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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Structural insights into the broad protection against H1 influenza viruses by a computationally optimized hemagglutinin vaccine

Influenza virus poses an ongoing human health threat with pandemic potential. Due to mutations in circulating strains, formulating effective vaccines remains a challenge. The use of computationally optimized broadly reactive antigen (COBRA) hemagglutinin (HA) proteins is a promising vaccine strategy to protect against a wide range of current and future influenza viruses. Though effective in preclinical studies, the mechanistic basis driving the broad reactivity of COBRA proteins remains to be elucidated. Here, we report the crystal structure of the COBRA HA termed P1 and identify antigenic and glycosylation properties that contribute to its immunogenicity. We further report the cryo-EM structure of the P1-elicited broadly neutralizing antibody 1F8 bound to COBRA P1, revealing 1F8 to recognize an atypical receptor binding site epitope via an unexpected mode of binding.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Effects of stoichiometry and epitaxial strain on the stabilization of infinite-layer nickelates

The discovery of superconductivity in infinite-layer nickelates has sparked great interest due to their potential analogy with the unconventional cuprate superconductors. However, investigations of this system have been limited by the challenges in materials control and synthesis driven by substantial thermodynamic instability, making it difficult to reach an experimental consensus. Hence, establishing a robust synthetic route to highly crystalline infinite-layer nickelates is of paramount importance. Here, we present and discuss recent progress on the reproducible two-step synthesis of (Nd,Sr)NiO2 via the stabilization of high-quality perovskite nickelates and the subsequent topotactic transition to the infinite-layer phase. In particular, we discuss the important factors, such as cation stoichiometry and epitaxial strain, which significantly impact the crystallinity of both phases, accompanied by careful structural characterization. These results on robust synthesis can help accelerate the experimental investigation of the intrinsic physical properties of these complex strongly correlated materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Magnetic order in nanogranular iron germanium (Fe 0.53 Ge 0.47 ) films

We study the effect of strain on the magnetic properties and magnetization configurations in nanogranular Fe x Ge 1-x films (x = 0.53 ± 0.05) with and without B20 FeGe nanocrystals surrounded by an amorphous structure. Relaxed films on amorphous silicon nitride membranes reveal a disordered skyrmion phase while films near and on top of a rigid substrate favor ferromagnetism and an anisotropic hybridization of Fe d levels and spin-polarized Ge sp band states. The weakly coupled topological states emerge at room temperature and become more abundant at cryogenic temperatures without showing indications of pinning at defects or confinement to individual grains. These results demonstrate the possibility to control magnetic exchange and topological magnetism by strain and inform magnetoelasticity-mediated voltage control of topological phases in amorphous quantum materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Generation of out-of-plane ferroelectric behavior in a one-atom-thick monolayer

Ferroelectricity with out-of-plane polarization has so far been found in several two-dimensional (2D) materials, including monolayers comprising three to five planes of atoms, e.g. α-In 2 Se 3 and MoTe 2 . Here, we explore the generation of out-of-plane polarization within a one-atom-thick monolayer material, namely hexagonal boron nitride. We performed density-functional-theory calculations to explore inducing ferroelectric-like distortions through incorporation of isovalent substitutional impurities that are larger than the host atoms. This disparity in bond lengths causes a buckling of the h-BN, either up or down, which amounts to a dipole with two equivalent energies and opposing orientations. We tested several impurities to explore the magnitude of the induced dipole and the switching energy barrier for dipole inversion. The effects of strain, dipole–dipole interactions, and vertical heterostructures with graphene are further explored. Our results suggest a highly-tunable system with ground state antiferroelectricity and metastable ferroelectricity. Finally, we expect that this work will help foster new ways to include functionality in layered 2D-material-based applications.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Theory of anisotropic elastoresistivity of two-dimensional extremely strongly correlated metals

There is considerable recent interest in the phenomenon of anisotropic electroresistivity of correlated metals. Although some interesting work has been done on the iron-based superconducting systems, not much is known for the cuprate materials. Here we study the anisotropy of elastoresistivity for cuprates in the normal state. We introduce theoretical results for the effect of strain on resistivity and additionally on the optical weight and local density of states. We use the recently developed extremely strongly correlated Fermi liquid theory in two dimensions, which accounts quantitatively for the unstrained resistivities for three families of single-layer cuprates. The strained hoppings of a tight-binding model are roughly modeled analogously to strained transition metals. The strained resistivity for a two-dimensional t-t'-J model are then obtained, using the equations developed in recent work. Our quantitative predictions for these quantities have the prospect of experimental tests in the near future, for strongly correlated materials such as the hole-doped and electron-doped high-T c materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Thermodynamics of boron incorporation in BGaN

We study the thermodynamics of boron (B) incorporation into gallium nitride (GaN) using first-principles calculations. In the dilute limit, we have calculated the formation energies of different configurations of the B impurity in GaN and found that substitution on the cation site is favored over substitution on the anion site. Furthermore, under p-type conditions, interstitial boron can become the more favorable configuration and will ultimately limit the p-type conductivity. At higher B concentrations we use the generalized quasi-chemical approximation to elucidate the thermodynamic stability of boron gallium nitride (BGaN) alloys. We also investigate the effects of strain, which will be present if BGaN alloys are grown pseudomorphically on a GaN substrate.Without strain, B incorporation at typical growth conditions is limited to about 1.4% at 800 °C. Pseudomorphic strain raises the limit to 3.0% at the same temperature, close to experimentally observed levels of B incorporation.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Proof-of-Principle Design of a High-Field Overpass/Underpass Nb 3 Sn Dipole

A block coil geometry is appealing in the body of particle accelerator dipole or quadrupole magnets, but less so in the ends of conventional designs, because conductors near the midplane of the beam tube must be bent in the hard direction to cross over to the other side of the tube. In order to avoid damage to brittle conductors such as Nb 3 Sn or HTS, the bend must be very gradual, resulting in undesirably long magnet ends. An alternative design -"overpass/underpass" or "cloverleaf" - can ramp the conductor within a short length with bending only in the easy direction. Described here is a proof-of-principle design and analysis of an "overpass/underpass" coil geometry for a block coil dipole of 11 Tor more.

47 OTHER INSTRUMENTATION↗
DOE OSTI2025

A Computational Procedure for Assessing I$_{c}(\varepsilon$) in Nb$_{3}$Sn/Bi-2212 Hybrid Magnets

The critical current of superconductors is commonly measured by testing unloaded wires under an external magnetic field. While stressed by intense Lorentz forces, the existing HTS/LTS superconductors are prone to a reduction in critical current before reaching their structural mechanical limit. Here, in this work, the magnetic and mechanical analysis of the FNAL 4-layer Bi-2212/Nb$_{3}$Sn hybrid dipole magnet is reported, aimed at predicting the critical current degradation for both the superconductors during powering at 16T. All the Rutherford cables in the coils of the hybrid magnet were modeled at the strand level in Ansys APDL with the heterogeneous cable model. Utilizing this detailed geometry, it was possible to evaluate the effects of strain on the critical current degradation for both the Nb$_{3}$Sn and Bi-2212 superconductors under the intense Lorentz forces. The analysis presented in this paper integrates strain-dependent critical current laws, with parameters derived from experimental data, to simulate the hybrid magnet's performance for all possible current-powering configurations. The proposed methodology enables a detailed assessment of conductor integrity and I$_{C}(\varepsilon$) reduction in existing hybrid magnet designs, providing a versatile and rigorous framework for optimizing future high-field hybrid magnets.

D'Agliano, A. [Lawrence Berkeley National Laborato↗
DOE OSTI2025

Mechanistic Insights Into Fatigue Life Enhancement of High‐Strength Steel via Ultrasonic Impact Treatment

In this work we explore the impact of Ultrasonic Impact Treatment (UIT) on the fatigue performance of high‐strength microalloyed steel commonly used in crankshaft applications. Building on prior observations of fatigue life improvement with UIT, this work focuses on unraveling the process–structure–performance relationships underpinning these enhancements. Microstructural analysis revealed significant grain refinement in the near‐surface layers, with deformation depth increasing at higher impact energies. This led to increased surface hardness and the development of deeper compressive residual stresses, particularly in samples treated with higher impact energy. Rotating bending fatigue testing showed a substantial improvement in fatigue life for UIT‐treated samples, with the endurance limit nearly doubling compared with untreated specimens. Fractographic analysis revealed a transition in crack initiation from surface defects in untreated samples to interior regions in UIT‐treated samples, characterized by the formation of noninclusion‐induced granular bright facets (GBFs). The observed fatigue enhancement is attributed to the synergistic effects of strain hardening and compressive residual stresses, which increase the surface crack threshold and promote interior crack initiation. This study provides new mechanistic insight into UIT‐induced fatigue resistance and interior failure behavior in high‐strength steels.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mechanical Modeling and Testing of Pouch Cells under Various Loading Conditions

Understanding the mechanical behaviors of batteries is critical to improve battery safety since mechanical failure may directly lead to short-circuits. Nevertheless, mechanical modeling of batteries is challenging since a cell usually contains multiple thin layers with drastically different material properties, and they exhibit different responses under different loading conditions. In this work, we developed a mechanical model for a large-format pouch cell, where the cell is represented by thick shell elements that are not only computationally efficient but also account for different thickness and material properties of individual components. Moreover, the mechanical properties of active materials in electrodes are described by a continuous surface cap model that can capture both compaction and shear deformation modes and can include strain rate effect and damage. Furthermore, to evaluate the model capabilities, we conducted abuse tests under various loading conditions (quasi-static compression, shear and impact). It is shown that the model prediction of load-displacement relationship and failure condition agree with experimental results, which demonstrates that the developed model can capture the mechanical behaviors of a cell in different abuse events. Details of element formulation, material parameters evaluation and test setup are presented. Capabilities, limitations and future directions of model development are also discussed.

25 ENERGY STORAGE↗
DOE OSTI2024

Thickness-dependent transport in epitaxial CaIrO 3 perovskite thin films

The coexistence of strong electron–electron correlation and strong spin–orbit coupling makes CaIrO 3 a promising candidate for the exploration of emergent phenomena in thin film form. Here, we have realized epitaxial CaIrO 3 films on (La 0.18 Sr 0.82 )(Al 0.59 Ta 0.41 )O 3 single crystal substrates with excellent crystallinity and thicknesses ranging from 3 to 32 nm. Electronic properties range from semiconducting to insulating behavior as a function of decreasing thickness and correlate with increased tetragonal distortion due to substrate-imposed strain. Hall effect measurements indicate that conduction is dominated by electron-type carriers at room temperature but crosses over to transport dominated by hole-like carriers at lower temperatures. Longitudinal magnetoresistance measurements reveal both a quadratic Lorentz dependence and an additional positive component in the field dependence that cannot be explained purely by semi-classical orbital magnetoresistance effects.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Initial development of viscoplastic constitutive model of Alloy 800H in support of the use of inelastic analysis methods for ASME Section III, Division 5, Class A applications

This report describes the development of a preliminary inelastic constitutive model for the thermomechanical behavior of Alloy 800H. The objective is to develop a model suitable for incorporating into Nonmandatory Appendix Z to Section III, Division 5 of the ASME Boiler & Pressure Vessel Code, which provides guidance and reference constitutive models for the ASME design by inelastic analysis rules for Class A components. The report describes the process of collecting experimental data, developing a mathematical form for the model, and training the model against the test data. The initial version of the model captures most of the relevant material deformation mechanisms, including dynamic strain aging effects. However, further development of the model form will be required to develop a final model suitable for ASME use.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Microstructural Investigation of Precipitation Treated A709 Test Samples

This report presents the microstructural characterization using scanning transmission electron microscopy (STEM) of two creep-tested ESR1150-PT specimens, one short-term and one long-term. The results show that during creep testing, the microstructure of the A709 ESR1150-PT material continues to evolve as expected due to the synergistic effect of strain, temperature and time. Key features include dislocation forest and cell structures, precipitates on grain boundaries, precipitates randomly within grains, and precipitates associated with dislocations. In addition, the STEM study of one ESR1100-SA specimen that has been tested to rupture at a relatively low temperature (550°C) for a relatively long term (16226 h) is also presented. The results show that there is a high density of very fine nano precipitates form on dislocations.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nitrogen Vacancy Center in Diamond for the Stress and Field Sensing Applications

The nitrogen-vacancy (NV) center in a nanodiamond (ND) crystal is a promising material for quantum information processing, sensing, and computing applications. It is one of the best candidate materials for quantum sensing and metrology expected to work at elevated temperatures and pressures conditions. We computationally show the effect of strain on the defect band edges and band gaps in the NV center diamond. A low energy Hamiltonian is developed for the ±1 spin manifold at the ground state. We show the quantum sensing device is a few orders of magnitude superior in sensing than the traditional optical sensing devices. We also discuss experimental results from the optically detected magnetic resonance (ODMR) and the spin relaxometry for the field sensing applications. The presentation concludes by providing a model for free spins detection of the rare earth ions.

field sensing applications↗
DOE OSTI2020

Development of a Genome-Scale Metabolic Model of Clostridium thermocellum and Its Applications for Integration of Multi-Omics Datasets and Computational Strain Design

Solving environmental and social challenges such as climate change requires a shift from our current non-renewable manufacturing model to a sustainable bioeconomy. To lower carbon emissions in the production of fuels and chemicals, plant biomass feedstocks can replace petroleum using microorganisms as biocatalysts. The anaerobic thermophile Clostridium thermocellum is a promising bacterium for bioconversion due to its capability to efficiently degrade lignocellulosic biomass. However, the complex metabolism of C. thermocellum is not fully understood, hindering metabolic engineering to achieve high titers, rates, and yields of targeted molecules. In this study, we developed an updated genome-scale metabolic model of C. thermocellum that accounts for recent metabolic findings, has improved prediction accuracy, and is standard-conformant to ensure easy reproducibility. We illustrated two applications of the developed model. We first formulated a multi-omics integration protocol and used it to understand redox metabolism and potential bottlenecks in biofuel (e.g., ethanol) production in C. thermocellum. Second, we used the metabolic model to design modular cells for efficient production of alcohols and esters with broad applications as flavors, fragrances, solvents, and fuels. The proposed designs not only feature intuitive push-and-pull metabolic engineering strategies, but also present novel manipulations around important central metabolic branch-points. We anticipate the developed genome-scale metabolic model will provide a useful tool for system analysis of C. thermocellum metabolism to fundamentally understand its physiology and guide metabolic engineering strategies to rapidly generate modular production strains for effective biosynthesis of biofuels and biochemicals from lignocellulosic biomass.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS1966

Morphology of PET, part II

Morphology of polyethylene terephthalate studied, emphasizing morphology of glass and effect of strain induced crystallization of polymer

POLYETHYLENE TEREPHTHALATE↗
NASA NTRS1968

Surface superconductivity in tantalum.

Ta wire surface superconductivity in longitudinal magnetic field, discussing effects of strain and interstitial impurities on critical fields

Gatos, H. C.↗