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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Grain Boundary Plane Measurement Using Transmission Electron Microscopy Automated Crystallographic Orientation Mapping for Atom Probe Tomography Specimens

Abstract Grain boundaries are critical in determining the properties of materials, including mechanical stability, conductivity, and corrosion resistance. The specific properties of materials depend not only on the misorientation of the crystals, the three most commonly characterized parameters, but also on the angle of the grain boundary plane between the two crystals, the final two parameters in the five-parameter macroscopic description of the grain boundary. The method presented here allows for the direct measurement of all five parameters of the grain boundary in a transmission electron microscopy specimen of various morphologies. This is especially applicable to atom probe specimens, where only a single-tilt axis is generally available, allowing the crystallographic description to be matched to the detailed chemical data available in the atom probe tomography. This method provides a platform for efficient grain boundary analysis in unique samples, saving operator time and allowing for ease of acquisition and interpretation in comparison with traditional electron diffraction methods.

Materials Science↗
DOE OSTI2025

Topology-Dependent Polymer Stretching and Scission in Solution at Extreme Shear Rates

There has been significant interest in the engineering of polymer topology to control rheology and mechanical stability in dilute solutions for applications involving extreme shear rate flows. However, methods to experimentally probe properties at relevant shear rates (≈ 10 4 –10 6 s –1 ) have remained ex situ, obscuring access to measures of polymer deformation and rheology that would otherwise provide mechanistic insight into the topology-dependent properties that control their behavior in extreme shear flows. In this study, we used novel in situ small angle neutron scattering measurements in a capillary rheometer (capillary rheo-SANS) to simultaneously measure solution viscosities and polymer deformations in high shear on a series of chemically homologous topology-defined polymers including linear, randomly branched, and star-shaped molecules. We demonstrate that differences in the onset of chain stretching and shear thinning of these polymers in dilute solution are controlled primarily by differences in their molecular relaxation time. These differences correlate with differences in chain scission inferred from ex situ measurements at more extreme shear rates. Together, the results demonstrate a direct coupling between chain deformation and scission, and suggest that the dominant effect of branching as a means to impart resilience against mechanical degradation is through differences in relaxation dynamics due to branching. We anticipate that these results will provide key insights to engineer topology-controlled polymers for rheological modification, mechanical stability, and controlled mechano-chemistry.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2024

Unveiling and Mapping Polymorphs in Fluorite Y2TiO5 Using 4D-STEM and Unsupervised Machine Learning

Y2TiO5 belongs to the Ln2TiO5 (Ln = lanthanide or Y) family of ceramic materials and exhibits a range of desirable material properties such as radiation tolerance, frustrated magnetism, and large dielectric constant. However, understanding the complex crystal structure of Y2TiO5 remains elusive, given that Y2TiO5 can adopt multiple polymorphs such as cubic, orthorhombic, and hexagonal phases within the lattice. In this work, we report a detailed structural analysis of Y2TiO5 using four-dimensional scanning transmission electron microscopy coupled with unsupervised machine learning. The pyrochlore nanodomains, characterized by the ordered arrangement of yttrium cations on the A site of their A2BO5 structure, are present within the matrix of a predominantly fluorite-structured Y2TiO5 along with a third polymorph, the hexagonal phase. The pyrochlore phase is found to form 2 nm boundary regions around hexagonal phase stacking faults, highlighting the potential influence of the hexagonal phase on the occurrence and distribution of the pyrochlore phase. Lastly, we identify a unique pyrochlore phase with asymmetric arrangement of cation ordering along a single planar direction. Our findings provide invaluable insights into the possible mechanisms stabilizing pyrochlore nanodomains within the fluorite lattice of Y2TiO5.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Polycation ionic liquid tailored PEO-based solid polymer electrolytes for high temperature lithium metal batteries

Poly(ethylene oxide) (PEO)-based polymer electrolytes are promising candidates for solid-state electrolytes in safer, next generation lithium metal batteries. Despite their benefits however, PEO-based electrolyte exhibits highly crystalline ethylene oxide chains that provide poor ionic conductivity and, thus severely limit its practical application. Here, we report the use of hydroxypropyl trimethylammonium bis(trifluoromethane) sulfonimide chitosan salt (HACC-TFSI), which is an amorphous poly(ionic liquid) based biomass chitosan derivative, as a modifier for PEO-based solid polymer electrolytes (SPEs) to address these deficiencies. Hybrid SPEs with HACC-TFSI display enlarged amorphous regions with enhanced ionic conductivity. Interactions between quaternary ammonium cations and TFSI-anions in hybrid SPEs are also found to promote dissociation between Li + and TFSI - , which further increases ionic mobility. Moreover, the electrochemical stability, mechanical strength, and thermal stability of hybrid SPEs are collectively superior to blank SPEs without HACC-TFSI. LiFePO 4 /SPEs/Li full-cells assembled using 10wt% HACC-TFSI in PEO (10%HACC-TFSI/SPEs) electrolyte provide a capacity of 161.3 mAh g -1 and operate with excellent cycle performances at 0.2 C and 60 C. Finally, even when the temperature is increased to 150 C, LiFePO 4 /SPEs/Li cells with 10%HACC-TFSI/SPEs still display remarkable cycle performance with 73% capacity retention after 100 cycles at 1 C rate.

25 ENERGY STORAGE↗
DOE OSTI2024

Microstructural stability and mechanical properties of the as-cast and heat-treated newly developed TiNbCrTa refractory complex concentrated alloy

In this study, a TiNbCrTa refractory complex concentrated alloy (RCCA) was prepared using vacuum arc remelting. The microstructural evolution and mechanical properties of both as-cast and heat-treated RCCA samples were analyzed. Heat treatment (HT) was performed at 800–1200 °C for 1 h in a vacuum-sealed environment. These samples exhibited a formation of Cr 2 Nb and Cr 2 Ti Laves phases. A variation in elemental distribution was observed, with interdendritic (ID) regions showing higher fractions of Ti and Cr, while the dendritic regions had a greater concentration of Ta and Nb. Micro-segregation at the IDs was confirmed through energy dispersive x-ray spectroscopy mapping, which inferred the formation of Cr- and Ti-rich phases during HT at 800–1200 °C. High-temperature HT at 1200 °C for 1 h led to the evolution of the hcp omega phase. Prolonged HT at 1200 °C for 96 h resulted in the evolution of a Cr-rich Laves phase (Cr 2 Ta), which was homogeneously distributed within the microstructure, indicating an unstable microstructure. Furthermore, despite prolonged HT, a variation in the elemental distribution persisted due to the presence of dendritic and ID regions. Electron backscattered diffraction analysis revealed the presence of bcc and hcp phases in the dendritic and ID regions, respectively, of the as-cast and HTed samples. The as-cast samples demonstrated a high compressive strength of approximately 2 GPa. Micro-hardness values increased with the HT temperature up to 1000 °C. Further increases under HT conditions did not significantly reduce the microhardness value, whereas prolonged HT at 1200 °C led to an increase in the microhardness value. Overall, the newly developed TiNbCrTa RCCA exhibited high-strength behavior even after the phase transformation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Ion transport through reconfigurable nanoparticle-surfactant stabilized droplet interface bilayers

Despite their adaptability and mechanical stability, Pickering emulsions based on the interfacial assembly of colloidal particles have not found use in iontronics, since the dense interfacial packing of micron-sized particles precludes functional connectivity between two droplets. In this work, we introduce a chemically reconfigurable droplet interface bilayer (DIB) platform based on the interfacial assembly of nanoparticle-surfactants (NPSs) that enables spontaneous or field-induced formation of ion-conducting nanochannels, eliminating the need of ionophores or nanochannel-forming proteins. These nanoscopic channels emerge from packing defects in the jammed interfacial assemblies of the charged NPSs and support size and charge selective, hysteretic ion transport governed by interfacial electrostatics and dimensional constraints. The NPS-DIBs show short-term and long-term plasticity, hallmarks of neuromorphic behavior, that are mediated by the structural and chemical design of the bilayer. These assemblies establish a versatile, chemically tunable platform that couples soft-matter mechanics with interfacial ionic functionality, offering a robust foundation for soft iontronic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The synergistic role of Mn and Zr/Ti in producing θ'/L12 co-precipitates in Al-Cu alloys

Microstructural stability is a critical factor to consider when designing new alloys for high-temperature applications. An Al-Cu alloy with Mn and Zr additions has recently been developed to withstand extended exposures of up to 350 °C. The addition of Mn in combination with Zr and their segregation to precipitate interfaces play a significant role in stabilizing the metastable θ ' precipitates responsible for the alloy's hardness; however, adding Zr and Mn separately only improves the stability to 200 °C and 300 °C, respectively. To this end, the effect of the synergistic additions on interfacial structure and chemistry was studied in detail using atom probe tomography (APT) and scanning transmission electron microscopy (STEM) for Al-Cu-Mn-Zr/Ti-containing alloys subjected to long-term annealing (up to 2,100 h) in the critical temperature range, 300 °C and 350 °C, to investigate the role of Zr/Ti in increasing the θ '-precipitate stability. The APT and STEM results reveal that Mn additions stabilize θ ' long enough for the slower diffusing Zr atoms to segregate to coherent θ ' interfaces that eventually create a θ '/ L1 2 -Al 3 (Zr x ,Ti 1-x ) co-precipitate structure. The co-precipitate is highly stable, as shown by density functional theory calculations, and is a key factor that governs microstructural stability beyond 300 °C. This study reveals how solute additions with different stabilization mechanisms can work in concert to stabilize a desired microstructure, and the results provide insights that can be applied to other high-temperature alloy systems.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A more attractive scheme for radion stabilization and supercooled phase transition

We propose a new radion stabilization mechanism in the Randall-Sundrum spacetime, introducing a bulk SU( N H ) gauge field which confines at a TeV scale. It turns out that the radion is stabilized by the balance between a brane tension and a pressure due to the Casimir energy of the strong SU( N H ) gauge field. We investigate the phase transition between the Randall-Sundrum (compactified) spacetime and a de-compactified spacetime and determine the parameter regime in which eternal (old) inflation is avoided and the phase transition can be completed. In comparison to the Goldberger-Wise mechanism, the 5D Planck mass can be larger than the AdS curvature and a classical description of the gravity is reliable in our stabilization mechanism. We also discuss the effect of the phase transition in cosmology such as an entropy dilution and a production of gravitational waves.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Challenges and Prospects of All-Solid-State Electrodes for Solid-State Lithium Batteries

In the development of all-solid-state lithium batteries (ASSLB), progress is made with solid-state electrolytes; however, challenges regarding compatibility and stability still exist with solid electrodes. These issues result in a low battery capacity and short cycle life, which limit the commercial application of ASSLBs. Here, this review summarizes the recent research progress on solid-state electrodes in ASSLBs including the solid–solid interface phenomena such as the interface between electrode materials and electrolytes. The mechanical stability problems in solid electrodes, including fracture, brittleness, and deformation of electrode materials, are also discussed, and corresponding methods to measure the solid electrode stress are provided. In addition, strategies for mitigating stress-related issues are examined. Finally, the fabrication process of solid electrodes is introduced and their future developments, including the exploration of new electrode materials and the design of more intelligent electrode structures, are proposed.

25 ENERGY STORAGE↗
DOE OSTI2021

MechElastic: A Python library for analysis of mechanical and elastic properties of bulk and 2D materials

We report the MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ( C ij ) obtained from any ab-initio density-functional theory (DFT) code. The current version of this package reads the output of VASP, ABINIT, and Quantum Espresso codes (but it can be easily generalized to any other DFT code) and performs the appropriate post-processing of elastic constants as per the requirement of the user. This program can also detect the input structure's crystal symmetry and test the mechanical stability of all crystal classes using the Born-Huang criteria. Various useful material-specific properties such as elastic moduli, longitudinal and transverse elastic wave velocities, Debye temperature, elastic anisotropy, 2D layer modulus, hardness, Pugh's ratio, Cauchy's pressure, Kleinman's parameter, and Lame's coefficients, can be estimated using this program. Another existing feature of this program is to employ the ELATE package (2016) [29] and plot the spatial variation of several elastic properties such as Poisson's ratio, linear compressibility, shear modulus, and Young's modulus in three dimensions. Further, the MechElastic package can plot the equation of state (EOS) curves for energy and pressure for a variety of EOS models such as Murnaghan, Birch, Birch-Murnaghan, and Vinet, by reading the inputted energy/pressure versus volume data obtained via numerical calculations or experiments. This package is particularly useful for the high-throughput analysis of elastic and mechanical properties of materials.

2D materials↗
DOE OSTI2024

Perspective on Lewis Acid‐Base Interactions in Emerging Batteries

Lewis acid-base interactions are common in chemical processes presented in diverse applications, such as synthesis, catalysis, batteries, semiconductors, and solar cells. The Lewis acid-base interactions allow precise tuning of material properties from the molecular level to more aggregated and organized structures. This review will focus on the origin, development, and prospects of applying Lewis acid-base interactions for the materials design and mechanism understanding in the advancement of battery materials and chemistries. The covered topics relate to aqueous batteries, lithium-ion batteries, solid-state batteries, alkali metal-sulfur batteries, and alkali metal-oxygen batteries. In this review, the Lewis acid-base theories will be first introduced. Thereafter the application strategies for Lewis acid-base interactions in solid-state and liquid-based batteries will be introduced from the aspects of liquid electrolyte, solid polymer electrolyte, metal anodes, and high-capacity cathodes. The underlying mechanism is highlighted in regard to ion transport, electrochemical stability, mechanical property, reaction kinetics, dendrite growth, corrosion, and so on. Last but not least, perspectives on the future directions related to Lewis acid-base interactions for next-generation batteries are like to be shared.

Lewis acid-base interactions↗