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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Hierarchical Materials from High Information Content Macromolecular Building Blocks: Construction, Dynamic Interventions, and Prediction

Hierarchical materials that exhibit order over multiple length scales are ubiquitous in nature. Because hierarchy gives rise to unique properties and functions, many have sought inspiration from nature when designing and fabricating hierarchical matter. More and more, however, nature’s own high-information content building blocks, proteins, peptides, and peptidomimetics, are being coopted to build hierarchy because the information that determines structure, function, and interfacial interactions can be readily encoded in these versatile macromolecules. Here, we take stock of recent progress in the rational design and characterization of hierarchical materials produced from high-information content blocks with a focus on stimuli-responsive and “smart” architectures. We also review advances in the use of computational simulations and data-driven predictions to shed light on how the side chain chemistry and conformational flexibility of macromolecular blocks drive the emergence of order and the acquisition of hierarchy and also on how ionic, solvent, and surface effects influence the outcomes of assembly. Furthermore, continued progress in the above areas will ultimately usher in an era where an understanding of designed interactions, surface effects, and solution conditions can be harnessed to achieve predictive materials synthesis across scale and drive emergent phenomena in the self-assembly and reconfiguration of high-information content building blocks.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Navigating phase diagram complexity to guide robotic inorganic materials synthesis

Abstract Efficient synthesis recipes are needed to streamline the manufacturing of complex materials and to accelerate the realization of theoretically predicted materials. Often, the solid-state synthesis of multicomponent oxides is impeded by undesired by-product phases, which can kinetically trap reactions in an incomplete non-equilibrium state. Here we report a thermodynamic strategy to navigate high-dimensional phase diagrams in search of precursors that circumvent low-energy, competing by-products, while maximizing the reaction energy to drive fast phase transformation kinetics. Using a robotic inorganic materials synthesis laboratory, we perform a large-scale experimental validation of our precursor selection principles. For a set of 35 target quaternary oxides, with chemistries representative of intercalation battery cathodes and solid-state electrolytes, our robot performs 224 reactions spanning 27 elements with 28 unique precursors, operated by 1 human experimentalist. Our predicted precursors frequently yield target materials with higher phase purity than traditional precursors. Robotic laboratories offer an exciting platform for data-driven experimental synthesis science, from which we can develop fundamental insights to guide both human and robotic chemists.

Chen, Jiadong (ORCID:0009000476038838)↗
NASA NTRS1988

Anisotropic constitutive modeling for nickel-base single crystal superalloys

An anisotropic constitutive model was developed based on crystallographic slip theory for nickel base single crystal superalloys. The constitutive equations developed utilizes drag stress and back stress state variables to model the local inelastic flow. Specially designed experiments were conducted to evaluate the existence of back stress in single crystal superalloy Rene N4 at 982 C. The results suggest that: (1) the back stress is orientation dependent; and (2) the back stress state variable is required for the current model to predict material anelastic recovery behavior. The model was evaluated for its predictive capability on single crystal material behavior including orientation dependent stress-strain response, tension/compression asymmetry, strain rate sensitivity, anelastic recovery behavior, cyclic hardening and softening, stress relaxation, creep and associated crystal lattice rotation. Limitation and future development needs are discussed.

Sheh, Michael Y.↗
DOE OSTI2022

Extensive Attention Mechanisms in Graph Neural Networks for Materials Discovery

We present our research where attention mechanism is extensively applied to various aspects of graph neural net- works for predicting materials properties. As a result, surrogate models can not only replace costly simulations for materials screening but also formulate hypotheses and insights to guide further design exploration. We predict formation energy of the Materials Project and gas adsorption of crystalline adsorbents, and demonstrate the superior performance of our graph neural networks. Moreover, attention reveals important substructures that the machine learning models deem important for a material to achieve desired target properties. Our model is based solely on standard structural input files containing atomistic descriptions of the adsorbent material candidates. We construct novel methodological extensions to match the prediction accuracy of state-of-the-art models some of which were built with hundreds of features at much higher computational cost. We show that sophisticated neural networks can obviate the need for elaborate feature engineering. Our approach can be more broadly applied to optimize gas capture processes at industrial scale.

Cong, Guojing↗
DOE OSTI2021

Transformative Materials for High-Efficiency Thermochemical Production of Solar Fuels (Final Report)

Metal oxide-based two-step solar thermochemical (STC) H 2 O and CO 2 -splitting cycles are a promising route to convert solar thermal energy into fuels. The metal oxide materials are reduced at high temperatures (Step 1), and then at low (but still elevated) temperatures, the reduced oxide is used to split H 2 O or CO 2 (Step 2). However, current applications of these cycles are limited by the efficiency of the metal oxide materials. A lower temperature for reduction is desirable, but that brings a concomitant reduction in the driving force for gas splitting. So, designing novel, high-efficiency materials is challenging. Here, we devised and performed a joint computational-experimental project, combined with materials design strategies and high-throughput approaches with the goal to quickly discover and demonstrate novel thermochemical materials with superior properties. Our approach involves an active feedback loop between experimental and computational research. We have use our previously developed materials design map, to efficiently screen results from high-throughput first- principles computation to predict new compositions and subsequently to experimentally study the properties of novel, predicted materials. Experimental measurements of the thermodynamic properties of selected materials serve as a critical benchmark, not only in evaluating the STCH properties of synthesized compounds, but also serving as a validation dataset for computational approaches. We experimentally explored a set of predicted ABO3 perovskites and focus on obtaining high quality thermodynamic properties for validation of computational prediction of enthalpy and entropy of reduction. These thermodynamic quantities play a major role in designing materials with reduced temperatures of reduction but sufficient gas-splitting rates. Finding good validation between experimental and computational data for enthalpies of reduction, we turn to promising ABO3 materials modified by A and B site substitutions, opening an enormous combinatorial space of materials. We use our high-throughput approach to “tune in” the desired solar thermochemical (STC) properties for STC. This vast composition space can only be reasonably explored using the high-throughput approaches, both computational and experimental, of this proposal. Several promising novel oxide materials have been predicted, synthesized, and verified using our materials design approach.

08 HYDROGEN↗
NASA NTRS2017

An Overview of Materials Structures for Extreme Environments Efforts for 2015 SBIR Phases I and II

Technological innovation is the overall focus of NASA's Small Business Innovation Research (SBIR) program. The program invests in the development of innovative concepts and technologies to help NASA's mission directorates address critical research and development needs for Agency projects. This report highlights innovative SBIR 2015 Phase I and II projects that specifically address areas in Materials and Structures for Extreme Environments, one of six core competencies at NASA Glenn Research Center. Each article describes an innovation, defines its technical objective, and highlights NASA applications as well as commercial and industrial applications. Ten technologies are featured: metamaterials-inspired aerospace structures, metallic joining to advanced ceramic composites, multifunctional polyolefin matrix composite structures, integrated reacting fluid dynamics and predictive materials degradation models for propulsion system conditions, lightweight inflatable structural airlock (LISA), copolymer materials for fused deposition modeling 3-D printing of nonstandard plastics, Type II strained layer superlattice materials development for space-based focal plane array applications, hydrogenous polymer-regolith composites for radiation-shielding materials, a ceramic matrix composite environmental barrier coating durability model, and advanced composite truss printing for large solar array structures. This report serves as an opportunity for NASA engineers, researchers, program managers, and other personnel to learn about innovations in this technology area as well as possibilities for collaboration with innovative small businesses that could benefit NASA programs and projects.

integrated reacting fluid dynamics and predictive ↗
NASA NTRS2019

Recent Advancements in Modeling and Simulation of Entry Systems at NASA

This paper describes recent development of modeling and simulation technologies for entry systems in support of NASA's exploration missions. Mission-tailored research and development in modeling of entry systems occurs across the Agency (e.g., within the Orion and Mars 2020 Programs), however the aim of this paper is to discuss the broad, cross-mission research conducted by NASA's Entry Systems Modeling (ESM) Project, which serves as the Agency's only concerted effort toward advancing entry systems across a range of technical disciplines. Technology development in ESM is organized and prioritized from a system-level perspective, resulting in four broad technical areas of investment: (1) Predictive material modeling, (2) Shock layer kinetics and radiation, (3) Computational and experimental aerosciences, and (4) Guidance, navigation, and control. Investments in thermal protection material modeling are geared toward high-fidelity, predictive models capable of handling complex structures, with an eye toward optimizing design performance and quantifying thermal protection system reliability. New computational tools have been developed to characterize material properties and behavior at the microstructural level, and experimental techniques (molecular beam scattering, micro-computed tomography, among others) have been developed to measure material kinetics, morphology, and other parameters needed to inform and validate detailed simulations. Advancements have also been made in macrostructural simulation capability to enable 3-D system-scale calculations of material response with complex topological features, including differential recession of tile gaps. Research and development in the area of shock layer kinetics has focused on air and CO2-based atmospheres. Capacity and capability of the NASA Ames Electric Arc Shock Tube (EAST) have been expanded in recent years and analysis of resulting data has led to several improvements in kinetic models, while simultaneously reducing uncertainties associated with radiative heat transfer predictions. First-principles calculations of fundamental kinetic, thermodynamic, and transport data, along with state-specific models for non-equilibrium flow regimes, have also yielded new insights and have the potential to vastly improve model fidelity. Aerosciences is a very broad area of interest in entry systems, yet a number of important challenges are being addressed: Coupled fluid-structure simulations of parachute inflation and dynamics; Experimental and computational studies of vehicle dynamics; Multi-phase flow with dust particles to simulate entry environments at Mars during dust storms; Studies of roughness-induced heating augmentation relevant to tiled and woven thermal protection systems; and Advanced numerical methods to optimize computational analyses for desired accuracy versus cost. Guidance and control in the context of entry systems has focused on development of methods for multi-axis control (i.e. pitch and yaw, rather than bank angle alone) of spacecraft during entry and descent. With precision landing requirements driven by Mars human exploration goals, recent efforts have yielded 6-DOF models of multi-axis control with propulsive descent of both inflatable and rigid ellipsled-like architectures.

Barnhardt, Michael D.↗
NASA NTRS2021

Recent Advancements in Modeling and Simulation of Entry Systems at NASA

This paper describes recent development of modeling and simulation technologies for entry systems in support of NASA’s exploration missions. Mission-tailored research and development in modeling of entry systems occurs across the Agency (e.g., within the Orion and Mars 2020 Programs), however the aim of this paper is to discuss the broad, cross-mission research conducted by NASA’s Entry Systems Modeling (ESM) Project, which serves as the Agency’s only concerted effort toward advancing entry systems across a range of technical disciplines. Technology development in ESM is organized and prioritized from a system-level perspective, resulting in four broad technical areas of investment: (1) Predictive material modeling, (2) Shock layer kinetics and radiation, (3) Computational and experimental aerosciences, and (4) Guidance, navigation, and control. Investments in thermal protection material modeling are geared toward high-fidelity, predictive models capable of handling complex structures, with an eye toward optimizing design performance and quantifying thermal protection system reliability. New computational tools have been developed to characterize material properties and behavior at the microstructural level, and experimental techniques (molecular beam scattering, micro-computed tomography, among others) have been developed to measure material kinetics, morphology, and other parameters needed to inform and validate detailed simulations. Advancements have also been made in macrostructural simulation capability to enable 3-D system-scale calculations of material response with complex topological features, including differential recession of tile gaps. Research and development in the area of shock layer kinetics has focused on air and CO2-based atmospheres. Capacity and capability of the NASA Ames Electric Arc Shock Tube (EAST) have been expanded in recent years and analysis of resulting data has led to several improvements in kinetic models, while simultaneously reducing uncertainties associated with radiative heat transfer predictions. First-principles calculations of fundamental kinetic, thermodynamic, and transport data, along with state-specificmodels for non-equilibrium flow regimes, have also yielded new insights and have the potential to vastly improve model fidelity. Aerosciences is a very broad area of interest in entry systems, yet a number of important challenges are being addressed: Coupled fluid-structure simulations of parachute inflation and dynamics; Experimental and computational studies of vehicle dynamics; Multi-phase flow with dust particles to simulate entry environments at Mars during dust storms; Studies of roughness-induced heating augmentation relevant to tiled and woven thermal protection systems; and Advanced numerical methods to optimize computational analyses for desired accuracy versus cost. Guidance and control in the context of entry systems has focused on development of methods for multi-axis control (i.e. pitch and yaw, rather than bank angle alone) of spacecraft during entry and descent. With precision landing requirements driven by Mars human exploration goals, recent efforts have yielded 6-DOF models of multi-axis control with propulsive descent of both inflatable and rigid ellipsled-like architectures. Results for both configurations have demonstrated the ability to land within the 50-meter precision requirement demanded by Mars human exploration missions, while also reducing propellant requirements by enabling more efficient control through entry and descent. Ongoing research in GN&C is developing mechanical specifications for the systems and establishing engineering feasibility.

aerothermodynamics↗
DOE OSTI2024

Arbitrary Order Virtual Element Methods for High‐Order Phase‐Field Modeling of Dynamic Fracture

ABSTRACT Accurate modeling of fracture nucleation and propagation in brittle and ductile materials subjected to dynamic loading is important in predicting material damage and failure under extreme conditions. Phase‐field fracture models have garnered a lot of attention in recent years due to their success in representing damage and fracture processes in a wide class of materials and under a variety of loading conditions. Second‐order phase‐field fracture models are by far the most popular among researchers (and increasingly, among practitioners), but fourth‐order models have started to gain broader acceptance since their more recent introduction. The exact solution corresponding to these high‐order phase‐field fracture models has higher regularity. Thus, numerical solutions of the model equations can achieve improved accuracy and higher spatial convergence rates. In this work, we develop a virtual element framework for the high‐order phase‐field model of dynamic fracture. The virtual element method (VEM) can be regarded as a generalization of the classical finite element method. In addition to many other desirable characteristics, the VEM allows computing on polytopal meshes. Here, we use ‐conforming virtual elements and the generalized‐ time integration method for the momentum balance equation, and adopt ‐conforming virtual elements for the high‐order phase‐field equation. We verify our virtual element framework using classical quasi‐static benchmark problems and demonstrate its capabilities with the aid of numerical simulations of dynamic fracture in brittle materials.

42 ENGINEERING↗
DOE OSTI2021

First-principles calculation of ballistic current from electron-hole interaction

The bulk photovoltaic effect (BPVE) has attracted increasing interest due to its potential to overcome the efficiency limit of traditional photovoltaics, and much effort has been devoted to understanding its underlying physics. However, previous work has shown that theoretical models of the shift current and the phonon-assisted ballistic current in real materials do not fully account for the experimental BPVE photocurrent, so other mechanisms should be investigated in order to obtain a complete picture of BPVE. As such, in this paper, we demonstrate two approaches that enable the ab initio calculation of the ballistic current originating from the electron-hole interaction in semiconductors. Using BaTiO 3 and monolayer MoS 2 as two examples, we show clearly that for them the asymmetric scattering from an electron-hole interaction is less appreciable than that from an electron-phonon interaction, indicating more scattering processes need to be included to further improve the BPVE theory. Moreover, we provide a first-principles approach for material prediction and design in order to search for materials with a larger ballistic current due to electron-hole interactions.

14 SOLAR ENERGY↗
NASA NTRS1972

A new criterion for predicting rolling-element fatigue lives of through-hardened steels

A carbide factor was derived based upon a statistical analysis which related rolling-element fatigue life to the total number of residual carbide particles per unit area, median residual carbide size, and percent residual carbide area. An equation was experimentally determined which predicts material hardness as a function of temperature. The limiting temperatures of all of the materials studied were dependent on initial room temperature hardness and tempering temperature. An equation was derived combining the effects of material hardness, carbide factor, and bearing temperature to predict rolling-element bearing life.

Chevalier, J. L.↗
NASA NTRS1972

A new criterion for predicting rolling-element fatigue lives of through-hardened steels.

A carbide factor was derived based upon a statistical analysis which related rolling-element fatigue life to the total number of residual carbide particles per unit area, median residual carbide size, and percent residual carbide area. An equation was empirically determined which predicts material hardness as a function of temperature. The limiting temperatures of all of the materials studied were dependent on initial room temperature hardness and tempering temperature. An equation was derived combining the effects of material hardness, carbide factor, and bearing temperature to predict rolling-element bearing life.

Chevalier, J. L.↗
NASA NTRS1988

Materials selection for long life in LEO: A critical evaluation of atomic oxygen testing with thermal atom systems

The use of thermal atom test methods as a materials selection and screening technique for low-Earth orbit (LEO) spacecraft is critically evaluated. The chemistry and physics of thermal atom environments are compared with the LEO environment. The relative reactivities of a number of materials determined to be in thermal atom environments are compared to those observed in LEO and in high quality LEO simulations. Reaction efficiencies measured in a new type of thermal atom apparatus are one-hundredth to one-thousandth those observed in LEO, and many materials showing nearly identical reactivities in LEO show relative reactivities differing by as much as a factor of 8 in thermal atom systems. A simple phenomenological kinetic model for the reaction of oxygen atoms with organic materials can be used to explain the differences in reactivity in different environments. Certain specific thermal test environments can be used as reliable materials screening tools. Using thermal atom methods to predict material lifetime in LEO requires direct calibration of the method against LEO data or high quality simulation data for each material.

Koontz, S. L.↗
NASA NTRS2018

Multi-Scale Modeling of Low-Density Carbon-Phenolic Ablators

Protecting a spacecraft during atmospheric entry is one of highest risk factors that needs to be mitigated during design of a space exploration mission. At entry speeds from space, air turns into high-temperature plasma, and spacecraft Thermal Protection Systems (TPS) are needed to protect the vehicle payload. Modern successful material architectures of spacecraft shields use a porous carbon fiber substrate impregnated with phenolic as an ablator material. In the lecture, efforts to build a Predictive Material Modeling framework for porous ablators from micro-scale to macro-scale will be presented. Several numerical methods and techniques will be summarized that use voxelized images to compute geometrical properties of the porous substrate. These computed properties include porosity, specific surface area and tortuosity that are otherwise indirectly measured through experimental techniques. Direct simulation Monte Carlo (DSMC), a particle-based method for approximating the Boltzmann equation, is used to compute the permeability coefficient of the porous substrate based on its digitized representation. The method computes the flow within the microstructure, where the size of the pores may approach the mean-free-path of the flow. Finally, a high-fidelity model implemented in PATO (Porous-material Analysis Toolbox) is discussed, and some examples of ablative material response are presented, including for the first time 3D simulations of the full tiled heat shield for the Mars Science Laboratory (MSL) capsule.

Ablators↗
NASA NTRS2002

Initial Mechanical Testing of Superalloy Lattice Block Structures Conducted

The first mechanical tests of superalloy lattice block structures produced promising results for this exciting new lightweight material system. The testing was performed in-house at NASA Glenn Research Center's Structural Benchmark Test Facility, where small subelement-sized compression and beam specimens were loaded to observe elastic and plastic behavior, component strength levels, and fatigue resistance for hundreds of thousands of load cycles. Current lattice block construction produces a flat panel composed of thin ligaments arranged in a three-dimensional triangulated trusslike structure. Investment casting of lattice block panels has been developed and greatly expands opportunities for using this unique architecture in today's high-performance structures. In addition, advances made in NASA's Ultra-Efficient Engine Technology Program have extended the lattice block concept to superalloy materials. After a series of casting iterations, the nickel-based superalloy Inconel 718 (IN 718, Inco Alloys International, Inc., Huntington, WV) was successfully cast into lattice block panels; this combination offers light weight combined with high strength, high stiffness, and elevated-temperature durability. For tests to evaluate casting quality and configuration merit, small structural compression and bend test specimens were machined from the 5- by 12- by 0.5-in. panels. Linear elastic finite element analyses were completed for several specimen layouts to predict material stresses and deflections under proposed test conditions. The structural specimens were then subjected to room-temperature static and cyclic loads in Glenn's Life Prediction Branch's material test machine. Surprisingly, the test results exceeded analytical predictions: plastic strains greater than 5 percent were obtained, and fatigue lives did not depreciate relative to the base material. These assets were due to the formation of plastic hinges and the redundancies inherent in lattice block construction, which were not considered in the simplified computer models. The fatigue testing proved the value of redundancies since specimen strength was maintained even after the fracture of one or two ligaments. This ongoing test program is planned to continue through high-temperature testing. Also scheduled for testing are IN 718 lattice block panels with integral face sheets, as well as specimens cast from a higher temperature alloy. The initial testing suggests the value of this technology for large panels under low and moderate pressure loadings and for high-risk, damage-tolerant structures. Potential aeropropulsion uses for lattice blocks include turbine-engine actuated panels, exhaust nozzle flaps, and side panel structures.

Krause, David L.↗
DOE OSTI2020

The Future of LANSCE [Slides]

LANSCE is a NNSA Center for Materials and Nuclear Research. An aging stockpile presents unique challenges in materials and nuclear science. The grand challenge of a predictive materials capability includes design to manufacture and born certified. This requires capability to study manufacture to structure relationships and capability to study structure to performance relationships. LANSCE has the capabilities needed for this mission. We leverage our capability to provide broader benefit to the Nation including production of medical isotopes, industrial irradiation facility for electronics certification, and fundamental materials and physics research. The LANSCE linear accelerator is nearly 50 years old. The severity of maintenance issues is increasing. We must reinvest in LANSCE to ensure mission delivery into the future. We must develop new capability to be responsive to changing mission needs. Ultimately this will require a Dynamic Mesoscale Materials Science Capability. Now we must develop a pathway to MaRIE that ensures continued operation of LANSCE.

43 PARTICLE ACCELERATORS↗
NASA NTRS1995

Effect of the space environment on materials flown on the EURECA/TICCE-HVI experiment

The primary benefit of accurately quantifying and characterizing the space environmental effects on materials is longer instrument and spacecraft life. Knowledge of the limits of materials allows the designer to optimize the spacecraft design so that the required life is achieved. Materials such as radiator coatings that have excellent durability result in the design of smaller radiators than a radiator coated with a lower durability coating. This may reduce the weight of the spacecraft due to a more optimum design. Another benefit of characterizing materials is the quantification of outgassing properties. Spacecraft which have ultraviolet or visible sensor payloads are susceptible to contamination by outgassed volatile materials. Materials with known outgassing characteristics can be restricted in these spacecraft. Finally, good data on material characteristics improves the ability of analytical models to predict material performance. A flight experiment was conducted on the European Space Agency's European Retrievable Carrier (EuReCa) as part of the Timeband Capture Cell Experiment (TICCE). Our main objective was to gather additional data on the dust and debris environments, with the focus on understanding growth as a function of size (mass) for hypervelocity particles 1E-06 cm and larger. In addition to enumerating particle impacts, hypervelocity particles were to be captured and returned intact. Measurements were performed post-flight to determine the flux density, diameters, and subsequent effects on various optical, thermal control and structural materials. In addition to these principal measurements, the experiment also provided a structure and sample holders for the exposure of passive material samples to the space environment, e.g., the effects of thermal cycling, atomic oxygen, etc. Preliminary results are presented, including the techniques used for intact capture of particles.

Maag, Carl R.↗
NASA NTRS2003

Thermal and Chemical Characterization of Composite Materials. MSFC Center Director's Discretionary Fund Final Report, Project No. ED36-18

The purpose of this research effort was to: (1) provide a concise and well-defined property profile of current and developing composite materials using thermal and chemical characterization techniques and (2) optimize analytical testing requirements of materials. This effort applied a diverse array of methodologies to ascertain composite material properties. Often, a single method of technique will provide useful, but nonetheless incomplete, information on material composition and/or behavior. To more completely understand and predict material properties, a broad-based analytical approach is required. By developing a database of information comprised of both thermal and chemical properties, material behavior under varying conditions may be better understood. THis is even more important in the aerospace community, where new composite materials and those in the development stage have little reference data. For example, Fourier transform infrared (FTIR) spectroscopy spectral databases available for identification of vapor phase spectra, such as those generated during experiments, generally refer to well-defined chemical compounds. Because this method renders a unique thermal decomposition spectral pattern, even larger, more diverse databases, such as those found in solid and liquid phase FTIR spectroscopy libraries, cannot be used. By combining this and other available methodologies, a database specifically for new materials and materials being developed at Marshall Space Flight Center can be generated . In addition, characterizing materials using this approach will be extremely useful in the verification of materials and identification of anomalies in NASA-wide investigations.

Stanley, D. C.↗