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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

Characterization of Unimorph-Membrane Microactuators and Error-Analysis of the Characterization Process

Microactuators are versatile, low-cost, low-mass electrical-mechanical devices that can be used in many applications. Microactuators consist of two electrodes sandwiching a PZT (piezo-electric) film between them. The centers of the microactuators deflect when a voltage is applied across the electrodes. In order to correctly apply this technology for use, it is important to fully characterize the actuation behavior. Measuring the deflection profile as a function of the voltage of various microactuators is crucial. This measurement process has errors associated with it, so it is being studied to determine the accuracy of the data. In certain applications, microactuators may undergo many cycles of deflection; testing various microactuators through many cycles of deflection simulates these circumstances. However, due to an unknown issue, many of the microactuators exhibit defects that cause them to fail when voltage is applied to their electrodes. These defects do not allow for the acquisition of significant deflection profiles. Vibrations are the largest cause of error in deflection measurements, and the microactuators withstand continuous cycles of deflection, yet the cause of damage is still to be determined. Future projects will be needed to characterize the deflection profiles of various microactuators and to overcome the defects in the microactuators that are currently present.

Wright, Matthew W.↗
DOE OSTI2022

Relation between interfacial shear and friction force in 2D materials

Understanding the interfacial properties between an atomic layer and its substrate is of key interest at both the fundamental and technological levels. From Fermi level pinning to strain engineering and superlubricity, the interaction between a single atomic layer and its substrate governs electronic, mechanical and chemical properties. Here, we measure the hardly accessible interfacial transverse shear modulus of an atomic layer on a substrate. By performing measurements on bulk graphite, and on epitaxial graphene films on SiC with different stacking orders and twisting, as well as in the presence of intercalated hydrogen, we find that the interfacial transverse shear modulus is critically controlled by the stacking order and the atomic layer–substrate interaction. Importantly, we demonstrate that this modulus is a pivotal measurable property to control and predict sliding friction in supported two-dimensional materials. The experiments demonstrate a reciprocal relationship between friction force per unit contact area and interfacial shear modulus. As a result, the same relationship emerges from simulations with simple friction models, where the atomic layer– substrate interaction controls the shear stiffness and therefore the resulting friction dissipation.

36 MATERIALS SCIENCE↗
NASA NTRS2009

Recent Advances in Thermoplastic Puncture-Healing Polymers

Self-healing materials provide a route for enhanced damage tolerance in materials for aerospace applications. In particular, puncture-healing upon impact has the potential to mitigate significant damage caused by high velocity micrometeoroid impacts. This type of material also has the potential to improve damage tolerance in load bearing structures to enhance vehicle health and aircraft durability. The materials being studied are those capable of instantaneous puncture healing, providing a mechanism for mechanical property retention in lightweight structures. These systems have demonstrated healing capability following penetration of fast moving projectiles -- velocities that range from 9 mm bullets shot from a gun (approx.330 m/sec) to close to micrometeoroid debris velocities of 4800 m/sec. In this presentation, we report on a suite of polymeric materials possessing this characteristic. Figure 1 illustrates the puncture healing concept. Puncture healing in these materials is dependent upon how the combination of a polymer's viscoelastic properties responds to the energy input resulting from the puncture event. Projectile penetration increases the temperature in the vicinity of the impact. Self-healing behavior occurs following puncture, whereby energy must be transferred to the material during impact both elastically and inelastically, thus establishing two requirements for puncture healing to occur: a.) The need for the puncture event to produce a local melt state in the polymer material and b.) The molten material has to have sufficient melt elasticity to snap back and close the hole. 1,2 Previous ballistic testing studies revealed that Surlyn materials warmed up to a temperature approx.98 C during projectile puncture (3 C higher than it s melting temperature). 1,2 The temperature increase produces a localized flow state and the melt elasticity to snap back thus sealing the hole. Table 1 lists the commercially polymers studied here, together with their physical properties. The polymers were selected based on chemical structure, tensile strengths, tensile moduli, glass transition temperature, melting temperatures, and impact strength. The thermal properties of the polymers were characterized by Differential Scanning Calorimetry (DSC) and Dynamic Mechanical Analysis (DMA). Mechanical properties were assessed by a Sintech 2W instron according to ASTM D1708 or D638 at crosshead speeds of 5.08 cm/min. 7.6 cm x 7.6 cm panels of the different materials were prepared and ballistic testing was performed at various temperatures. The panels were shot with a .223 caliber semiautomatic rifle from a distance of 23 meters at various temperatures. Chronographs were used to measure initial and final bullet velocity. Temperatures at the site of impact were measured using a FLIR ThermaCAM S60 thermal camera. A Vision Research model Phantom 9 high speed video camera was used to capture high speed video footage of ballistics testing.

Gordon, K. L.↗
NASA NTRS1986

The crack layer approach to toughness characterization in steel

In a study of the laws of crack propagation and toughness characterization, it is feasible to employ two alternative approaches, including the fracture mechanics approach and the material science approach. The crack layer (CL) theory discussed by Khandogin and Chudnovsky (1978) and Chudnovsky (1980) considers the crack together with the surrounding defects as one system which has several degrees of freedom. It is pointed out that the CL theory defines the relationship between the parameters of fracture mechanics and the characteristics of microstructural changes which are the subject of material science. Experiments are described, taking into account a toughness characterization test and microscopic studies. Attention is given to a phenomenological study of toughness characterization, the morphology of crack layer, and the evaluation of energy stored in the dislocation network.

Bessendorff, M.↗
DOE OSTI2024

Crafting Multifunctional Materials with Tailored Mechanical and Magnetic Properties by Solid-State Non-equilibrium Processing

Aluminum matrix composites hold promise for creating lightweight structural components with multifunctional properties. Nonetheless, achieving desired magnetic or electrical characteristics without compromising their fundamental mechanical properties presents a significant challenge. Here, in this study, we explore mechanical stir-based extrusion as a solid-state metalworking technique to develop fine-grained microstructures and highly refined metallic composites. Our study focuses on creating a SmCo 5 -reinforced aluminum matrix composite using solid stir extrusion (SSE) and assessing its microstructure, mechanical, and magnetic properties through a comprehensive suite of characterization tools, including x-ray diffraction, electron microscopy, and magnetometry. Our findings reveal that incorporating a small amount (3.76 wt.%) of SmCo 5 phase in a non-heat-treatable, non-magnetic aluminum alloy via SSE yields a composite that exhibits good hard magnetic characteristics with a large coercivity (H ci = 13.5 kOe) and improved mechanical properties. This study underscores non-equilibrium processing via solid-state high-speed stirring as a compelling method for crafting multifunctional materials with tailored mechanical and magnetic properties.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Environmental Contributions to Proton Sharing in Protein Low-Barrier Hydrogen Bonds

Hydrogen bonds (H-bonds) are central to biomolecular structure and dynamics. Although H-bonds are typically characterized by well-defined proton positions, proton delocalization has been proposed to play a role in facilitating enzyme catalysis and allostery in some systems. Experimentally locating protons is difficult, hampering the study of proton mobility in H-bonds. We used neutron crystallography, atomic resolution X-ray bond length analysis, and large quantum mechanics/molecular mechanics-Born–Oppenheimer molecular dynamics (QM/MM-BOMD) simulations to comprehensively characterize the shared proton/deuteron in a Glu–Asp low-barrier hydrogen bond (LBHB) in the bacterial protein YajL that is a conventional H-bond in the homologous disease-associated human protein DJ-1. X-ray bond length analysis of protiated and perdeuterated DJ-1 and YajL shows no significant effect of deuteron substitution on these carboxylic acid-carboxylate H-bonds but does reveal an effect at the active site glutamic acid near a cysteine thiolate. Residues in an H-bonded network that might favor LBHB formation in YajL were interrogated by the mutation of homologous residues in DJ-1. A distal DJ-1 substitution increases proton delocalization in the Glu–Asp H-bond, demonstrating that mutations within extended H-bond networks can modulate proton transfer barriers in carboxylic acid-carboxylate H-bonds. In addition, proton mobility in the H-bond is correlated with dimer-spanning motions in the QM/MM-BOMD simulations of YajL and DJ-1. Our results show that proton delocalization can be tuned using combined bioinformatic, structural, and computational information, opening the possibility of using engineered proton delocalization as a probe of H-bonding environments and as a tool to test hypotheses about LBHB function.

Lin, Jiusheng [University of Nebraska, Lincoln, NE↗
DOE OSTI2020

Electron-Beam-Related Studies of Halide Perovskites: Challenges and Opportunities

Electron beam microscopy and related characterization techniques play an important role in revealing the microstructural, morphological, physical, and chemical information of halide perovskites and their impact on associated optoelectronic devices. However, electron beam irradiation usually causes damage to these beam-sensitive materials, negatively impacting their device performance, and complicating this interpretation. Here, the electron microscopy and spectroscopy techniques are reviewed that are crucial for the understanding of the crystallization and microstructure of halide perovskites. In addition, special attention is paid to assessing and mitigating the electron beam-induced damage caused by these techniques. Since the halide perovskites are fragile, a protocol involving delicate control of both electron beam dose and dose rate, coupled with careful data analysis, is key to enable the acquisition of reliable structural and compositional information such as atomic-resolution images, chemical elemental mapping and electron diffraction patterns. Limiting the electron beam dose is critical parameter enabling the characterization of various halide perovskites. Novel methods to unveil the mechanisms of device operation, including charge carrier generation, diffusion, and extraction are presented in scanning electron microscopy studies combined with electron-beam-induced current and cathodoluminescence mapping. Future opportunities for electron-beam-related characterizations of halide perovskites are also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Lead-free Zr-doped ceria ceramics with low permittivity displaying giant electrostriction

Electrostrictors, materials developing mechanical strain proportional to the square of the applied electric field, present many advantages for mechanical actuation as they convert electrical energy into mechanical, but not vice versa. Both high relative permittivity and reliance on Pb as the key component in commercial electrostrictors pose serious practical and health problems. Here we describe a low relative permittivity (<250) ceramic, Zr x Ce 1-x O 2 (x < 0.2), that displays electromechanical properties rivaling those of the best performing electrostrictors: longitudinal electrostriction strain coefficient ~10 -16 m 2 /V 2 ; relaxation frequency ≈ a few kHz; and strain ≥0.02%. Combining X-ray absorption spectroscopy, atomic-level modeling and electromechanical measurements, here we show that electrostriction in Zr x Ce 1-x O 2 is enabled by elastic dipoles produced by anharmonic motion of the smaller isovalent dopant (Zr). Unlike the elastic dipoles in aliovalent doped ceria, which are present even in the absence of an applied elastic or electric field, the elastic dipoles in Zr x Ce 1-x O 2 are formed only under applied anisotropic field. The local descriptors of electrostrictive strain, namely, the cation size mismatch and dynamic anharmonicity, are sufficiently versatile to guide future searches in other polycrystalline solids.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Rational design of mechanically robust Ni-rich cathode materials via concentration gradient strategy

Mechanical integrity issues such as particle cracking are considered one of the leading causes of structural deterioration and limited long-term cycle stability for Ni-rich cathode materials of Li-ion batteries. Indeed, the detrimental effects generated from the crack formation are not yet entirely addressed. Here, applying physicochemical and electrochemical ex situ and in situ characterizations, the effect of Co and Mn on the mechanical properties of the Ni-rich material are thoroughly investigated. As a result, we successfully mitigate the particle cracking issue in Ni-rich cathodes via rational concentration gradient design without sacrificing the electrode capacity. Our result reveals that the Co-enriched surface design in Ni-rich particles benefits from its low stiffness, which can effectively suppress the formation of particle cracking. Meanwhile, the Mn-enriched core limits internal expansion and improve structural integrity. The concentration gradient design also promotes morphological stability and cycling performances in Li metal coin cell configuration.

36 MATERIALS SCIENCE↗
NASA NTRS1993

Controller modeling and evaluation for PCV electro-mechanical actuator

Hydraulic actuators are currently used to operate the propellant control valves (PCV) for the space shuttle main engine (SSME) and other rocket engines. These actuators are characterized by large power to weight ratios, large force capabilities, and rapid accelerations, which favor their use in control valve applications. However, hydraulic systems are also characterized by susceptibility to contamination, which leads to frequent maintenance requirements. The Control Mechanisms Branch (EP34) of the Component Development Division of the Propulsion Laboratory at the Marshall Space Flight Center (MSFC) has been investigating the application of electromechanical actuators as replacements for the hydraulic units in PCV's over the last few years. This report deals with some testing and analysis of a PCV electromechanical actuator (EMA) designed and fabricated by HR Textron, Inc. This prototype actuator has undergone extensive testing by EP34 personnel since early 1993. At this time, the performance of the HR Textron PCV EMA does not meet requirements for position tracking.

Parker, Joey K.↗
DOE OSTI2024

Characterizing Copper-Graphene Composites (Abstract)

In this project, Pacific Northwest National Laboratory (PNNL) will measure the electrical and mechanical properties of the metal composite samples provided by MetalKraft Technologies, LLC. PNNL will also use multimodal methods for characterizing the microstructure of MetalKraft Technologies, LLC’s copper graphene composites. PNNL will work with MetalKraft Technologies, LLC as part of the CABLE Manufacturing Prize efforts under a CRADA. The voucher from DOE has a budget of $100,000 over a period of 6 months. PNNL will be the primary place of performance for the property and microstructure characterization efforts.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Preparation and Characterization of Model Homotopic Catalysts: Rh Adatoms, Nanoparticles, and Mixed Oxide Surfaces on Fe 3 O 4 (001)

The atomic-level characterization of active sites is essential to understanding the mechanisms behind catalytic reactions. In this study, using scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy (XPS), we follow the morphological changes of a model Rh catalysts supported on Fe 3 O 4 (001) as a function of temperature and Rh coverage. Here, we identify the preparation conditions leading to model catalysts containing homotopic or nearly homotopic Rh species bound as adatoms, small clusters, substitutional within the Fe 3 O 4 (001), and nanoparticles. Adsorbates such as CO and CO 2 are further subsequently used to characterize the properties of different Rh sites. Using temperature programmed desorption (TPD), we demonstrate that adatoms, clusters, and nanoparticles exhibit high-temperature CO desorption (250-600 K). Strong binding on such sites further allows for CO oxidation to CO 2 via the Mars-van-Krevelen mechanism. In contrast, CO 2 was found to interact weakly with all Rh sites. Differences in desorption temperature enable the use of CO and CO 2 as titration methods for nanoparticles and Fe 3 O 4 (001), respectively. A small quantity of CO 2 was found to be reduced to CO on Rh adatoms and clusters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Mechanism of Lithium Ion Exchange Into Spinel Manganese Oxide

Lithium manganese oxide (LMO) is an effective absorbent for lithium recovery from brines, characterized by its high adsorption capacity, excellent regeneration performance, and selectivity. Here, this study investigates the mechanisms of material degradation during lithium loading and unloading in LMO, employing a combination of time‐resolved Raman spectroscopy, X‐ray diffraction, and X‐ray photoelectron spectroscopy. Key findings reveal that the A 1g vibrational mode wavenumber shifts from 635 cm −1 at the onset of lithium ion exchange to 656 cm −1 after 12 min, indicating local symmetry loss and manganese (Mn) loss during lithium intercalation. The proposed lithium exchange mechanism involves initial occupation of tetrahedral interstitial voids, followed by migration into interstitial sites between Mn octahedral sites. Computational modeling suggests that the loss of symmetry in MnO cubane‐like groups occurs as lithium migrates, significantly affecting the Raman spectra. Importantly, the study demonstrates that after 100 cycles of lithium/hydrogen loading, a 24% loss in Mn is observed, which correlates with decreased structural stability; however, the structural integrity of LMO is enhanced when subjected to multiple cycles without complete loading. Here, these insights contribute to the understanding of LMO's performance in lithium recovery applications and highlight potential strategies to optimize its use in future technologies.

15 GEOTHERMAL ENERGY↗
DOE OSTI2024

Nondestructive Analysis of Commercial Batteries

Electrochemical batteries play a crucial role for powering portable electronics, electric vehicles, large-scale electric grids, and future electric aircraft. However, key performance metrics such as energy density, charging speed, lifespan, and safety raise significant consumer concerns. Enhancing battery performance hinges on a deep understanding of their operational and degradation mechanisms, from material composition and electrode structure to large-scale pack integration, necessitating advanced characterization methods. These methods not only enable improved battery performance but also facilitate early detection of substandard or potentially hazardous batteries before they cause serious incidents. Here, this review comprehensively examines the operational principles, applications, challenges, and prospects of cutting-edge characterization techniques for commercial batteries, with a specific focus on in situ and operando methodologies. Furthermore, it explores how these powerful tools have elucidated the operational and degradation mechanisms of commercial batteries. By bridging the gap between advanced characterization techniques and commercial battery technologies, this review aims to guide the design of more sophisticated experiments and models for studying battery degradation and enhancement.

36 MATERIALS SCIENCE↗
DOE OSTI2024

The synthesis and characterization of an iron(VII) nitrido complex

Abstract Complexes of iron in high oxidation states are captivating research subjects due to their pivotal role as active intermediates in numerous catalytic processes. Structural and spectroscopic studies of well-defined model complexes often provide evidence of these intermediates. In addition to the fundamental molecular and electronic structure insights gained by these complexes, their reactivity also affects our understanding of catalytic reaction mechanisms for small molecule and bond-activation chemistry. Here, we report the synthesis, structural and spectroscopic characterization of a stable, octahedral Fe(VI) nitrido complex and an authenticated, unique Fe(VII) species, prepared by one-electron oxidation. The super-oxidized Fe(VII) nitride rearranges to an Fe(V) imide through an intramolecular amination mechanism and ligand exchange, which is characterized spectroscopically and computationally. This enables combined reactivity and stability studies on a single molecular system of a rare high-valent complex redox pair. Quantum chemical calculations complement the spectroscopic parameters and provide evidence for a diamagnetic ( S = 0) d 2 Fe(VI) and a genuine S = 1/2, d 1 Fe(VII) configuration of these super-oxidized nitrido complexes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Rare earth ion-adsorption clays in the presence of iron at basic pH: Adsorption mechanism and extraction method

In this work, the uptake mechanism and influence of iron (Fe) co-adsorption on the binding of rare-earth elements (REEs) on kaolinite have been investigated. REEs and varying concentrations of Fe were co-adsorbed onto kaolinite at pH 10.5. Inductively coupled plasma mass spectrometry (ICP-MS), powder X-ray diffraction (PXRD), and X-ray photoelectron spectroscopy (XPS) were used to characterize how Fe co-adsorption influenced the uptake mechanism of REEs on kaolinite. Elemental analysis by ICP-MS revealed that the REE concentrations on kaolinite were unaffected by the presence of Fe. Crystal structure of kaolinite, determined by PXRD, was not altered after REE and Fe co-adsorption. XPS suggests that the adsorbed Fe is in the form of FeOOH, while the greatly attenuated REE XPS signals upon Fe co-adsorption implies that REEs are encapsulated by Fe species. Based on these results, we conclude that FeOOH layers were formed on top of REEs on the surface of kaolinite. Synthesized REE-Fe-kaolinite samples respond poorly to ion-exchange leaching, indicating that Fe is detrimental to the REE ion-exchange efficiency. The inhibition of ion-exchange REE extraction appears to be due to the passivating FeOOH layers. In contrast to ion-exchange methods, reductive leaching was found to dissolve the FeOOH passivating layers and liberate REEs such that they became available for ion-exchange leaching.

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

From bulk to surface: Structure and dynamics of amorphous alumina from deep potential molecular dynamics

Understanding the atomic-scale structure and dynamics of amorphous oxide surfaces is essential for interpreting their chemical reactivity, mechanical stability, and interfacial behavior, yet direct experimental characterization remains challenging. We employ Deep Potential (DP) molecular dynamics to generate large-scale, ab initio -quality models of amorphous Al 2 O 3 bulk glasses and melt-quenched free surfaces, enabling a quantitative analysis of both structure and relaxation dynamics with statistical confidence inaccessible to direct ab initio simulation. The trained DP model reproduces experimental liquid and glass structure, captures the cooling-rate dependence of the bulk glass transition, and corrects systematic biases in the polyhedral populations predicted by widely used classical force fields. At the free surface, mass density recovers to bulk values over ~10 Å, while local coordination requires a slightly wider subsurface region to fully converge. The outermost layer is oxygen-enriched, exhibits altered polyhedral connectivity with contracted Al–O bonds, and hosts a broad population of under-coordinated motifs (notably AlO 3 and OAl 2 ) whose abundances are governed by glass stability. These under-coordinated surface motifs exhibit distinct vibrational signatures and occur as locally paired Lewis acid and Brønsted base sites consistent with bond-valence compensation, yet remain spatially dispersed rather than aggregating into extended clusters. Despite this pronounced structural heterogeneity, surface relaxation and the glass-transition temperature remain comparable to their bulk counterparts, suggesting that the disordered surface is kinetically stable once formed. Together, these results establish a molecular-level picture of amorphous alumina surfaces and demonstrate the capability of machine-learned potentials to resolve structure–property relationships in disordered oxide interfaces.

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

Compositionally-Driven Formation Mechanism of Hierarchical Morphologies in Co-Deposited Immiscible Alloy Thin Films

Co-deposited, immiscible alloy systems form hierarchical microstructures under specific deposition conditions that accentuate the difference in constituent element mobility. The mechanism leading to the formation of these unique hierarchical morphologies during the deposition process is difficult to identify, since the characterization of these microstructures is typically carried out post-deposition. We employ phase-field modeling to study the evolution of microstructures during deposition combined with microscopy characterization of experimentally deposited thin films to reveal the origin of the formation mechanism of hierarchical morphologies in co-deposited, immiscible alloy thin films. Our results trace this back to the significant influence of a local compositional driving force that occurs near the surface of the growing thin film. We show that local variations in the concentration of the vapor phase near the surface, resulting in nuclei (i.e., a cluster of atoms) on the film’s surface with an inhomogeneous composition, can trigger the simultaneous evolution of multiple concentration modulations across multiple length scales, leading to hierarchical morphologies. We show that locally, the concentration must be above a certain threshold value in order to generate distinct hierarchical morphologies in a single domain.

36 MATERIALS SCIENCE↗