacement materials, and quantify material properties influencing wormhole growth. Three joint simulation analogs were developed to analyze and validate joint thermal barrier (backfill) material performance. Two exploratory tests focus on detection of wormhole failure under specific motor operating conditions. A "validation" test system provides data to "validate" computer models and predictions. Finally, two candidate replacement materials are being screened and "validated" using the developed test systems.

Stevens, J.↗
DOE OSTI2022

Storm DEPART(Damage Estimate Prediction And Recovery Tool)

Damage prediction, materials needed, and resource allocation modeling capability in order to support pre-incident planning and preparation by predicting damage to the power generation capacity, transmission grids, distribution networks, and communications assets. The capabilities will be developed by multiple factors to include wind bands, storm surge, and flooding forecasts to participant’s assets which will result in a report of predicted damages. Additional factors to include available participants infrastructure data to include class, age, construction, location, wind rating, and additional information not in the public domain. Based on predicted damages, the output will be a bill of materials (BOM) to support short-term recovery operations. The extensiveness and level of detail for this BOM will depend on the replacement configuration specifications provided for each individual participant asset. Any limiting factors for the model will be applied related supply chain and resource constraints.

Klett, Mary↗
NASA NTRS1985

Local strain redistribution corrections for a simplified inelastic analysis procedure based on an elastic finite-element analysis

Strain redistribution corrections were developed for a simplified inelastic analysis procedure to economically calculate material cyclic response at the critical location of a structure for life prediction proposes. The method was based on the assumption that the plastic region in the structure is local and the total strain history required for input can be defined from elastic finite-element analyses. Cyclic stress-strain behavior was represented by a bilinear kinematic hardening model. The simplified procedure predicts stress-strain response with reasonable accuracy for thermally cycled problems but needs improvement for mechanically load-cycled problems. Neuber-type corrections were derived and incorporated in the simplified procedure to account for local total strain redistribution under cyclic mechanical loading. The corrected simplified method was used on a mechanically load-cycled benchmark notched-plate problem. The predicted material response agrees well with the nonlinear finite-element solutions for the problem. The simplified analysis computer program was 0.3% of the central processor unit time required for a nonlinear finite-element analysis.

Kaufman, A.↗
NASA NTRS1985

On local total strain redistribution using a simplified cyclic inelastic analysis based on an elastic solution

Strain redistribution corrections were developed for a simplified inelastic analysis procedure to economically calculate material cyclic response at the critical location of a structure for life prediction purposes. The method was based on the assumption that the plastic region in the structure is local and the total strain history required for input can be defined from elastic finite element analyses. Cyclic stress-strain behavior was represented by a bilinear kinematic hardening model. The simplified procedure has been found to predict stress-strain response with reasonable accuracy for thermally cycled problems but needs improvement for mechanically load cycled problems. This study derived and incorporated Neuber type corrections in the simplified procedure to account for local total strain redistribution under cyclic mechanical loading. The corrected simplified method was exercised on a mechanically load cycled benchmark notched plate problem. Excellent agreement was found between the predicted material response and nonlinear finite element solutions for the problem. The simplified analysis computer program used 0.3 percent of the CPU time required for a nonlinear finite element analysis.

Hwang, S. Y.↗
NASA NTRS1985

On local total strain redistribution using a simplified cyclic inelastic analysis based on an elastic solution

Strain redistribution corrections were developed for a simplified inelastic analysis procedure to economically calculate material cyclic response at the critical location of a structure for life prediction purposes. The method was based on the assumption that the plastic region in the structure is local and the total strain history required for input can be defined from elastic finite element analyses. Cyclic stress-strain behavior was represented by a bilinear kinematic hardening model. The simplified procedure has been found to predict stress-strain response with reasonable accuracy for thermally cycled problems but needs improvement for mechanically load cycled problems. This study derived and incorporated Neuber type corrections in the simplified procedure to account for local total strain redistribution under cyclic mechanical loading. The corrected simplified method was exercised on a mechanically load cycled benchmark notched plate problem. Excellent agreement was found between the predicted material response and nonlinear finite element solutions for the problem. The simplified analysis computer program used 0.3 percent of the CPU time required for a nonlinear finite element analysis.

Hwang, S. Y.↗
NASA NTRS2001

Crosslink Density and Molecular Weight Effects on the Viscoelastic Response of a Glassy High-Performance Polyimide

Durability and long-term performance are among the primary concerns for the use of advanced polymer matrix composites (PMCs) in modern aerospace structural applications. For a PMC subJected to long-term exposure at elevated temperatures. the viscoelastic nature of the polymer matrix will contribute to macroscopic changes in composite stiffness, strength and fatigue life. Over time. changes in the polymer due to physical aging will have profound effects on tile viscoelastic compliance of the material, hence affecting its long-term durability. Thus, the ability to predict material performance using intrinsic properties, such as crosslink density and molecular weight, would greatly enhance the efficiency of design and development of PMCs. The objective of this paper is to discuss and present the results of an experimental study that considers the effects of crosslink density, molecular weight and temperature on the viscoelastic behavior including physical aging of an advanced polymer. Five distinct variations in crosslink density were used to evaluate the differences in mechanical performance of an advanced polyimide. The physical aging behavior was isolated by conducting sequenced, short-term isothermal creep compliance tests in tension. These tests were performed over a range of sub-glass transition temperatures. The material constants, material master curves and physical aging-related parameters were evaluated as a function of temperature crosslink density and molecular weight using time-temperature and time-aging time superposition techniques.

Nicholson, Lee M.↗
DOE OSTI2022

Dispersion interactions in proposed covalent superhydride superconductors

Recent developments in high temperature superconducting materials under high pressure have made numerical evaluation of the superconducting transition temperature (T c ) of predicted materials critically important as a means to identification. Existing methods of calculating T c often do not agree with each other or experiment, often due to the large number of complex factors that contribute to this property; among them is the neglect of dispersion interactions in commonly used density functionals. We evaluate the effect of including dispersion interactions on the predicted superconducting properties of two examples of the covalent superhydride class of very high-T c superconducting materials. In both cases, dispersion is found to have sizable effects, increasing the electron-phonon coupling as compared to the reference case of elemental niobium. A detailed investigation traces the origin of this effect in a 270 GPa $\mathrm {R3m CSH_7}$ structure to structural distortions driven by long-range electron-phonon interactions rather than novel bonding networks.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Developments in Physics-Based Modeling and Machine Learning for Environmental Effects in Nuclear Materials [Slides]

This presentation is part of an annual review for the new Advanced Materials and Manufacturing Technologies program under the Office of Nuclear Energy within the Department of Energy. This presentation covers advances in physics-based modeling and machine learning for environmental effects in nuclear materials. It discusses efforts in combining density functional theory with machine learning to predict material properties, studying irradiation defect recombination, and improving MOOSE-based tools for crystal plasticity modeling and the Stochastic Tools Module.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1989

Process modeling for carbon-phenolic nozzle materials

A thermochemical model based on the SINDA heat transfer program is developed for carbon-phenolic nozzle material processes. The model can be used to optimize cure cycles and to predict material properties based on the types of materials and the process by which these materials are used to make nozzle components. Chemical kinetic constants for Fiberite MX4926 were determined so that optimization of cure cycles for the current Space Shuttle Solid Rocket Motor nozzle rings can be determined.

Letson, Mischell A.↗