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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Two–Photon Printing of Shape–Memory Microstructures and Metasurfaces via Radical–Mediated Thiol–Vinyl Hydrothiolation

Shape-memory resists capable of high-resolution curing into arbitrarily designed structures are increasingly demanded for soft robotics, optical sensors, microscale manufacturing, and biomedicine. Amorphous, shape-memory thiol-vinyl networks were printed using two-photon polymerization (2PP) curing of a simple resin formulated with commercially available reagents. The ability to print high-resolution feature sizes down to 200 nm is attributed to the use of radicalmediated, thiol-vinyl step-growth polymerization that quickly crosslinks the resin, limiting diffusive transport. The thermomechanical behavior of the 2PP-cured material analyzed in compression, tension and three-point bending is similar to the behavior of the UV-polymerized samples. To demonstrate the ability to design, field, and test 4D responsive microstructures, an array of nine springs with coil diameters of 330 μm was printed. Following compressive shapefixing, printed arrays can release 11 μJ of stored elastic strain energy when reheated. Further, a new concept of dichroic-memory of a metamaterial device is demonstrated by printing a twisted woodpile structure with circular dichroism as characterized by Mueller Matrix ellipsometry. Furthermore, our results demonstrate how combining high-resolution 2PP curing with stimuli-responsive molecular architectures can further the engineering of responsive microstructures and metamaterials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Extended FFT-based micromechanical formulation to consider general non-periodic boundary conditions

Here, this paper presents a new approach for applying non-periodic boundary conditions in the context of FFT-based methods to solve micromechanical problems in heterogeneous solids. The domain of the original problem is extended to satisfy the periodicity requirements at the boundary of the extended domain. The velocity constraint on the boundary of the original domain is replaced by a corresponding constraint on the velocity gradient in the extended volume, and a two-level augmented Lagrangian method is used to enforce the constraint. The proposed method is implemented as an extension of the large-strain elasto-viscoplastic FFT-based (LS-EVPFFT) model of Zecevic et al. (2022). The proposed method is verified in the cases of fully imposed velocity boundary conditions and mixed velocity/traction-free boundary conditions. The accuracy and convergence of the method are studied next, followed by applications to bending and indentation of polycrystals that illustrate the extended capabilities of the proposed formulation.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Nanometer-thick ultraflat cantilever resonators

Nanomechanical devices made from ultrathin materials are transforming diverse fields, including sensing, signal processing, and quantum technologies. However, as these materials become thinner, their low bending rigidity poses significant fabrication challenges, and achieving nanometer-thick flat cantilevers with consistent and predictable mechanical responses has remained elusive despite decades of research. Here we present nanometer-thick, ultraflat cantilever resonators fabricated using atomic layer deposition. By effectively mitigating the effects of uncontrollable built-in strain and geometric disorder, the ultraflat nanocantilevers exhibit resonance frequencies closely aligned with thin-plate theory predictions and display low sample-to-sample variability. These cantilevers maintain mechanical stability in both vacuum and air environments, even at large length-to-thickness ratios of up to 3000. The ultraflat nanocantilevers are approaching the thickness limit, beyond which thermal fluctuations at room temperature can spontaneously induce random ripples in otherwise flat films.

nanofabrication↗
DOE OSTI2025

Hierarchical domain structures in buckled ferroelectric free sheets

Flat elastic sheets tend to display wrinkles and folds. From pieces of clothing down to two-dimensional crystals, these corrugations appear in response to strain generated by sheet compression or stretching, thermal or mechanical mismatch with other elastic layers, or surface tension. Extensively studied in metals, polymers and, — more recently — in van der Waals exfoliated layers, with the advent of thin single crystal freestanding films of complex oxides, researchers are now paying attention to novel microstructural effects induced by bending ferroelectric-ferroelastics, where polarization is strongly coupled to lattice deformation. Here we show that wrinkle undulations in BaTiO3 sheets bonded to a viscoelastic substrate transform into a buckle delamination geometry when transferred onto a rigid substrate. Using spatially resolved techniques at different scales (Raman, scanning probe and electron microscopy), we show how these delaminations in the free BaTiO3 sheets display a self-organization of ferroelastic domains along the buckle profile that strongly differs from the more studied sinusoidal wrinkle geometry. Moreover, we disclose the hierarchical distribution of a secondary set of domains induced by the misalignment of these folding structures from the preferred in-plane crystallographic orientations. Our results disclose the relevance of the morphology and orientation of buckling instabilities in ferroelectric free sheets, for the stabilization of different domain structures, pointing to new routes for domain engineering of ferroelectrics in flexible oxide sheets.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Mutations in penicillin-binding protein 2 from cephalosporin-resistant Neisseria gonorrhoeae hinder ceftriaxone acylation by restricting protein dynamics

The global incidence of the sexually transmitted disease gonorrhea is expected to rise due to the spread of Neisseria gonorrhoeae strains with decreased susceptibility to extended-spectrum cephalosporins (ESCs). ESC resistance is conferred by mosaic variants of penicillin-binding protein 2 (PBP2) that have diminished capacity to form acylated adducts with cephalosporins. To elucidate the molecular mechanisms of ESC resistance, we conducted a biochemical and high-resolution structural analysis of PBP2 variants derived from the decreased-susceptibility N. gonorrhoeae strain 35/02 and ESC-resistant strain H041. Our data reveal that mutations both lower affinity of PBP2 for ceftriaxone and restrict conformational changes that normally accompany acylation. Specifically, we observe that a G545S substitution hinders rotation of the β3 strand necessary to form the oxyanion hole for acylation and also traps ceftriaxone in a noncanonical configuration. In addition, F504L and N512Y substitutions appear to prevent bending of the β3–β4 loop that is required to contact the R1 group of ceftriaxone in the active site. Other mutations also appear to act by reducing flexibility in the protein. Overall, our findings reveal that restriction of protein dynamics in PBP2 underpins the ESC resistance of N. gonorrhoeae.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2023

The effects of radiation-induced grain subdivision and dislocations on the fracture properties of uranium dioxide

Microcantilever bending tests were applied on uranium dioxide samples irradiated by 84 MeV Xe ions. Depending on the initial grain sizes, different levels of grain subdivision and dislocation development were observed near the irradiated surface. These radiation damage features were shown to degrade the fracture properties of both samples. The fundamental aspects of the radiation-microstructure-property relationships were discussed in this paper, taking a holistic consideration of the microcantilever bending data, fractography and microstructures. The separate effects of the irradiation-induced grain subdivision and dislocations on the fracture initiation and propagation of uranium dioxide were discussed. In conclusion, it was observed that radiation-induced dislocations and grain subdivision, without the presence of Xe bubbles co-located with the defects, cause reductions in the Young's modulus, fracture strain, and fracture stress, and a transition to intergranular fracture.

36 MATERIALS SCIENCE↗
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 OSTI2022

Nanoindentation Investigation of Chloride-Induced Stress Corrosion Crack Propagation in an Austenitic Stainless Steel Weld

Transgranular chloride-induced stress corrosion cracking (TGCISCC) is a mounting concern for the safety and longevity of arc welds on austenitic stainless steel (AuSS) nuclear waste storage canisters. Recent studies have shown the key role of crystallography in the susceptibility and propagation of TGCISCC in SS weldments. Given that crystallography underlies mechanical heterogeneities, the mechanical-crystallographic relationship during TGCISCC growth must be understood. In this study, welded SS 304L coupons are loaded in four-point bend fixtures and then boiled in magnesium chloride to initiate TGCISCC. Nanoindentation mapping is paired with scanning electron microscopy (SEM) electron backscatter diffraction (EBSD) to understand the correlation between grain orientation, grain boundaries, and hardening from TGCISCC propagation. The nanoindentation hardness of individual grains is found to not be a controlling factor for TGCISCC propagation. However, intragranular hardness is generally highest immediately around the crack due to localized strain hardening at the crack tip. This work shows that nanoindentation techniques can be useful in understanding CISCC behaviors when paired with electron microscopy.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Strain Gauge Diagnostic Development for use in Vessel Health Monitoring for Hydro-shots

Six-foot vessels are a crucial component to protecting high fidelity equipment at DARHT. Analysis shows these vessels have a limited life span (~10 shots) due to fatigue, ratcheting, and damage accumulation. Vessel health monitoring and diagnostics can help inform decision on a vessel’s fitness for service. Strain gauges are an easy and effective sensor for use in vessel health monitoring. In early March, J-2 executed a qualification shot, uniform blast loading with minimal fragments, with bi-axial strain gauges fielded at four locations around vessel. Several damage features were extracted from the data, and frequency content helps to validate computer modelling of the vessel response. Permanent plastic strain at each location was significant with location one having the most strain at the end state, with 230 micro-strain. However, residual pressure in the vessel could be a major factor in this strain. PEEQ is a measure of total plastic equivalent strain accumulation. The equivalent strain at location one exceeded the plastic strain limit four times and accumulated the most PEEQ with 2036 micro-strain. As expected, this qualification shot did contribute to damage in the vessel, and should be considered in its fitness for service, but not critical enough to pull it from service. Frequency content also gave valuable information on the modal response of the vessel and contributes to the understanding of how the vessel responds to the initial blast load with an expected lower frequency membrane/breathing mode and transitioning to higher frequency bending modes in the vessel wall.

42 ENGINEERING↗
DOE OSTI2025

Thin-Film Fracture Behavior for Diketopyrrolopyrrole Semiconducting Polymeric Films

Fracture energy, which quantifies a material’s resistance to the propagation of a pre-existing crack, is a key parameter for ensuring the mechanical reliability of stretchable organic electronic devices. However, most existing methods, such as a four-point bending fracture energy, utilized for measuring the fracture energy of semiconducting polymeric thin films are complicated by substrate effects, making it challenging to isolate the intrinsic behavior of the film from interfacial influences. In this study, we employed a pseudo free-standing pure shear method to systematically investigate the cohesive fracture energy of poly(diketopyrrolopyrrole-terthiophene) P(DPP-T)-based thin films to examine the effects of nanoconfinement, side chain length, degree of crystallinity, and strain rates. This method effectively eliminates substrate interference, enabling a direct assessment of the cohesive fracture energy of P(DPP-T) thin films. We found that thinner films and those with lower molecular weights exhibited significantly reduced fracture energies due to diminished chain entanglements. Additionally, films with shorter side chains displayed notably higher fracture energies, which were attributed to an increase in the degree of crystallinity. Finally, slower strain rates led to higher fracture energies, consistent with an enhanced stress relaxation. These insights offer practical guidelines for designing mechanically robust semiconducting polymers, contributing to the advancement of reliable, durable, flexible, and wearable electronic devices.

Zhang, Song [Univ. of Southern Mississippi, Hattie↗
DOE OSTI2020

Modelling dislocation-graphene interactions in a BCC Fe matrix by molecular dynamics simulations and gradient plasticity theory

We report graphene nanosheets (GNS) can enhance the strength and ductility of metal-based composites as they can obstruct the propagation of dislocations. The present article employs Molecular Dynamics (MD) simulations to investigate dislocation-GNS interaction mechanisms and possible influencing factors, including the number of GNS layers, the thickness of the metallic amorphous layer and the C - C bond strength. The results indicated that the shear strength of the metal/GNS interface and the bending stiffness of GNS determined the ability of GNS to block dislocation transmission. A physically based phenomenological parameter that can capture such dislocation-GNS interactions is the mechanical interface energy that has been put forth within gradient plasticity. By fitting the theoretical expressions to the simulation data, it was possible to obtain estimates for the mechanical interface energy for the GNS. It was found that increasing the GNS layers and adding an amorphous layer resulted in a strengthening in the stress–strain response and increased the value of this interfacial parameter. This indicates that the mechanical interfacial energy can be a unified measure for capturing and tuning the strength of various interfaces such as grain boundaries, GNS, amorphous-crystalline interface and bimetal interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Time-Domain Vortex Induced Vibration Modeling of Reference Dynamic Power Cable for the Gulf of Maine

Vortex-induced vibration (VIV) is a phenomenon known to decrease the fatigue life of dynamic power cables used in floating offshore wind systems through increased bending loading cycles. A variety of modeling solutions have been proposed to study this, but none enable fully-coupled simulations leveraging open-source tools. To address this, a time-domain VIV model has been successfully implemented into the open-source mooring dynamics model MoorDyn. The semi-empirical VIV model describes a lift force acting on segments of a flexible cylinder, making it well suited for implementation into MoorDyn. The new capability successfully predicted the frequencies and magnitudes of strain in both steady and oscillating flows when compared to the original validation results and matched peak spectral response when compared to experimental results, verifying successful implementation. MoorDyn with VIV was then leveraged to simulate a 15 MW floating turbine with a dynamic power cable in the Gulf of Maine using OpenFAST for six return periods of combined wind, wave, and current conditions. Increased curvature and tension fluctuations in higher flow speeds were observed when simulating VIV. Maximum tensions and curvatures also increased, with the 500 year conditions violating the curvature factor of safety of 2.0. These results highlight the importance of considering VIV when designing dynamic power cables for the Gulf of Maine, and indicate that cost effective mitigation strategies should be explored for the area. They also demonstrate the utility of this new modeling capability, which provides the first open-source tool for fully coupled time-domain floating offshore wind simulations with dynamic power cable VIV.

17 WIND ENERGY↗
DOE OSTI2020

Experimental verification of a crystal plasticity-based simulation framework for predicting microstructure and geometric shape changes: Application to bending and Taylor impact testing of Zr

This paper is concerned with experimental verification of a recently developed multi-scale simulation framework for plastic deformation of metallic materials from quasi-static to impact deformation conditions. The framework is a visco-plastic self-consistent (VPSC) polycrystalline model embedded in an implicit finite element method (FE-VPSC) to provide a microstructure-sensitive constitutive response at each material point. Each material point of the FEM model is a polycrystalline aggregate with crystallographic deformation mechanisms operating at the single crystal scale with their evolving activity based on a dislocation density-based hardening law and texture. Four beams and three cylinders machined in different orientations from a textured plate of high-purity zirconium are tested quasi-statically in 4-point bending and at speeds of 100 m/s, 170 m/s and 243 m/s during Taylor impact tests, respectively. The variation in dimensional changes resulting from different sample orientations in the plate with respect to loading directions is measured for each sample. Moreover, texture and twinning characterization is performed using electron backscattered diffraction (EBSD). The deformation processes and underlying evolution of microstructure are successfully simulated using the FE-VPSC framework. In doing so, the model parameters are optimized and validated across a broad range of strain rates and temperatures. Simulation results in terms of geometrical changes and microstructural evolution are compared with the experimental measurements. The model predicts anisotropic material flow resulting from the hard-to-deform crystallographic directions, the development of gradients in texture and twinning through the geometries, tension–compression asymmetry, as well as the extent of plasticity under impact.

42 ENGINEERING↗
DOE OSTI2024

Carboxylating Elastomer via Thiol‐Ene Click Reaction to Improve Miscibility with Conjugated Polymers for Mechanically Robust Organic Solar Cells with Efficiency of 19%

Abstract Incorporating flexible insulating polymers is a straightforward strategy to enhance the mechanical properties of rigid conjugated polymers, enabling their use in flexible electronic devices. However, maintaining electronic characteristics simultaneously is challenging due to the poor miscibility between insulating polymers and conjugated polymers. This study introduces the carboxylation of insulating polymers as an effective strategy to enhance miscibility with conjugated polymers via surface energy modulation and hydrogen bonding. The carboxylated elastomer, synthesized via a thiol‐ene click reaction, closely matches the surface energy of the conjugated polymer. This significantly improves the mechanical properties, achieving a high crack‐onset strain of 21.48%, surpassing that (5.93%) of the unmodified elastomer:conjugated polymer blend. Upon incorporating the carboxylated elastomer into PM6:L8‐BO‐based organic solar cells, an impressive power conversion efficiency of 19.04% is attained, which top‐performs among insulating polymer‐incorporated devices and outperforms devices with unmodified elastomer or neat PM6:L8‐BO. The superior efficiency is attributed to the optimized microstructures and enhanced crystallinity for efficient and balanced charge transport, and suppressed charge recombination. Furthermore, flexible devices with 5% carboxylated elastomer exhibit superior mechanical stability, retaining ≈88.9% of the initial efficiency after 40 000 bending cycles at a 1 mm radius, surpassing ≈83.5% for devices with 5% unmodified elastomer.

Chemistry↗
DOE OSTI2025

Evaluation of U10Mo Fuel Plate Performance Modeling Over Hot Isostatic Press and Hydraulic Bending for MURR DDE Plates

The United States High Performance Research Reactor Program’s objective is to reduce the amount of highly enriched uranium currently implemented in research reactors. The conversion of these research reactors requires designing a monolithic U10Mo plate fuel, with the fuel plate geometry being dependent on each research reactor. The process of forming the plates includes a hot isostatic pressing (HIP) to manufacture a prototypic plate. In the case of the Missouri University Research Reactor (MURR) design demonstration element (DDE) plate manufacture, plates that have been through HIP are then curved using dies and a hydraulic press to impart the desired curvature. Both fabrication processes impart residual stresses into each fuel plate region, with the curvature of the plates taking some regions of the fuel plate up to their material yield stresses, accompanied by plastic strain. The amount of plastic strain and stress imparted onto each MURR DDE plate is determined by the radius of curvature, thickness of each region, and overall width of the fuel plates. Furthermore, this work aims to predict the yield stresses and strain using ABAQUS to simulate the proposed fabrication process of the MURR DDE plates, accompanied by discussion over the stresses and strains as to their relation to nuclear fuel performance and the impact they will have during early irradiation.

ABAQUS↗
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 OSTI2023

Vibronic Relaxation Pathways in Molecular Spin Qubit Na 9 [Ho(W 5 O 18 ) 2 ]·35H 2 O under Pressure

In order to explore how spectral sparsity and vibronic decoherence pathways can be controlled in a model qubit system with atomic clock transitions, we combined diamond anvil cell techniques with synchrotron-based far infrared spectroscopy and first-principles calculations to reveal the vibrational response of Na 9 [Ho(W 5 O 18 ) 2 ]·35H 2 O under compression. Because the hole in the phonon density of states acts to reduce the overlap between the phonons and f manifold excitations in this system, we postulated that pressure might move the HoO 4 rocking, bending, and asymmetric stretching modes that couple with the M J = ±5, ±2, and ±7 levels out of resonance, reducing their interactions and minimizing decoherence processes, while a potentially beneficial strategy for some molecular qubits, pressure slightly hardens the phonons in Na 9 [Ho(W 5 O 18 ) 2 ]·35H 2 O and systematically fills in the transparency window in the phonon response. The net result is that the vibrational spectrum becomes less sparse and the overlap with the various M J levels of the Ho 3+ ion actually increases. These findings suggest that negative pressure, achieved using chemical means or elongational strain, could further open the transparency window in this rare earth-containing spin qubit system, thus paving the way for the use of device surfaces and interface elongational/compressive strains to better manage decoherence pathways.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Role of geometric dynamic recrystallization in nanocrystalline alloys

Nanocrystalline and near-nano-grained metals are plagued with an overall lack of ductility and formability. This is in part due to their inability to support the dislocation mechanisms or undergo the same types of transformations that conventional coarse-grained metals access in order to increase their workability. Therefore, despite their advanced properties such as high strength, the manufacturing of such fine-grained metals, which exposes them to multi-axial states of stress in operations such as rolling, drawing, extrusion, forging, and bending, has not been possible. In this work, we address this limitation and highlight an important aspect of geometric dynamic recrystallization (GDRX) in nanocrystalline materials as a way to improve manufacturability. In particular, using two different alloy compositions and two different processing techniques, this study points to the fact that if nanocrystalline or near nano metals can be truly stabilized, they can repeatedly undergo the same types of processes that conventional coarse-grained metals endure, increasing both their formability and hence manufacturability. The results reveal that due to a large number of initial high-angle grain boundaries and large applied compressive strains, GDRX is activated in the absence of any discontinuous dynamic recrystallization (DDRX) or continuous dynamic recrystallization (CDRX). This is a unique aspect of stabilized nanocrystalline materials, as traditionally fine-grained metals are not microstructurally stable enough to accommodate such an event.

36 MATERIALS SCIENCE↗