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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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Dynamic mode decomposition of nonequilibrium electron-phonon dynamics: accelerating the first-principles real-time Boltzmann equation

Abstract Nonequilibrium dynamics governed by electron–phonon ( e -ph) interactions plays a key role in electronic devices and spectroscopies and is central to understanding electronic excitations in materials. The real-time Boltzmann transport equation (rt-BTE) with collision processes computed from first principles can describe the coupled dynamics of electrons and atomic vibrations (phonons). Yet, a bottleneck of these simulations is the calculation of e –ph scattering integrals on dense momentum grids at each time step. Here we show a data-driven approach based on dynamic mode decomposition (DMD) that can accelerate the time propagation of the rt-BTE and identify dominant electronic processes. We apply this approach to two case studies, high-field charge transport and ultrafast excited electron relaxation. In both cases, simulating only a short time window of ~10% of the dynamics suffices to predict the dynamics from initial excitation to steady state using DMD extrapolation. Analysis of the momentum-space modes extracted from DMD sheds light on the microscopic mechanisms governing electron relaxation to a steady state or equilibrium. The combination of accuracy and efficiency makes our DMD-based method a valuable tool for investigating ultrafast dynamics in a wide range of materials.

36 MATERIALS SCIENCE↗
NASA NTRS2007

Remote and Ground Truth Spectral Measurement Comparisons of FORMOSAT III

FORMOSAT III are a set of six research satellites from Taiwan that were launched in April 2006. The satellites are in 800 km, 71 degree inclination orbits and separated by 24 degrees in ascending node. Laboratory spectral measurements were taken of outer surface materials on FORMOSAT III. From those measurements, a computer model was built to predict the spectral reflectance accounting for both solar phase angle and orientation of the spacecraft relative to the observer. However, materials exposed to the space environment have exhibited spectral changes including a darkening and a "reddening" of the spectra. This "reddening" is characterized by an increase in slope of the reflectance as the wavelength increases. Therefore, the model of pre-flight materials was augmented to include the presumed causative agent: space weathering effects. Remote data were collected on two of the six FORMOSAT satellites using the 1.6 meter telescope at the AMOS (Air Force Maui Optical and Supercomputing) site with the Spica spectrometer. Due to the separation in ascending node, observations were acquired of whichever one of the six satellites was visible on that specific night. Three nights of data were collected using the red (6000 - 9500 angstroms) filter and five nights of data were collected using the blue (3200 - 6600 angstroms) filter. A comparison of the data showed a good match to the pre-flight models for the blue filter region. The absorption feature near 5500 angstroms due to the copper colored Kapton multi-layer insulation (MLI) was very apparent in the remote samples and a good fit to the data was seen in all satellites observed. The features in the red filter regime agreed with the pre-flight model up through 7000 angstroms where the reddening begins and the slope of the remote sample increases. A comparison of the satellites showed similar features in the red and blue filter regions, i.e. the satellite surfaces were aging at the same rate. A comparison of the pre-flight model to the first month of remote measurements showed the amount by which the satellite had reddened. The second month of data observed a satellite at a higher altitude and was therefore, not compared to the first month. A third month of data was collected but of satellites at the lower altitude regime and can only be compared to the first month. One cause of the reddening that was ruled out in early papers was a possible calibration issue.

Abercromby, Kira Jorgensen↗
DOE OSTI2025

Advancing simulations of coupled electron and phonon nonequilibrium dynamics using adaptive and multirate time integration

Electronic structure calculations in the time domain provide a deeper understanding of nonequilibrium dynamics in materials. The real-time Boltzmann equation (rt-BTE), used in conjunction with accurate interactions computed from first principles, has enabled reliable predictions of coupled electron and lattice dynamics. However, the timescales and system sizes accessible with this approach are still limited, with two main challenges being the different timescales of electron and phonon interactions and the cost of computing collision integrals. As a result, only a few examples of these calculations exist, mainly for two-dimensional (2D) materials. Here we leverage adaptive and multirate time integration methods to achieve a major step forward in solving the coupled rt-BTEs for electrons and phonons. Relative to conventional (non-adaptive) time-stepping, our approach achieves a 10x speedup for a target accuracy, or greater accuracy by 3–6 orders of magnitude for the same computational cost, enabling efficient calculations in both 2D and bulk materials. This efficiency is showcased by computing the coupled electron and lattice dynamics in graphene up to ~100 ps, as well as modeling ultrafast lattice dynamics and thermal diffuse scattering maps in bulk materials (silicon and gallium arsenide). In addition to improved efficiency, our adaptive method can resolve the characteristic rates of different physical processes, thus naturally bridging different timescales. This enables simulations of longer timescales and provides a framework for modeling multiscale dynamics of coupled degrees of freedom in matter. Our work opens new opportunities for quantitative studies of nonequilibrium physics in materials, including driven lattice dynamics with phonons coupled to electrons, spin, and other degrees of freedom.

Yao, Jia [California Institute of Technology (CalT↗
NASA NTRSDate not supplied

The Influence of Material Characterization on Thermal Loads Development and Flight Vehicle Design

The thermal management team faces a significant challenge to meet the aggressive thermal loading associated with hypersonic flight. Design strategies require the involvement of many engineering disciplines, as each must design their respective subsystem and then interface with all remaining subsystems to successfully close the vehicle design space. High fidelity thermal solid models will capture the variation in material properties and the effects of chemical reactions associated with hypersonic flight. Selection of the best materials for the mission will be based upon computational fluid dynamics and thermal modeling results. To enhance the probability for success, it is recommended that frequent communication occur between the thermal modeler and the materials scientist regarding design strategies and modeling assumptions. Early in the design process, lower fidelity modeling will be used to narrow the trade space. As promising designs are found, greater fidelity in the modeling process will be required to address more of the flowfield challenges and the material performance under the prescribed flight profile. The end goal is to select the most technically sound and physically advantageous material for the mission while avoiding overdesigning the vehicle due to modeling or material uncertainties. This presentation seeks to give an overview of the key thermal parameters that are affected through materials engineering, the interactions between a thermal engineer and other disciplines, and an example of the thermal design process, the X-43.

hypersonic↗
NASA NTRS1992

Micromechanical combined stress analysis: MICSTRAN, a user manual

Composite materials are currently being used in aerospace and other applications. The ability to tailor the composite properties by the appropriate selection of its constituents, the fiber and matrix, is a major advantage of composite materials. The Micromechanical Combined Stress Analysis (MICSTRAN) code provides the materials engineer with a user-friendly personal computer (PC) based tool to calculate overall composite properties given the constituent fiber and matrix properties. To assess the ability of the composite to carry structural loads, the materials engineer also needs to calculate the internal stresses in the composite material. MICSTRAN is a simple tool to calculate such internal stresses with a composite ply under combined thermomechanical loading. It assumes that the fibers have a circular cross-section and are arranged either in a repeating square or diamond array pattern within a ply. It uses a classical elasticity solution technique that has been demonstrated to calculate accurate stress results. Input to the program consists of transversely isotropic fiber properties and isotropic matrix properties such as moduli, Poisson's ratios, coefficients of thermal expansion, and volume fraction. Output consists of overall thermoelastic constants and stresses. Stresses can be computed under the combined action of thermal, transverse, longitudinal, transverse shear, and longitudinal shear loadings. Stress output can be requested along the fiber-matrix interface, the model boundaries, circular arcs, or at user-specified points located anywhere in the model. The MICSTRAN program is Windows compatible and takes advantage of the Microsoft Windows graphical user interface which facilitates multitasking and extends memory access far beyond the limits imposed by the DOS operating system.

Naik, R. A.↗
DOE OSTI2025

Self-Driving Microscopy for AI/ML-Enabled Physics Discovery and Materials Optimization

Materials are the bedrock of economy and foundation for all real-world technologies. The viability of space travel, grid energy storage, solar to fuels conversion, methane removal, and photovoltaic energy solutions hinge on the discovery and optimization of novel materials and rapid scaling toward manufacturing. The last 20 years have seen an exponential growth in the theoretical predictive capability for crystalline materials and small molecules. However, it is only in the last five years that we have seen the rapid expansion of high-throughput synthesis enabled by laboratory robotics and microfluidics, as well as a resurgence of combinatorial synthesis (Abolhasani and Kumacheva 2023; Epps and Abolhasani 2021; Jiang et al. 2022; Rajan 2008; Soldatov et al. 2021; Szymanski et al. 2023). Combinatorial synthesis, microfluidics, and ultimately dip-pen megalibraries have demonstrated the ability to “write” multicomponent nanomaterials at high throughput scale, generating millions of material examples in the 3D, 4D, and 5D composition spaces (Chen et al. 2016, 2019; Jibril et al. 2022).

36 MATERIALS SCIENCE↗
DOE OSTI2024

From Chaos to Clarity: Autonomous Materials Discovery for Extreme Environments [Slides]

The pursuit of advanced functional materials for energy applications demands an understanding of their behavior under the most challenging conditions. Extreme environments, characterized by intense radiation, high temperatures, and corrosive chemistries, push materials to their limits, often revealing unexpected behaviors and degradation pathways. Traditional materials research approaches, relying on trial-and-error experimentation, are often slow and resource-intensive, ill-suited to the complexities of extreme environments. This talk will explore the transformative potential of autonomous materials science in revolutionizing our understanding of materials synthesis and degradation in extreme environments. By integrating advanced microscopy techniques, artificial intelligence, and robotic experimentation, we can accelerate the discovery and design of resilient materials for a sustainable future. The presentation will highlight recent breakthroughs in autonomous microscopy, computer vision, and machine learning, showcasing their ability to unravel complex material transformations at the atomic scale. The talk will also delve into the challenges and opportunities associated with deploying autonomous systems to probe extreme environments, emphasizing the importance of robust algorithms, real-time data analysis, and adaptive experimentation. The ultimate goal is to empower scientists with unprecedented capabilities to explore, understand, and engineer materials that can withstand the harshest conditions, paving the way for innovations in energy, aerospace, and beyond.

14 SOLAR ENERGY↗
NASA NTRS1980

PASCO: Structural panel analysis and sizing code, capability and analytical foundations

A computer code denoted PASCO which can be used for analyzing and sizing uniaxially-stiffened composite panels is described. Buckling and vibration analyses are carried out with a linked-plate analysis computer code denoted VIPASA, which is incorporated in PASCO. Sizing is based on nonlinear mathematical programming techniques and employs a computer code denoted CONMIN, also incorporated in PASCO. Design requirements considered are initial buckling, material strength, stiffness, and vibration frequency. The capability of the PASCO computer code and the approach used in the structural analysis and sizing are described.

Stroud, W. J.↗
DOE OSTI2024

From Chaos to Clarity: Autonomous Materials Discovery for Extreme Environments

The pursuit of advanced functional materials for energy applications demands an understanding of their behavior under the most challenging conditions. Extreme environments, characterized by intense radiation, high temperatures, and corrosive chemistries, push materials to their limits, often revealing unexpected behaviors and degradation pathways. Traditional materials research approaches, relying on trial-and-error experimentation, are often slow and resource-intensive, ill-suited to the complexities of extreme environments. This talk will explore the transformative potential of autonomous materials science in revolutionizing our understanding of materials synthesis and degradation in extreme environments. By integrating advanced microscopy techniques, artificial intelligence, and robotic experimentation, we can accelerate the discovery and design of resilient materials for a sustainable future. The presentation will highlight recent breakthroughs in autonomous microscopy, computer vision, and machine learning, showcasing their ability to unravel complex material transformations at the atomic scale. The talk will also delve into the challenges and opportunities associated with deploying autonomous systems to probe extreme environments, emphasizing the importance of robust algorithms, real-time data analysis, and adaptive experimentation. Our ultimate goal is to empower scientists with unprecedented capabilities to explore, understand, and engineer materials that can withstand the harshest conditions, paving the way for innovations in energy, aerospace, and beyond.

artificial intelligence↗
NASA NTRS1985

Engineering and programming manual: Two-dimensional kinetic reference computer program (TDK)

The Two Dimensional Kinetics (TDK) computer program is a primary tool in applying the JANNAF liquid rocket thrust chamber performance prediction methodology. The development of a methodology that includes all aspects of rocket engine performance from analytical calculation to test measurements, that is physically accurate and consistent, and that serves as an industry and government reference is presented. Recent interest in rocket engines that operate at high expansion ratio, such as most Orbit Transfer Vehicle (OTV) engine designs, has required an extension of the analytical methods used by the TDK computer program. Thus, the version of TDK that is described in this manual is in many respects different from the 1973 version of the program. This new material reflects the new capabilities of the TDK computer program, the most important of which are described.

Nickerson, G. R.↗
NASA NTRS2016

An Assessment of Nondestructive Evaluation Capability for Complex Additive Manufacturing Aerospace Components

The primary focus of this work is to investigate some of the fundamental relationships between processing, mechanical testing, materials characterization, and NDE for additively manufactured (AM) components using the powder bed fusion direct melt laser sintered process. The goal is to understand the criticality of defects unique to the AM process and then how conventional nondestructive evaluation methods as well as some of the more non-traditional methods such as computed tomography, are effected by the AM material. Specific defects including cracking, porosity and partially/unfused powder will be addressed. Besides line-of-site NDE, as appropriate these inspection capabilities will be put into the context of complex AM geometries where hidden features obscure, or inhibit traditional NDE methods.

Walker, James↗
NASA NTRS1988

Robot Design

Martin Marietta Aero and Naval Systems has advanced the CAD art to a very high level at its Robotics Laboratory. One of the company's major projects is construction of a huge Field Material Handling Robot for the Army's Human Engineering Lab. Design of FMR, intended to move heavy and dangerous material such as ammunition, was a triumph in CAD Engineering. Separate computer problems modeled the robot's kinematics and dynamics, yielding such parameters as the strength of materials required for each component, the length of the arms, their degree of freedom and power of hydraulic system needed. The Robotics Lab went a step further and added data enabling computer simulation and animation of the robot's total operational capability under various loading and unloading conditions. NASA computer program (IAC), integrated Analysis Capability Engineering Database was used. Program contains a series of modules that can stand alone or be integrated with data from sensors or software tools.

Source record↗
NASA NTRS2006

Analysis of Material Sample Heated by Impinging Hot Hydrogen Jet in a Non-Nuclear Tester

A computational conjugate heat transfer methodology was developed and anchored with data obtained from a hot-hydrogen jet heated, non-nuclear materials tester, as a first step towards developing an efficient and accurate multiphysics, thermo-fluid computational methodology to predict environments for hypothetical solid-core, nuclear thermal engine thrust chamber. The computational methodology is based on a multidimensional, finite-volume, turbulent, chemically reacting, thermally radiating, unstructured-grid, and pressure-based formulation. The multiphysics invoked in this study include hydrogen dissociation kinetics and thermodynamics, turbulent flow, convective and thermal radiative, and conjugate heat transfers. Predicted hot hydrogen jet and material surface temperatures were compared with those of measurement. Predicted solid temperatures were compared with those obtained with a standard heat transfer code. The interrogation of physics revealed that reactions of hydrogen dissociation and recombination are highly correlated with local temperature and are necessary for accurate prediction of the hot-hydrogen jet temperature.

Wang, Ten-See↗
NASA NTRS2014

Comparison of the Results of MISSE 6 Atomic Oxygen Erosion Yields of Layered Kapton H Films with Monte Carlo Computational Predictions

A space experiment flown as part of the Materials International Space Station Experiment 6B (MISSE 6B) was designed to compare the atomic oxygen erosion yield (Ey) of layers of Kapton H polyimide with no spacers between layers with that of layers of Kapton H with spacers between layers. The results were compared to a solid Kapton H (DuPont, Wilmington, DE) sample. Monte Carlo computational modeling was performed to optimize atomic oxygen interaction parameter values to match the results of both the MISSE 6B multilayer experiment and the undercut erosion profile from a crack defect in an aluminized Kapton H sample flown on the Long Duration Exposure Facility (LDEF). The Monte Carlo modeling produced credible agreement with space results of increased Ey for all samples with spacers as well as predicting the space-observed enhancement in erosion near the edges of samples due to scattering from the beveled edges of the sample holders.

Oxygen atoms↗
NASA NTRS2019

Uniaxial Tensile Properties of AS4 3D Woven Composites with Four Different Resin Systems: Experimental Results and Analysis: Property Computations

As a part of the NASA Composite Technology for Exploration project, eight different AS4 3D orthogonal woven composite panels were manufactured and were subjected to mechanical testing including uniaxial tension along the weaves' warp direction. Each set, with four different resin systems (KCR-IR6070, EP2400, RTM6, and RS-50), included weave architectures designed using 12K and 6K AS4 carbon fiber yarns. For the tension testing conducted at Room Temperature Ambient (RTA) conditions, the elastic modulus and strength of these eight panels (as-processed and thermally-cycled) were measured and compared while the potential evolution of micro-cracking before and after thermal cycling were monitored via optical microscopy and X-Ray Computed Tomography. The data set also included test results of the as-processed materials at Elevated Temperature Wet (ETW) conditions. In the second part of this study, efforts were made to compute elastic constants for AS4 6K/RTM6 and AS4 12K/RTM6 materials by implementing a finite element approach and the Multiscale Generalized Method of Cells (MSGMC) technique developed at NASA Glenn Research Center. Digimat-FE was used to model the weave architectures, assign properties, calculate yarn properties, create the finite element mesh, and compute the elastic properties by applying periodic boundary conditions to finite element models of each repeating unit cell. The required input data for MSGMC was generated using Matlab® from Digimat exported weave information. Experimental and computational results were compared, and the differences and limitations in correlating to the test data were briefly discussed.

Property Computations↗
NASA NTRS2019

Uniaxial Tensile Properties of AS4 3D Woven Composites with Four Different Resin Systems: Experimental Results & Analysis - Property Computations

As a part of the NASA Composite Technology for Exploration project, eight different AS4 3D orthogonal woven composite panels were manufactured and were subjected to mechanical testing including uniaxial tension along the weaves' warp direction. Each set, with four different resin systems (KCR-IR6070, EP2400, RTM6, and RS-50), included weave architectures designed using 12K and 6K AS4 carbon fiber yarns. For the tension testing conducted at Room Temperature Ambient (RTA) conditions, the elastic modulus and strength of these eight panels (as-processed and thermally cycled) were measured and compared while the potential evolution of micro-cracking before and after thermal cycling were monitored via optical microscopy and X-Ray Computed Tomography. The data set also included test results of the as-processed materials at Elevated Temperature Wet (ETW) conditions. In the second part of this study, efforts were made to compute elastic constants for AS4 6K/RTM6 and AS4 12K/RTM6 materials by implementing a finite element approach and the Multiscale Generalized Method of Cells (MSGMC) technique developed at NASA Glenn Research Center. Digimat-FE was used to model the weave architectures, assign properties, calculate yarn properties, create the finite element mesh, and compute the elastic properties by applying periodic boundary conditions to finite element models of each repeating unit cell. The required input data for MSGMC was generated using Matlab® from Digimat exported weave information. Experimental and computational results were compared, and the differences and limitations in correlating to the test data were briefly discussed.

Property Computations↗
DOE OSTI2025

Toward High-Voltage Cathodes for Zinc-Ion Batteries: Discovery Pipeline and Material Design Rules

Efficient energy storage systems are crucial to address the intermittency of renewable energy sources. As multivalent batteries, Zn-ion batteries (ZIBs), while inherently low voltage, offer a promising low-cost alternative to Li-ion batteries due to the viable use of zinc as the anode. However, to maximize the potential impact of ZIBs, rechargeable cathodes with improved Zn diffusion are needed. To better understand the chemical and structural factors influencing Zn-ion mobility within battery electrode materials, we employ a high-throughput computational screening approach to systematically evaluate candidate intercalation hosts for ZIB cathodes, expanding the chemical search space on empty intercalation hosts that do not contain Zn. We leverage a high-throughput screening funnel to identify promising cathodes in ZIBs, integrating screening criteria with density functional theory (DFT)-based calculations of Zn2+ intercalation and diffusion inside the host materials. Using these data, we identify the design principles that favor Zn-ion mobility in candidate cathode materials. Building on previous work on divalent-ion cathodes, this study broadens the chemical space for next-generation multivalent energy storage systems.

electrodes↗
NASA NTRS2002

A Two-Dimensional Linear Bicharacteristic Scheme for Electromagnetics

The upwind leapfrog or Linear Bicharacteristic Scheme (LBS) has previously been implemented and demonstrated on one-dimensional electromagnetic wave propagation problems. This memorandum extends the Linear Bicharacteristic Scheme for computational electromagnetics to model lossy dielectric and magnetic materials and perfect electrical conductors in two dimensions. This is accomplished by proper implementation of the LBS for homogeneous lossy dielectric and magnetic media and for perfect electrical conductors. Both the Transverse Electric and Transverse Magnetic polarizations are considered. Computational requirements and a Fourier analysis are also discussed. Heterogeneous media are modeled through implementation of surface boundary conditions and no special extrapolations or interpolations at dielectric material boundaries are required. Results are presented for two-dimensional model problems on uniform grids, and the Finite Difference Time Domain (FDTD) algorithm is chosen as a convenient reference algorithm for comparison. The results demonstrate that the two-dimensional explicit LBS is a dissipation-free, second-order accurate algorithm which uses a smaller stencil than the FDTD algorithm, yet it has less phase velocity error.

Beggs, John H.↗