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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Vacancy-engineered nodal-line semimetals

Symmetry-enforced nodal-line semimetals are immune to perturbations that preserve the underlying symmetries. This intrinsic robustness enables investigations of fundamental phenomena and applications utilizing diverse materials design techniques. The drawback of symmetry-enforced nodal-line semimetals is that the crossings of energy bands are constrained to symmetry-invariant momenta in the Brillouin zone. On the other end are accidental nodal-line semimetals whose band crossings, not being enforced by symmetry, are easily destroyed by perturbations. Some accidental nodal-line semimetals have, however, the advantage that their band crossings can occur in generic locations in the Brillouin zone, and thus can be repositioned to tailor material properties. We show that lattice engineering with periodic distributions of vacancies yields a hybrid type of nodal-line semimetals which possess symmetry-enforced nodal lines and accidental nodal lines, with the latter endowed with an enhanced robustness to perturbations. Both types of nodal lines are explained by a symmetry analysis of an effective model which captures the relevant characteristics of the proposed materials, and are verified by first-principles calculations of vacancy-engineered borophene polymorphs. Our findings offer an alternative path to relying on complicated compounds to design robust nodal-line semimetals; one can instead remove atoms from a common monoatomic material.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Bayesian optimization for chemical products and functional materials

The design of chemical-based products and functional materials is vital to modern technologies, yet remains expensive and slow. Artificial intelligence and machine learning offer new approaches to leverage data to overcome these challenges. Herein this review focuses on recent applications of Bayesian optimization (BO) to chemical products and materials including molecular design, drug discovery, molecular modeling, electrolyte design, and additive manufacturing. Numerous examples show how BO often requires an order of magnitude fewer experiments than Edisonian search. The essential equations for BO are introduced in a self-contained primer specifically written for chemical engineers and others new to the area. Finally, the review discusses four current research directions for BO and their relevance to product and materials design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Reinforcement learning in discrete action space applied to inverse defect design

Abstract Reinforcement learning (RL) algorithms that include Monte Carlo Tree Search (MCTS) have found tremendous success in computer games such as Go, Shiga and Chess. Such learning algorithms have demonstrated super-human capabilities in navigating through an exhaustive discrete action search space. Motivated by their success in computer games, we demonstrate that RL can be applied to inverse materials design problems. We deploy RL for a representative case of the optimal atomic scale inverse design of extended defects via rearrangement of chalcogen (e.g. S) vacancies in 2D transition metal dichalcogenides (e.g. MoS 2 ). These defect rearrangements and their dynamics are important from the perspective of tunable phase transition in 2D materials i.e. 2H (semi-conducting) to 1T (metallic) in MoS 2 . We demonstrate the ability of MCTS interfaced with a reactive molecular dynamics simulator to efficiently sample the defect phase space and perform inverse design—starting from randomly distributed S vacancies, the optimal defect rearrangement of defects corresponds a line defect of S vacancies. We compare MCTS performance with evolutionary optimization i.e. genetic algorithms and show that MCTS converges to a better optimal solution (lower objective) and in fewer evaluations compared to GA. We also comprehensively evaluate and discuss the effect of MCTS hyperparameters on the convergence to solution. Overall, our study demonstrates the effectives of using RL approaches that operate in discrete action space for inverse defect design problems.

42 ENGINEERING↗
DOE OSTI2024

Multiscale modeling-enabled design of multifunctional composites

This study aims to create a comprehensive model that considers multiple scales and physics for predicting the electromechanical behavior of fiber-reinforced composites enhanced with barium titanate (BaTiO3). In our earlier work, we have demonstrated that depositing BaTiO3 microparticles of 200-nm-diameter, on fiber surfaces during fiber-reinforced composite fabrication enhances mechanical strength, passive self-sensing, and energy harvesting properties. The key is to carefully control the microparticle concentration to prevent agglomeration. Since the particles are micron-sized, understanding how agglomeration affects the composites' electromechanical properties is crucial for guiding such multifunctional materials’ design. This study introduces a micromechanics-based approach to explore the impact of microparticle dispersion on the bulk composites' electromechanical properties. Insights gained from this investigation are applied in experiments, enabling accurate predictions of mechanical and self-sensing responses in BaTiO3-enhanced fiber-reinforced composites. Micro-level findings from this computational approach can be integrated into larger continuum models to comprehensively capture the electromechanical behavior of the composite structures at bulk scale. The proposed model is validated by comparing predictions with experimental results, accounting for the nonlinear mechanical and electromechanical behaviors of constituent materials. Consequently, this computational model serves as a digital platform for efficiently designing multifunctional composites.

Gupta, Sumit↗
DOE OSTI2022

The nanocaterpillar's random walk: diffusion with ligand–receptor contacts

Particles with ligand–receptor contacts bind and unbind fluctuating “legs” to surfaces, whose fluctuations cause the particle to diffuse. Quantifying the diffusion of such “nanoscale caterpillars” is a challenge, since binding events often occur on very short time and length scales. Here, in this work, we derive an analytical formula, validated by simulations, for the long time translational diffusion coefficient of an overdamped nanocaterpillar, under a range of modeling assumptions. We demonstrate that the effective diffusion coefficient, which depends on the microscopic parameters governing the legs, can be orders of magnitude smaller than the background diffusion coefficient. Furthermore it varies rapidly with temperature, and reproduces the striking variations seen in existing data and our own measurements of the diffusion of DNA-coated colloids. Our model gives insight into the mechanism of motion, and allows us to ask: when does a nanocaterpillar prefer to move by sliding, where one leg is always linked to the surface, and when does it prefer to move by hopping, which requires all legs to unbind simultaneously? We compare a range of systems (viruses, molecular motors, white blood cells, protein cargos in the nuclear pore complex, bacteria such as Escherichia coli, and DNA-coated colloids) and present guidelines to control the mode of motion for materials design.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Can a deep-learning model make fast predictions of vacancy formation in diverse materials?

The presence of point defects, such as vacancies, plays an important role in materials design. Here, we explore the extrapolative power of a graph neural network (GNN) to predict vacancy formation energies. We show that a model trained only on perfect materials can also be used to predict vacancy formation energies (E vac ) of defect structures without the need for additional training data. Such GNN-based predictions are considerably faster than density functional theory (DFT) calculations and show potential as a quick pre-screening tool for defect systems. To test this strategy, we developed a DFT dataset of 530 E vac consisting of 3D elemental solids, alloys, oxides, semiconductors, and 2D monolayer materials. We analyzed and discussed the applicability of such direct and fast predictions. We applied the model to predict 192 494 E vac for 55 723 materials in the JARVIS-DFT database. Our work demonstrates how a GNN-model performs on unseen data.

2D materials↗
DOE OSTI2021

Phonon-Assisted Ballistic Current from First-Principles Calculations

The bulk photovoltaic effect (BPVE) refers to current generation due to illumination by light in a homogeneous bulk material lacking inversion symmetry. In addition to the intensively studied shift current, the ballistic current, which originates from asymmetric carrier generation due to scattering processes, also constitutes an important contribution to the overall kinetic model of the BPVE. In this Letter, we use a perturbative approach to derive a formula for the ballistic current resulting from the intrinsic electron-phonon scattering in a form amenable to first-principles calculation. We then implement the theory and calculate the ballistic current of the prototypical BPVE material BaTiO 3 using quantum-mechanical density functional theory. The magnitude of the ballistic current is comparable to that of the shift current, and the total spectrum (shift plus ballistic) agrees well with the experimentally measured photocurrents. Furthermore, we show that the ballistic current is sensitive to structural change, which could benefit future photovoltaic materials design.

14 SOLAR ENERGY↗
DOE OSTI2020

Mirostructure Characterization of Friction Consolidated Copper-Nickel using a Machine Learning Approach: Developing Process to Microstructure Associations

Friction consolidation (FC) is a solid phase processing approach where discrete material forms such as powders, chips, nuggets, etc. are densified via shear deformation. The precursors are placed in a billet container and brought in contact with a rotating tool that applying the desirable amount of normal force. Under the combined action of the rotation and normal pressure, the discrete precursor is consolidated through porosity reduction and shear deformation. FC is increasingly being studied as an attractive approach to manufacturing fully dense parts from powder forms owing to its ability to mix, alloy and consolidate difficult-to-process precursors in minimal number of process steps. Material consolidation and deformation in shear consolidation processes have been studied extensively previously for different material combinations previously. However, despite the extensive research in this area, understanding of the mechanistic processes in pore consolidation, deformation-induced mixing and material solubility during FC is still evolving. Material development using solid phase processing approaches such as FC is often performed based on research experience/education, which can be biased. Conventional analysis and simulation tools in this area tend to be successful only when material thermodynamic pathways and microstructural evolution sequences resulting from processing are clearly defined or known. They are not as effective for emerging advanced manufacturing technologies where material evolution pathways are not well established. The ability to predict optimal process parameters based on material chemistry and bulk properties is essential to accelerate materials design and processing, as are an understanding of the relevant structure-processing-property relationships. These structure-processing-property-performance relationships are at the core of materials science research. Microstructure characterization provides the link to these four core areas, often through visualizing material microstructure using imaging techniques. However, linking microstructure image data (i.e., micrographs) to variables of interest (e.g., processing parameters, material chemistry) in a reproducible, generalizable, and quantitative manner is a significant challenge. Typically, quantitatively linking image data to processing history relies on significant domain knowledge and manual or subject matter expert (SME)-heuristic based image analysis. Such an approach to image analysis has the potential to be biased, inefficient, and difficult to replicate.

36 MATERIALS SCIENCE↗
NASA NTRS1981

Thermal expansion properties of composite materials

Thermal expansion data for several composite materials, including generic epoxy resins, various graphite, boron, and glass fibers, and unidirectional and woven fabric composites in an epoxy matrix, were compiled. A discussion of the design, material, environmental, and fabrication properties affecting thermal expansion behavior is presented. Test methods and their accuracy are discussed. Analytical approaches to predict laminate coefficients of thermal expansion (CTE) based on lamination theory and micromechanics are also included. A discussion is included of methods of tuning a laminate to obtain a near-zero CTE for space applications.

Johnson, R. R.↗
DOE OSTI2021

Programmable Matter: The Nanoparticle Atom and DNA Bond

Colloidal crystal engineering with DNA has led to significant advances in bottom-up materials synthesis and a new way of thinking about fundamental concepts in chemistry. Here, programmable atom equivalents (PAEs), comprised of nanoparticles (the “atoms”) functionalized with DNA (the “bonding elements”), are assembled through DNA hybridization into crystalline lattices. Unlike atomic systems, the “atom” (e.g., the nanoparticle shape, size, and composition) and the “bond” (e.g., the DNA length and sequence) can be tuned independently, yielding designer materials with unique catalytic, optical, and biological properties. Here in this review, nearly three decades of work that have contributed to the evolution of this class of programmable matter is chronicled, starting from the earliest examples based on gold-core PAEs, and then delineating how advances in synthetic capabilities, DNA design, and fundamental understanding of PAE-PAE interactions have led to new classes of functional materials that, in several cases, have no natural equivalent.

36 MATERIALS SCIENCE↗
NASA NTRS1992

Advanced Turbine Technology Applications Project (ATTAP)

ATTAP activities during the past year included test-bed engine design and development, ceramic component design, materials and component characterization, ceramic component process development and fabrication, ceramic component rig testing, and test-bed engine fabrication and testing. Significant technical challenges remain, but all areas exhibited progress. Test-bed engine design and development included engine mechanical design, combustion system design, alternate aerodynamic designs of gasifier scrolls, and engine system integration aimed at upgrading the AGT-5 from a 1038 C (1900 F) metal engine to a durable 1372 C (2500 F) structural ceramic component test-bed engine. ATTAP-defined ceramic and associated ceramic/metal component design activities completed include the ceramic gasifier turbine static structure, the ceramic gasifier turbine rotor, ceramic combustors, the ceramic regenerator disk, the ceramic power turbine rotors, and the ceramic/metal power turbine static structure. The material and component characterization efforts included the testing and evaluation of seven candidate materials and three development components. Ceramic component process development and fabrication proceeded for the gasifier turbine rotor, gasifier turbine scroll, gasifier turbine vanes and vane platform, extruded regenerator disks, and thermal insulation. Component rig activities included the development of both rigs and the necessary test procedures, and conduct of rig testing of the ceramic components and assemblies. Test-bed engine fabrication, testing, and development supported improvements in ceramic component technology that permit the achievement of both program performance and durability goals. Total test time in 1991 amounted to 847 hours, of which 128 hours were engine testing, and 719 were hot rig testing.

Source record↗
DOE OSTI2024

Coherent-Precipitation-Stabilized Phase Formation in Over-Stoichiometric Rocksalt-Type Li Superionic Conductors

Rationalizing synthetic pathways is crucial for material design and property optimization, especially for polymorphic and metastable phases. Over-stoichiometric rocksalt (ORX) compounds, characterized by their face-sharing configurations, are a promising group of materials with unique properties; however, their development is significantly hindered by challenges in synthesizability. Here, taking the recently identified Li superionic conductor, over-stoichiometric rocksalt Li–In–Sn–O (o-LISO) material as a prototypical ORX compound, the mechanisms of phase formation are systematically investigated. It is revealed that the spinel-like phase with unconventional stoichiometry forms as coherent precipitate from the high-temperature-stabilized cation-disordered rocksalt phase upon fast cooling. This process prevents direct phase decomposition and kinetically locks the system in a metastable state with the desired face-sharing Li configurations. This insight enables us to enhance the ionic conductivity of o-LISO to be >1 mS cm -1 at room temperature through low-temperature post-annealing. This work offers insights into the synthesis of ORX materials and highlights important opportunities in this new class of materials.

36 MATERIALS SCIENCE↗
NASA NTRS1976

A prototype carbon dioxide and humidity control system for Shuttle mission extension capability

This paper describes an advanced regenerable carbon dioxide (CO2) and humidity control system being developed for the NASA Johnson Space Center. The system offers substantial weight advantages in comparison with the baseline Shuttle Orbiter expendable, lithium hydroxide CO2 removal system for extended missions beyond the nominal design of 4 men for 7 days. The regenerable system offers a potential weight savings of 431 kg for a 7-man 30-day mission. A regenerable sorbent material designated as HS-C coadsorbs CO2 and water vapor from the cabin atmosphere and desorbs the CO2 and H2O vapor overboard when exposed to the space vacuum. In addition to a comparison of the regenerable system with the baseline Shuttle expendable system, HS-C mission simulation test results and the flight prototype regenerable system currently being fabricated are presented. The paper shows the integration of the system into the Shuttle Orbiter vehicle; exclusive of cryogenic fuel-cell power expendables, the available packaging envelope is sufficient to stow all expendables necessary for HS-C operation on 30-day extended missions.

Cusick, R. J.↗
NASA NTRS2015

NASA's Space Launch System Program Update

Hardware and software for the world's most powerful launch vehicle for exploration is being welded, assembled, and tested today in high bays, clean rooms and test stands across the United States. NASA's Space Launch System (SLS) continued to make significant progress in 2014 with more planned for 2015, including firing tests of both main propulsion elements and the program Critical Design Review (CDR). Developed with the goals of safety, affordability, and sustainability, SLS will still deliver unmatched capability for human and robotic exploration. The initial Block 1 configuration will deliver more than 70 metric tons of payload to low Earth orbit (LEO). The evolved Block 2 design will deliver some 130 metric tons to LEO. Both designs offer enormous opportunity and flexibility for larger payloads, simplifying payload design as well as ground and on-orbit operations, shortening interplanetary transit times, and decreasing overall mission risk. Over the past year, every vehicle element has manufactured or tested hardware. An RS-25 liquid propellant engine was hotfire-tested at NASA's Stennis Space Center, Miss. for the first time since 2009 exercising and validating the new engine controller, the renovated A-1 test stand, and the test teams. Four RS-25s will power the SLS core stage. A qualification five-segment solid rocket motor incorporating several design, material, and process changes was scheduled to be test-fired in March at the prime contractor's facility in Utah. The booster also successfully completed its Critical Design Review (CDR) validating the planned design. All six major manufacturing tools for the core stage are in place at the Michoud Assembly Facility in Louisiana, and have been used to build numerous pieces of confidence, qualification, and even flight hardware, including barrel sections, domes and rings used to assemble the world's largest rocket stage. SLS Systems Engineering accomplished several key tasks including vehicle avionics software and hardware build and testing, scale model acoustic and base heating tests. Construction of the Interim Cryogenic Propulsion Stage (ICPS) began. Advanced development provided a look into the future of SLS. Shell buckling knockdown factor testing refined decades-old design margins that added thousands of pounds to rocket payloads. Adaptive manufacturing and structured light scanning development promised to cut the cost and time associated with manufacturing and testing. This paper will provide an overview of the progress made over the past year and provide a glimpse of 2015 milestones and beyond on the way to the first launch in 2018.

May, Todd↗
NASA NTRS2015

NASA's Space Launch System Program Update

Hardware and software for the world's most powerful launch vehicle for exploration is being welded, assembled, and tested today in high bays, clean rooms and test stands across the United States. NASA's Space Launch System (SLS) continued to make significant progress in 2014 with more planned for 2015, including firing tests of both main propulsion elements and the program Critical Design Review (CDR). Developed with the goals of safety, affordability, and sustainability, SLS will still deliver unmatched capability for human and robotic exploration. The initial Block 1 configuration will deliver more than 70 metric tons of payload to low Earth orbit (LEO). The evolved Block 2 design will deliver some 130 metric tons to LEO. Both designs offer enormous opportunity and flexibility for larger payloads, simplifying payload design as well as ground and on-orbit operations, shortening interplanetary transit times, and decreasing overall mission risk. Over the past year, every vehicle element has manufactured or tested hardware. An RS-25 liquid propellant engine was hotfire-tested at NASA's Stennis Space Center, Miss. for the first time since 2009 exercising and validating the new engine controller, the renovated A-1 test stand, and the test teams. Four RS-25s will power the SLS core stage. A qualification five-segment solid rocket motor incorporating several design, material, and process changes was scheduled to be test-fired in March at the prime contractor's facility in Utah. The booster also successfully completed its Critical Design Review (CDR) validating the planned design. All six major manufacturing tools for the core stage are in place at the Michoud Assembly Facility in Louisiana, and have been used to build numerous pieces of confidence, qualification, and even flight hardware, including barrel sections, domes and rings used to assemble the world's largest rocket stage. SLS Systems Engineering accomplished several key tasks including vehicle avionics software and hardware build and testing, scale model acoustic and base heating tests. Construction of the Interim Cryogenic Propulsion Stage (ICPS) began. Advanced development provided a look into the future of SLS. Shell buckling knockdown factor testing refined decades-old design margins that added thousands of pounds to rocket payloads. Adaptive manufacturing and structured light scanning development promised to cut the cost and time associated with manufacturing and testing. This paper will provide an overview of the progress made over the past year and provide a glimpse of 2015 milestones and beyond on the way to the first launch in 2018.

May, Todd↗
DOE OSTI2023

Carbon Additive Manufacturing with a Near-Replica “Green-to-Brown” Transformation

Nanocomposites containing nanoscale materials offer exciting opportunities to encode nanoscale features into macroscale dimensions, which produces unprecedented impact in material design and application. However, conventional methods cannot process nanocomposites with a high particle loading, as well as nanocomposites with the ability to be tailored at multiple scales. A composite architected mesoscale process strategy that brings particle loading nanoscale materials combined with multiscale features including nanoscale manipulation, mesoscale architecture, and macroscale formation to create spatially programmed nanocomposites with high particle loading and multiscale tailorability is reported. The process features a low-shrinking (<10%) “green-to-brown” transformation, making a near-geometric replica of the 3D design to produce a “brown” part with full nanomaterials to allow further matrix infill. Here, this demonstration includes additively manufactured carbon nanocomposites containing carbon nanotubes (CNTs) and thermoset epoxy, leading to multiscale CNTs tailorability, performance improvement, and 3D complex geometry feasibility. The process can produce nanomaterial-assembled architectures with 3D geometry and multiscale features and can incorporate a wide range of matrix materials, such as polymers, metals, and ceramics, to fabricate nanocomposites for new device structures and applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A -type antiferromagnetic order in the Zintl-phase insulator EuZn 2 P 2

Zintl phases, containing strongly covalently bonded frameworks with separate ionically bonded ions, have emerged as a critical materials family in which to couple magnetism and strong spin-orbit coupling to drive diverse topological phases of matter. Here we report the single-crystal synthesis, magnetic, thermodynamic, transport, and theoretical properties of the Zintl compound EuZn 2 P 2 that crystallizes in the anti-La 2 O 3 (CaAl 2 Si 2 ) P-3m1 structure, containing triangular layers of Eu 2+ ions. In-plane resistivity measurements reveal insulating behavior with an estimated activation energy of E g = 0.11eV. Specific heat and magnetization measurements indicate antiferromagnetic ordering at T N = 23K. Curie-Weiss analysis of in-plane and out of plane magnetic susceptibility from T = 150 to 300 K yields p eff = 8.61 for μ 0 H⊥c and p eff = 7.74 for μ 0 H//c, close to the expected values for the 4f 7 J = S = 7/2 Eu 2+ ion and indicative of weak anisotropy. Below T N , a significant anisotropy of χ ⊥ /χ // ≈ 2.3 develops, consistent with A-type magnetic order as observed in isostructural analogs and as predicted by the density functional theory calculations reported herein. The positive Weiss temperatures of θ W =19.2K for μ 0 H⊥c and θ W =41.9K for μ 0 H//c show a similar anisotropy and suggest competing ferromagnetic and antiferromagnetic interactions. Comparing Eu magnetic ordering temperatures across trigonal EuM 2 X 2 (M= divalent metal, X= pnictide) shows that EuZn 2 P 2 exhibits the highest ordering temperature, with variations in T N correlating with changes in expected dipolar interaction strengths within and between layers and independent of the magnitude of electrical conductivity. These results provide experimental validation of the crystochemical intuition that the cation Eu 2+ layers and the anionic (M 2 X 2 ) 2– framework can be treated as electronically distinct subunits, enabling further predictive materials design.

36 MATERIALS SCIENCE↗