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At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Dynamic data-driven multiscale modeling for predicting the degradation of a 316L stainless steel nuclear cladding material

Here, we have developed a long short-term memory stacked ensemble (LSTM-SE) surrogate modeling approach that can provide rapid predictions of microstructural evolution and the resultant mechanical properties of American Iron and Steel Institute (AISI) 316L series stainless steel (316LSS) fuel cladding under conditions of varying temperature and radiation dose rate. To acquire training data, we developed and implemented a kinetic Monte Carlo (KMC) model to simulate precipitation kinetics of M 23 C 6 , γ', and G phases within SS316L cladding. Experimentally reported precipitation kinetics of SS316L in literature were linked to the kinetic parameters of the simulated precipitation in our KMC model. The model was then used to simulate microstructure evolution under synthetically generated treatments of varying temperature and radiation dose rate, for periods of up to 3000 hours. Changes in volume fraction, number density, and particle size of precipitates were recorded, and particle area fractions were correlated using statistical methods to develop the surrogate model. Simultaneously, the mechanical properties of the simulated microstructures were evaluated using microstructure-based finite element method (FEM) analysis to determine the elastic modulus, yield stress, ultimate tensile strength, and elongation to failure of the aged microstructures. Using this approach, our surrogate model can predict precipitation behavior within 0.25% volume fraction and mechanical properties within 6% relative error from the values predicted by the KMC and FEM models using 50 training simulations as input. The trained recurrent neural network-based model can return estimations of precipitation kinetics and mechanical properties ~1000 times faster than the physics-based codes. This work demonstrates, as a proof of concept, that reactor material service lifetimes under variable service conditions can be predicted for a statistics-based model from a practicably obtainable dataset.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Tensile properties of co-rolled Zr/U-10Mo fuel at ambient and elevated temperatures

The United States High Performance Research Reactor (USHPRR) initiative is currently interested in replacing high-enriched uranium fuel in research reactors with high-assay low-enriched uranium fuel. Here, this work aimed to assist in that mission by providing tensile and bend test data on bare U-Mo and tensile test data on co-rolled Zr/U-10Mo plates at differing thicknesses (0.285 mm, 0.300 mm, and 0.465 mm) and temperatures (293 K, 473 K, and 623 K). Yield strength and ultimate tensile strength values are reported along with an in-depth comparison of how temperature, rolling direction, thickness, and the presence of the Zr-interlayer affect mechanical properties. Results showed that yield strength and ultimate tensile strength in Zr/U-10Mo foils lower as temperature increases by approximately 300 MPa from 293 to 473 K, and another 100 MPa from 473 to 623 K. Additionally it was found that with increased temperature, there is less differentiation in fuel necking and delamination behavior, as well as a greater perceived elongation to fracture. The elastic modulus of co-rolled mini-plates does not follow the volumetric rule of mixtures in terms of averaged strength and is actually lower than the reported moduli of both Zr and U-10Mo.

11 - NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Effects of surface treatments on ABS mechanical properties from fused filament fabrication

This paper examines the influence of surface treatments on the mechanical properties of acrylonitrile butadiene styrene (ABS) samples printed by fused filament fabrication (FFF). Prior efforts have applied brushing, painting, solvent dipping, infiltration, and vapor smoothing as post-processing surface treatments to improve the mechanical properties of FFF components. Additionally, because FFF can produce components with undesirable surface roughness, mechanical abrasion, epoxy coating, and acetone treatment may increase tensile strength by decreasing stress concentrations. Ridged surface texture may provide desirable tribological or handling properties. Based on these opportunities, this paper investigates abrasive media blasting, epoxy coating, acetone immersion, and ridged texturing surface treatments on the tensile strength and other mechanical properties of FFF ABS samples. ASTM D638-14 Type-I samples were printed, treated on all sample sides, and tested. From tensile tests, the elastic modulus, tensile strength, and fracture strain for both the untreated and treated ABS samples were calculated. For each sample, the surface finish and fracture macromorphology were observed with optical microscopy and the roughness values for the surface finish were calculated from profilometer data. Furthermore, samples were submerged in water and weighed periodically to measure mass changes due to water absorption. From surface profilometry and optical miscopy data, mechanical media blasting, epoxy coating, and immersion in all concentrations of acetone decreased surface roughness. Overall, on average, grit blasting with large beads and epoxy coating led to 2.6% and 1.2% increases in tensile strength, respectively; immersion in 40% acetone led to a 1.9% increase in tensile strength while treatment in 60% and 80% acetone decreased tensile strength by 4.9% and 1.9%, respectively. The study concludes that only grit blasting with large beads, immersion in 60% acetone, and the ridged texture significantly affected the tensile strength.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Deformation mechanisms in single crystal Ni-based concentrated solid solution alloys by nanoindentation

Nanoindentation is a critical technique to probe mechanical properties at the micrometer and sub-micrometer scales, accompanied by challenges from indentation size effect, pile-up/sink-in effect, and strain rate sensitivity. In this work, different nanoindentation techniques have been employed to explore Ni-based concentrated solid solution alloys (CSAs) with the addition of 3d transition metal elements including Co, Cr, Mn, and Fe, including unique single-crystal Ni, NiCo, NiFe, Ni 80 Cr 20 , and NiCoFeCr samples with (100) surfaces. A procedure of nanoindentation tests and data analysis/correction have been developed, and a data set of hardness, elastic modulus, strain rate sensitivity, and activation volume for Ni-based CSAs are provided, including the less explored binary alloys such as Ni 80 Cr 20 and Ni 80 Mn 20 . The results show that the type of alloying elements is more critical than the number of elements in strengthening: Co does not provide strengthening in NiCo, while Cr, Mn, and Fe are effective strengthening elements. Cr is the most effective among all the 3d transition metal elements. Furthermore, atomic-level lattice distortion is responsible for the strengthening and the role of stacking fault energy is insignificant in Ni-based CSAs at room temperature. In summary, nanoindentation shows increasing promise as a reliable and fast tool to provide comprehensive mechanical information for new alloy design and development.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Diamond under extremes

Diamond is, by virtue of the covalent bonding between atoms and the very strong carbon to carbon bonds, the hardest natural material. It has been a fascinating material since its discovery, first as a decorative gem and more recently, for its numerous industrial uses because of its extreme hardness, elastic modulus, and optical transparency. In recent years, it has become a preferred ablator for laser shock experiments, and this has led to its choice as the capsule material for fusion experiments at the National Ignition Facility. Further, this review covers both experimental and computational (including machine learning) advancements in research on diamond subjected extreme conditions of temperature and pressure. The synergy between shock and ramp loading experiments and atomic level simulations is proving to be powerful in advancing our understanding of diamond under extremes.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Modeling the interfacial failure and resulting mechanical properties of z-pinned additively manufactured composites

The mechanical properties of Fused Filament Fabrication (FFF) parts are limited in the build direction, albeit advantages such as design flexibility and in-house customization. Here, in this paper, a novel z-pinning approach that enhances mechanical properties in the build direction by depositing material across multiple layers within the part was investigated through numerical simulations and validated experimentally. A finite element model for z-pinned composite structures was developed by assigning fiber-orientation dependent material properties obtained using a micromechanics approach to beads and pins. The bead-to-bead and pin-to-pin adhesions within the z-pinned structures were modeled using a cohesive traction separation law. The properties of cohesive elements for carbon fiber-reinforced polylactic acid (CF-PLA) z-pinned composites were calibrated using tensile experiments. The elastic modulus and tensile strength of CF-PLA z-pinned composites in the build direction were predicted with the developed numerical model. The numerical investigation on various geometrical parameters revealed that the largest pin volume increases the stiffness and tensile strength by 40% and thus, has the greatest influence on the mechanical properties of the z-pinned composites. The effect of z-pin geometrical parameters on the mechanical properties was summarized to aid in the design of z-pinned additively manufactured composite structures.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Effects of fabric architectures on mechanical and damage behaviors in carbon/epoxy woven composites under multiaxial stress states

The mechanical properties and damage evolutions of carbon/epoxy woven fabric composites with three different fabric architectures, including one plain weave and two twill weave patterns, are experimentally investigated under multiaxial stress states. In particular, the effects of weave patterns are investigated by monotonic and cyclic off-axis tension tests. Both elastic modulus and strength degrade remarkably with increasing off-axis loading angle, while Poisson's ratio is much higher than that measured from on-axis tests and increases with loading strain gradually. Different fabric architectures show limited effects on the modulus and strength under multiaxial stress states, and they are well predicted by transformation equation and Tsai-Wu failure criteria, respectively. However, significantly different failure behaviors are observed in three fabric composites, and microstructure observation shows that fabric architecture affects the stress concentration and the damage development. Smaller crimp ratio and compacted structure postpone the damage development but result in more abrupt failure under multiaxial stress states.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Composite binder, processing, and particle size effects on mechanical properties of non-hazardous high explosive surrogates

Plastic-bonded explosives (PBX) are polymer matrix composites that are highly loaded with micron-scale explosive crystals. The thermal and mechanical properties of these materials must be well-understood so that appropriate engineering models can be developed, but testing such properties under many scenarios can be hazardous and expensive. A non-hazardous PBX surrogate (“mock”) may be used in place of a PBX in many experiments if the thermomechanical properties are well-matched. Our previous research has shown that 5-iodo-2'-deoxyuridine (IDOX) is a promising crystalline filler material for the explosive cyclotetramethylene-tetranitramine (HMX). In this study, we investigate how the binder composition, variations in the IDOX particle size distribution, and pressing temperature affect the compressive strength and elastic modulus. We observe that while the binder system used in the composite dominates the mechanical response, the particle size distribution and pressing conditions do have a measurable effect on the material compliance and strength.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2021

Characterization of hot-pressed von Alpen type NASICON ceramic electrolytes

The Na-ion conducting solid electrolyte NASICON is a promising solid state electrolyte (SSE) for use in Na based electrochemical systems. The effects of particle morphology and synthesis of von Alpen type NASICON via hot-pressing were investigated. Spray dried particles were shown to improve mechanical and electrochemical properties. X-ray diffraction, scanning electron microscopy, impulse excitation measurements, Vickers hardness, and impedance spectroscopy were used to correlate relationships between phase purity, microstructure, mechanical properties, and electrochemical properties. Scanning electron microscopy showed the presence of a glass phase as between 19.08% and 28.23% area percentage and a ZrO 2 phase between 0.46% and 3.51% area percentage in the hot-pressed samples. Impulse excitation showed elastic modulus varying from 83.65 to 97.65 GPa. The first values of Poisson's ratio and shear modulus of NASICON are reported as between 0.23 and 0.26 and 33.87 to 38.79 GPa, respectively. Vickers hardness and fracture toughness measurements showed Vickers hardness ranging from 4.30 to 4.68 GPa and fracture toughness ranging from 1.05 to 1.09 MPa m ½ . Impedance spectroscopy showed grain conductivities ranging from 1.023 to 1.287 mS/cm, with grain boundary resistance percentages between 73.22 and 47.5%. Total conductivities ranged from 0.292 to 0.596 mS/cm, with 0.596 mS/cm being achieved at room temperature for the spray dried powders with lower grain boundary resistance percentages.

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

Strength characterization of solar-synthesized cylindrical graphite carbon–carbon composites

The present work describes a new morphology of cylindrical graphite synthesized in a unique manner by direct solar decomposition of methane and reports the mechanical properties of its manifestation in woven carbon–carbon composites. Whereas traditional carbon–carbon composites are formed via epoxy impregnation, the deposited material in the process presented here conformally follows the existing shape and orientation of individual carbon fibers. Through this process, cylindrical graphite fibers are synthesized that possess superior strength due to their graphitic layers that amalgamate into interlocked pathways between disparate fibers. Here, strength measurements, taken in tandem with Raman, XRD, and SEM, paint a picture of the shift from cloth to composite behavior via graphitization of the original substrate combined with sheets of graphene coalescing into a unified composite, with a notable improvement in elastic modulus from 0.19 to 2.66 GPa.

Carbon–carbon composite↗
DOE OSTI2021

Effects of Strain Rate and Temperature on the Mechanical Properties of Simulated Silica Ionogels

Ionogels are hybrid materials formed by impregnating the pore space of a solid matrix with a conducting ionic liquid. By combining the properties of both component materials, ionogels can act as self-supporting electrolytes in Li batteries. In this study, molecular dynamics simulations are used to investigate the dependence of mechanical properties of silica ionogels on solid fraction, temperature, and pore width. Comparisons are made with corresponding aerogels. We find that the solid matrix fraction increases the moduli and strength of the ionogel. This varies nonlinearly with temperature and strain rate, according to the contribution of the viscous ionic liquid to resisting deformation. Additionally, owing to the temperature and strain sensitivity of the ionic liquid viscosity, the mechanical properties approach a linear mixing law at high temperature and low strain rates. The median pore width of the solid matrix plays a complex role, with its influence varying qualitatively with deformation mode. Narrower pores increase the relevant elastic modulus under shear and uniaxial compression but reduce the modulus obtained under uniaxial tension. Conversely, shear and tensile strength are increased by narrowing the pore width. All of these pore size effects become more pronounced as the silica fraction increases. Pore size effects, similar to the effects of temperature and strain rate, are linked to the ease of fluid redistribution within the pore space during deformation-induced changes in the geometry of the pores.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

The Effect of Cholesterol on Membrane Binding and Self-Assembly of Collagen Fibrils

Collagen is a skeleton of native extracellular matrix (ECM) that is known to provide mechanical and structural stability. In an attempt to develop a new connective cellular model with the surrounding ECM without further experimental complications, such as the reconstitution of ECM receptors, we designed the experiments and discovered that the fibrillogenesis of membrane-bound collagen is not spontaneous as it is in the form of free collagen in bulk solution. Furthermore, the confocal microscopic results suggest that cholesterol is a crucial component that facilitates the fibril formation on the membrane surface. In situ X-ray and neutron reflectivity on Langmuir monolayer and solid-supported lipid bilayer models, respectively, reveal two features of cholesterol effects on the collagen fibril formation. Mainly, cholesterol increases the lateral lipid headgroup separation on the membrane surface, which promotes the association degree of collagen monomers. It also enhances the elastic modulus of the membrane to impede membrane filtration by the collagen assemblies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Impact of Backbone Rigidity on the Thermomechanical Properties of Semiconducting Polymers with Conjugation Break Spacers

There remains a lack of fundamental understanding in theroleofbackbonerigidityonthe thermomechanical properties of conjugated polymers. Here, we provide the first holistic approach to understand the fundamental influence of backbone rigidity on an n-type naphthalene diimide-based conjugated polymer, denoted by PNDI-Cx, through insertion of a flexible conjugation break spacer (CBS). CBS lengths are varied from fully conjugated with zero alkyl spacer (PNDI-C0) to a seven- carbon alkyl spacer (PNDI-C 7 ), with the CBS engineered into each repeat unit for systematic evaluation. Solution small-angle neutron scattering and oscillatory shear rheometry were employed to provide the first quantitative evidence of CBS influence over conjugated polymer chain rigidity and entanglement molecular weight (M e ), demonstrating a reduction in the Kuhn length from 521 to 36 Å for fully conjugated PNDI-C0 and PNDI-C6, respectively, as well as a nearly consistent Me of ~15 kDa upon the addition of CBS. Thermomechanical properties, such as elastic modulus and glass-transition temperature, were shown to decrease with an increasing length of CBS. An extraordinary ductility, upwards of 400% tensile strain before fracture, was observed for high-molecular-weight PNDI-C4, which we attribute to a high number of entanglements and disruption of crystallization. Furthermore, the deformation mechanism for PNDI-Cx was studied under strain through X-ray diffraction, polarized UV-vis spectroscopy, and atomic force microscopy. Overall, this work sheds light on the important role of backbone rigidity in designing flexible and stretchable conjugated polymers.

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

Minimization of Cathode|Solid-Electrolyte Interfacial Delamination through the Application of Interphase Layers

Next-generation lithium-ion batteries are expected to use solid electrolytes (SEs) to enable higher energy density and extreme fast-charge capabilities. One major mode of degradation at the cathode|SE interface is delamination between the cathode active materials and SEs, which leads to performance decay. Experimental observations indicate that implementation of interphase layers can minimize the cathode|SE delamination induced capacity fade. A multiscale computational methodology is developed here to investigate the applicability of boron substituted lithium carbonate (Li 2+x B x C 1–x O 3 , x = 0.5, or LBCO) to minimize the delamination at the cathode|SE interface. Atomistic simulations indicate that the fracture energies at both the cathode|LBCO and LBCO|SE interfaces are higher than those at the cathode|SE interface, which reduces the extent of delamination. Mesoscale simulations indicate that, apart from increasing the fracture energy, decreasing the evolution of strain energy by lowering the elastic modulus of the interphase layer can also minimize the extent of delamination at the cathode|SE interface. However, the adoption of an interphase layer with high ionic conductivity is necessary to minimize the ohmic losses during operation at higher current densities. This study provides guidance on selecting interphase layers with specific properties and thicknesses to minimize both interfacial delamination and impedance growth.

LBCO↗
DOE OSTI2022

Surface-Functionalized Cellulose Nanocrystals as Nanofillers for Crosslinking Processes: Implications for Thermosetting Resins

Understanding the response of fillers in the epoxy resin crosslinking process and characterizing polymer–filler dynamics are the key features that guide the engineering of new thermosetting resin composites. Here, in this work, X-ray photon correlation spectroscopy (XPCS) is used as a thermal analysis tool to track the microscopic changes occurring during the cure of a functionalized cellulose nanocrystal (mCNC)–epoxy composite. In contrast, traditional methods such as differential scanning calorimetry (DSC) and curing rheology are used to understand the kinetics and properties on macroscopic length scales. Of interest is the influence of the mCNC on the curing kinetics and properties of the thermosetting resin. Two levels of modification (increasing hydrophobicity) were chosen to observe the effect of functionalization. Before cure, the highly functionalized CNC (mCNC3) shows a 44% increase in complex viscosity (η*), while the less functionalized CNC (mCNC2) shows a η* value similar to that of the neat resin. As the cure cycle progresses, results from DSC, rheology, and XPCS further show the enhancement in dispersion for mCNC3. The results show a clear difference in the maximum drift velocity, maximum heat flow, and complex viscosity during the ramp to the isothermal cure temperature (T cure ). Such results suggest that mCNC3 contains a well-dispersed network of particles due to the higher level of functionalization. During T cure , a transition in elastic modulus (G') occurs only for the highly functionalized CNC particle system. We believe that heat-induced aggregation occurs, and the crosslinked resin ultimately dominates the macroscopic properties of the final cured system for all samples. The results from the three techniques are in good agreement and showcase XPCS as a beneficial experimental tool for characterizing the microscopic dynamics of particulate-filled thermosetting resins. Hence, we envision this to be a fundamental curing study for the design of thermosetting resin composites.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Comparing the Effects of Side Chain Dipole–Dipole Interactions and Hydrogen Bonding on the Mechanical and Electrical Properties of Poly(3-hexylthiophene)

Poly(3-alkylthiophenes) are simple conjugated polymers with good electrical properties, but tend to be brittle, limiting their application. Here, we investigate how side chain modifications can improve their toughness without compromising their charge transport. Specifically, we compare a weak dipole–dipole interaction of ester groups with a stronger hydrogen-bonding interaction of the hydroxyl groups. Two copolymers with targeted 5 and 10 mol % ester-functionalized side chains were synthesized and hydrolyzed in the solid state to introduce hydroxyl groups. Both hydrolyzed polymers became insoluble in most organic solvents, providing a path to layer-by-layer solution processing. All polymers’ optical, thermal, structural, electrical, and mechanical properties were investigated. Optical spectroscopy revealed that functionalization at these low levels did not significantly affect aggregation or π–π stacking. Differential scanning calorimetry indicated reduced crystallinity in the functionalized copolymers compared to that of P3HT. Grazing-incidence wide-angle X-ray diffraction data showed that functionalization led to an increase in lamellar spacing without altering molecular orientation or π–π stacking. Mechanical testing highlighted that at the lower functionalization level, both ester and hydroxyl groups similarly enhanced toughness, suggesting that disorder, rather than the specific nature of the functional group, was responsible for these improvements. At the higher functionalization level, hydroxyl groups significantly increased the elastic modulus while also negatively impacting charge carrier mobility. This study suggests that with stronger hydrogen-bonding groups, only very small amounts can improve P3HT’s toughness. For a wider tunable range, it may be a better strategy to use weak interactions such as dipole–dipole interactions of ester groups.

36 MATERIALS SCIENCE↗
DOE OSTI2026

3D-Bioprinted Marine Bacteria for the Degradation of Polyhydroxybutyrate Bioplastics

The severe, long-lasting harm caused by plastic pollution to marine ecosystems and coastal economies has led to the development of biodegradable plastics; however, their limited decomposition in marine environments remains a challenge. Here, technologies are presented for creating 3D-bioprinted living materials as a proof of concept for bioplastic degradation, with specific use in marine environments. The approach developed here integrates the halotolerant bioplastic-degrading bacterium Bacillus sp. NRRL B- 14911 into alginate-based bio-ink to print an engineered living material (ELM) termed a “bio-sticker.” Quantification of bacteria viability reveals that bioprinted marine bacteria survive within biostickers for more than 3 weeks. The rate at which the biostickers degrade the bioplastic polyhydroxybutyrate (PHB) can be tuned by altering biosticker biomass concentration, bioplastic concentration, or incubation temperature. Biostickers that are transferred to a different PHB sample still retain high biodegradation activity, demonstrating their reusability. Strain sweep oscillatory tests demonstrate that the biostickers display predominantly viscoelastic behavior. Monotonic tensile tests indicate that the elastic modulus and the adhesion of the biostickers are not negatively impacted by bacteria growth or incubation temperature. This work paves the way for the development of ELMs to facilitate the inclusion of bioplastics within the blue economy, promoting the emergence of more sustainable and ecofriendly materials.

3D bioprinting↗