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Results for “bulk modulus”

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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Synthesis of Poly(ionic Liquid)s-block-poly(methyl Methacrylate) Copolymer-Grafted Silica Particle Brushes with Enhanced CO 2 Permeability and Mechanical Performance

Poly(ionic liquid) (PIL)-based block copolymers are of particular interest as they combine the specific properties of PILs with the self-assembling behaviors of block copolymers, broadening the range of potential applications for PIL-based materials. In this work, three particle brushes: SiO 2 -g-poly(methyl methacrylate) (PMMA), SiO 2 -g-PIL, and SiO 2 -g-PMMA-b-PIL were prepared through surface-initiated atom transfer radical polymerization. Unlike the homogeneous homopolymer particle brushes, the block copolymer particle brush SiO 2 -g-PMMA-b-PIL exhibited a bimodal chain architecture and unique phase-separated morphology, which were confirmed by size-exclusion chromatography and transmission electron microscopy. In addition, the influence of the introduction of the PMMA segment on the gas separation and mechanical performance of the PIL-containing block copolymer particle brushes were investigated. A significant improvement of Young’s modulus was observed in the SiO 2 -g-PMMA-b-PIL compared to the SiO 2 -g-PIL bulk films; meanwhile, their gas separation performances (CO 2 permeability and CO 2 /N 2 selectivity) were the same, which demonstrates the possibility of improving the mechanical properties of PIL-based particle brushes without compromising their gas separation performance.

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

Flexural strength of a conventionally processed and additively manufactured debased 94% alumina

Mechanical strength of a 94 wt% debased alumina was measured using ASTM-C1161 specimens fabricated via conventional and lithography-based ceramic manufacturing (LCM) methods. The effects of build orientation and a 1500°C wet hydrogen fire added to the LCM firing sequence on strength were evaluated. Additionally, a Weibull fit to the conventional flexural specimen data yielded 20 and 356 MPa for the modulus and characteristic strength, respectively. Weibull fits of the data from the LCM specimens yielded moduli between 7.5 and 11.3 and characteristics strengths between 333 and 339 MPa. A Weibull fit to data from LCM specimens subjected to the wet hydrogen fire yielded 14.2 and 376 MPa for the modulus and characteristic strength, respectively. The 95% confidence intervals for all Weibull parameters are reported. Average Archimedes bulk densities of LCM and conventional specimens were 3.732 and 3.730 g/cm 3 , respectively. Process dependent differences in surface morphology were observed in scanning electron microscope (SEM) images of specimen surfaces. SEM images of LCM specimen cross-sections showed alumina grain texture dependent on build direction, but no evidence of porosity concentrated in planes between printed layers. Fracture surfaces of LCM and conventionally processed specimens revealed hackle lines and mirror regions indicative of fracture initiation at the sample surface rather than the interior.

36 MATERIALS SCIENCE↗
DOE OSTI2022

In situ study on medium-range order evolution during the polyamorphous phase transition in a Pd-Ni-P nanostructured glass

Engineering multiscale structural hierarchies in glassy alloys enable a broad spectrum of potential applications. Metallic glasses were born in hierarchical structures from atomic-to-nanometer scales. However, the frozen-in structures in traditional metallic glasses prepared by rapid quenching techniques are challenging to tailor. Here, we show that a Pd 40 Ni 40 P 20 bulk nanostructured glass of polyamorphous interfacial structures was prepared by inert-gas condensation with a laser evaporation source, and its multiscale structures could be engineered. In-situ scattering experiment results reveal polyamorphous phase transitions occurred in the interfacial regions, which are accompanied by the evolution of medium-range order and the nanoscale heterogeneous structures during the condensation process of glassy nanoparticles under high pressure and the following heating process. Moreover, changes in the cluster connectivity resulting from repacking of the local ordering induced by pressure and temperature could be observed. The thermophysical and mechanical properties, including boson peaks, hardness, and elasticity modulus, could be changed as a function of heat-treatment parameters. In conclusion, our findings would shed light on the synthesis of bulk nanostructured glassy alloys with tailorable thermodynamic and dynamical behavior as well as mechanical properties based on the understanding of metastability for polyamorphous interfacial phases.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Peridynamic modeling of cementitious materials for nuclear waste management

Radioactive and hazardous waste generated from fuel processing plants, nuclear reactors, and hospitals, requires effective management strategies. Cementitious materials are widely applied for these needs, serving as structural materials, reactive barriers, or waste forms. In these applications cracking poses a significant risk to performance, driven by inconsistent shrinkage of the components and the varying strength and permeability of their interfaces. Traditional modeling approaches face challenges in representing the complex fracture behavior of cementitious materials due to the reliance on spatial derivatives and difficulties with mesh generation. Here, to overcome these limitations, we employ peridynamics, a novel continuum mechanics formulation that uses integrals to describe mechanical equilibrium, avoiding discontinuities associated with traditional methods. Through incorporation of a bi-linear softening model and quasistatics, an experimentally validated model for Portland cement concrete samples was created. Mechanical parameters, including compressive strength and elastic modulus were validated and variation due to aggregate packing was evaluated. Additionally, sensitivity analysis of the peridynamic parameters to the bulk material properties was established. The results lay the groundwork for evaluating the impact of unique conditions of cementitious waste forms that can be assessed to improve the reliability of waste management strategies.

Aggregates↗
DOE OSTI2026

Nonlocal Effect of Percolated Particle Networks on Viscoelasticity of Polymer–Filler Nanocomposites: A Mesoscale Simulation Study

With nanoparticles (NPs) as fillers, polymer nanocomposites (PNCs) usually exhibit enhanced mechanical properties. However, a direct connection between the microscopic structural relaxation and macroscopic mechanical properties of PNCs remains to be established. To investigate the micro-to-macro connection, we develop a mesoscale model, in which the NPbridging polymer chains are represented by a dynamic bonded interaction between NPs, and the bulk polymer matrix is implicitly modeled by overdamped Langevin dynamics. Extensive equilibrium simulations are performed to quantify the microscopic dynamics of model PNCs. Systematic analyses of modified Rouse dynamics, dynamic structure factor, and relaxation modulus uncover that the microscopic relaxation dynamics of PNCs are significantly decelerated across different length scales because of nonlocal effects of percolated particle networks a phenomenon that has not been adequately captured in prior simulation studies. We find that NPvolume- fraction and NP-bonding-energy barrier are the two critical variables that affect bulk viscoelasticity the most. The proposed mesoscale model is versatile and provides a powerful framework for studying structure−property relations of different PNCs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Deep-Learning Interatomic Potential Connects Molecular Structural Ordering to the Macroscale Properties of Polyacrylonitrile

Polyacrylonitrile (PAN) is an important commercial polymer, bearing atactic stereochemistry resulting from nonselective radical polymerization. As such, an accurate, fundamental understanding of governing interactions among PAN molecular units is indispensable for advancing the design principles of final products at reduced processability costs. While ab initio molecular dynamics (AIMD) simulations can provide the necessary accuracy for treating key interactions in polar polymers, such as dipole–dipole interactions and hydrogen bonding, and analyzing their influence on the molecular orientation, their implementation is limited to small molecules only. Herein, we show that the neural network interatomic potentials (NNIPs) that are trained on the small-scale AIMD data (acquired for oligomers) can be efficiently employed to examine the structures and properties at large scales (polymers). NNIP provides critical insight into intra- and interchain hydrogen-bonding and dipolar correlations and accurately predicts the amorphous bulk PAN structure validated by modeling the experimental X-ray structure factor. Furthermore, the NNIP-predicted PAN properties, such as density and elastic modulus, are in good agreement with their experimental values. Overall, the trend in the elastic modulus is found to correlate strongly with the PAN structural orientations encoded in the Hermans orientation factor. In conclusion, this study enables the ability to predict the structure–property relations for PAN and analogues with sustainable ab initio accuracy across scales.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Electrical and Elastic Properties of Individual Single-Layer Nb 4 C 3 T x MXene Flakes

2D carbides and nitrides (MXenes) are widely recognized for their exceptional promise for numerous applications. However, physical property measurements of their individual monolayers remain very limited despite their importance for revealing the intrinsic physical properties of MXenes. The first mechanical and electrical measurements of individual single-layer flakes of Nb 4 C 3 T x MXene, which are prepared via an improved synthetic method are reported. Characterization of field-effect transistor devices based on individual single-layer Nb 4 C 3 T x flakes shows an electrical conductivity of 1024 ± 165 S cm -1 , which is two orders of magnitude higher than the previously reported values for bulk Nb 4 C 3 T x assemblies, and an electron mobility of 0.41 ± 0.27 cm 2 V -1 s -1 . Atomic force microscopy nanoindentation measurements of monolayer Nb 4 C 3 T x membranes yield an effective Young's modulus of 386 ± 13 GPa, assuming a membrane thickness of 1.26 nm. This is the highest value reported for nanoindentation measurements of solution-processable 2D materials, revealing the potential of Nb 4 C 3 T x as a primary component for various mechanical applications. In conclusion, the agreement between the mechanical properties of 2D Nb 4 C 3 T x MXene and cubic NbC suggests that the extensive experimental data on bulk carbides could be useful for identifying new MXenes with improved functional characteristics.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Carburization Kinetics of Zircalloy-4 and Its Implication for Small Modular Reactor Performance

Carburization of cladding materials has long been a concern for the nuclear industry and has led to the restricted use of high-thermal conductivity fuels such as uranium carbides. With the rise of small modular reactors (SMRs) that frequently implement a graphite core-block, carburization of reactor components is once more in the foreground as a potential failure mechanism. To ensure commercial viability for SMRs, neutron-friendly cladding materials such as Zr-based alloys are required. In this work, the carburization kinetics of Zircaloy-4 (Zry-4), for the temperature range 1073–1673 K (covering typical operating temperatures and off-normal scenarios) are established. The following Arrhenius relationship for the parabolic constant describing ZrC growth is derived: Kp (in μm2/s) = 609.35 exp(−1.505 × 105/RT)). Overall, the ZrC growth is sluggish below 1473 K which is within the operational temperature range of SMRs. In all cases the ZrC that forms from solid state reaction is hypo-stoichiometric, as confirmed through XRD. The hardness and elastic modulus of carburized Zry-4 are also examined and it is shown that despite the formation of a ZrC layer, C ingress in the Zry-4 bulk does not impact the mechanical response after carburization at 1073 K and 1473 K for 96 h.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Effect of grain size on iron-boride nanoglasses

Metallic nanoglasses are made of amorphous grains that are separated by lower-density amorphous boundaries, which have been proposed to enhance plasticity through the deflection of cracks and shear bands at interfaces. It has been difficult to experimentally control grain size and interfacial structure to understand their roles in plastic deformation. Here, we fabricate bulk nanoglasses via compaction and sintering of colloidally synthesized amorphous iron-boride nanoparticles. These nanoglasses have amorphous grains with diameters from 116nm to 576nm and were tested using nanoindentation and micropillar compressions. The nanoglass with a grain size of 576 nm shows the highest elastic modulus and hardness of 101 GPa and 7.4GPa, respectively. Transmission electron microscopy reveals that nanocrystals form within the nanoglasses during compaction. Higher nanocrystal density correlates with higher nanoparticle crystallization enthalpy, an increase in plasticity, and a decrease in yield strength. Plastic strain of 5.0%, yield strength of 3.8GPa, and ultimate compressive strength of 2.7–3.8GPa were achieved. Here we show that the compaction of colloidal metallic glass nanoparticles results in robust bulk samples, with mechanical properties similar to that of other iron-based bulk metallic glasses.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Probing the elastic modulus and hardness of superionic boron cluster solid electrolytes

Polyhedral borane salts are highly tunable compounds with the potential to be used as solid electrolytes due to their high Li and Na superionic conductivity and relatively wide electrochemical stability window. In considering their application to all solid-state batteries, their mechanical properties play a critical role in their operation due to stresses the solid electrolyte is subjected to during battery operation. Density functional theory (DFT) calculations have provided an initial assessment of bulk and elastic moduli for some selected boron cluster solid electrolytes, but direct measurements are still scarce. Here, in this paper, we report the elastic moduli and hardnesses of LiCB 11 H 12 , LiCB 9 H 10 , NaCB 11 H 12 , and NaCB 9 H 10 for the first time using nanoindentation continuous stiffness method (CSM) measurements under inert atmosphere. Experimental modulus values ranging 8.8–12.3 GPa and hardness values ranging 0.15–0.38 GPa are lower than that of other inorganic solid-state electrolytes such as oxide- and sulfide-based solid electrolytes. DFT calculations on the expected moduli of these compounds are also presented and discussed. Analysis of the indentation plasticity index reveals that these compounds have higher plasticity index compared to other common oxide and sulfide solid electrolytes. According to the calculated Pugh's ratio, all compounds in this study except LiCB 11 H 12 are considered ductile.

25 ENERGY STORAGE↗
DOE OSTI2024

Analysis of the turbostratic structures in PAN-based carbon fibers with wide-angle x-ray diffraction

Carbon fiber (CF) is a versatile material renowned for its excellent mechanical, thermal, and electrical properties. Polyacrylonitrile (PAN)-based CFs dominate the market due to their high tensile strength, rendering them suitable for structural applications in a wide variety of applications ranging from sporting goods to aerospace. Over five decades of commercial development of PAN-based CF has resulted in a range of varieties with different tensile moduli and tensile strengths. The microstructures, nanostructures, and crystal structures of PAN-based CF play pivotal roles in the macroscale properties of this material. In particular, the crystal structure and crystallite orientation in CF is closely related to the mechanical properties. The crystal structure of PAN-based CF generally consists of turbostratic carbon, which is a disordered form of graphite, the characteristics of which can be effectively characterized in a bulk format through wide-angle x-ray diffraction (WAXD). In this work, we employed a three-part approach to the analysis of WAXD patterns collected from four intermediate modulus PAN-based CFs. The approach incorporates a Scherrer analysis, a Debye analysis, and an orientational analysis to provide precise estimates of crystallite sizes, crystallite distributions, and crystallite orientations with the fiber axis. Furthermore, the results presented here suggest that intermediate modulus PAN-based CF mostly consists of small turbostratic crystallites (<4 nm), with larger crystallites having increased orientation with the fiber axis. The results here imply the presence of curvature and/or wrinkling of the turbostratic layers within the CF structure.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Epoxy Coating of Biofiber: An Effective Modifier of Biofiber Physical and Flow Properties for Improved Tensile Behavior of Biofiber-Reinforced Biocomposite

Biocomposites combine renewable, plant-based fibers with degradable polymers and are an attractive option for sustainable, lightweight, and cost-effective materials with a low carbon footprint, especially for large-scale additive manufacturing. One of the major challenges in the widespread adoption of biocomposites is that their mechanical performance is significantly inferior to that of synthetic composites. Surface treatment is a common and effective technique to improve the mechanical properties of the biofibers used in biocomposites. This study aims to investigate the physical and flow properties of surface-treated biofibers, as well as the tensile properties of their PLA-based biocomposite, to gain insights into how surface treatment changes the fiber‘s characteristics and biocomposite‘s mechanical properties. Surface treatment was created using a two-component epoxy system by reacting poly(bisphenol A-co-epichlorohydrin) glycidyl end-capped (PBG) and dicyandiamide (DICY). The treatment was tested on two different biofibers (loblolly pine and corn stover fibers) with three different PBG/DICY molar ratios (0.25, 0.5, and 2). Results showed that surface-treated fibers improved the tensile strength and Young‘s modulus of the biocomposites. Loblolly pine biocomposites from fibers treated with a PBG/DICY ratio of 0.25 exhibited the best tensile properties. The surface treatment resulted in a more loosely dispersed fiber bulk structure, as evidenced by less fiber agglomeration into smaller particle sizes, higher fiber sphericity, and lower loose bulk density. This can enhance stress distribution and the overall mechanical performance of the biocomposites. Additionally, surface-treated fibers exhibited better dynamic flow properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Mechanics of vitrimer particle compression and fusion under heat press

The compression and fusion of vitrimer particles is a fundamental problem underlying the recycling of vitrimers. Incomplete particle compression can lead to voids in the fused vitrimer, thereby impacting its mechanical property. In this work, we present a two-dimensional finite element model to capture the interplay of multiple complex mechanisms including random particle packing, large deformation, inter-particle contact, thermally activated bulk stress relaxation, and interface healing. Specifically, we focus on understanding two key components of this problem: i) evolution of porosity during compression and fusion of randomly packed vitrimer particles, and ii) effective tensile modulus and strength of fused vitrimer. Using the finite element model, we first show that using smaller particles can reduce the porosity in the fused vitrimer, which only slightly increases the effective modulus, but the increase in tensile strength is more pronounced. In addition, under the same processing conditions, particles with mixed sizes can achieve better densification and higher tensile strength after fusion than uniformly sized particles with the same average radius. Regarding the effects of processing conditions, we discuss how the porosity and effective modulus of the fused vitrimer depend on the processing time, temperature and pressure, and find a general trend consistent with experimental observations, i.e. longer processing time, higher temperature or higher pressure can lead to lower porosity and higher modulus of the fused vitrimer. Finally, the theoretical insights towards the compression and fusion process as well as the simulation framework can be useful in optimizing the powder-based heat press process of vitrimer and its composites.

42 ENGINEERING↗
DOE OSTI2021

Simulated Adhesive Response to Aging (CRADA 453 Final Report)

The goal of this project was to develop a suite of molecular models to investigate adhesive performance as a result of the presence of different levels of moisture. These different levels of moisture are accepted in the adhesives community to represent different states of aging. First, our team modeled the adhesive’s crosslinked structure. Next, we modeled adding water to the crosslinked structure and used high performance computing resources to simulate water diffusion through the bulk adhesive and possible sites for chain scission. Finally, we modeled the response of the simulated adhesive to tensile loads at various levels of moisture content. These simulations were validated by experimental characterization by the industry partner. We found that the Young’s modulus of the adhesive decreased by about 30% when the water content increased to 3 wt.%. Our simulations also identified the likely site where the polymer chain could break. Our integration of molecular level simulations and mechanical property predictions using high performance computing with experimental studies of a hydrated epoxy system has yielded fundamental insights that will help industry advance lightweight joining technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The mechanical behavior of metal-halide perovskites: Elasticity, plasticity, fracture, and creep

Wide ranging mechanical properties — elasticity, plasticity, fracture, and creep — most relevant to the mechanical reliability of perovskite solar cells (PSCs) are systematically investigated. High quality bulk single-crystals of the commonly studied metal-halide perovskites (MHPs) relevant to PSCs are fabricated and studied: CH 3 NH 3 PbBr 3 (MAPbBr 3 ) and CH 3 NH 3 PbI 3 (MAPbI 3 ). The first direct measurement of MHP Young's modulus (E) using uniaxial compression reveals E <100> of 13.1 ± 1.3 and 10.6 ± 1.0 GPa for MAPbBr 3 and MAPbI 3 , respectively. Further, the Vickers micro-hardness H (100) of MAPbBr 3 and MAPbI 3 is 0.54±0.02 GPa and 0.76±0.05 GPa, respectively. The Vickers micro-indentation fracture toughness K IC of MAPbBr 3 and MAPbI 3 is estimated at 0.20±0.03 MPa∙m 0.5 and 0.18±0.03 MPa∙m 0.5 , respectively. The stress-exponent, n, extracted from nanoindentation creep data is ~8 and ~10 for MAPbBr 3 and MAPbI 3 , respectively. The trends in these properties are discussed. These properties are best estimates and are recommended for use in future mechanical behavior and reliability analyses of MHPs and PSCs.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Acoustic velocities, elasticity, and pressure-induced elastic softening in compressed neodymium

For the first time, the acoustic velocities and elasticity of double hexagonal close-packed neodymium (Nd) were measured at high pressure using ultrasonic interferometry in conjunction with synchrotron X-ray techniques. Here, both the compressional and shear wave velocities increased with an increase in pressure of up to ~5.4 GPa before they exhibited almost constant values upon further compression. This pressure-induced elastic wave velocity softening can be attributed to the structural instability in dhcp-Nd. From the current sound velocities and density data, we obtained new bulk and shear moduli as well as their pressure dependence for polycrystalline dhcp-Nd, yielding $B_0$=33.2(9) GPa, $G_0$=14.1(5) GPa, $\partial$$B/$$\partial$$P$ = 3.6 (4) and $\partial$$=G/$$\partial$$P$ = 1.3 (2) while other elasticity-related/mechanical properties, including Young's modulus, Debye temperature, Poisson's ratio, and Grüneisen parameter, which are important parameters for the application of Nd in extreme environments, were also derived.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Universal L - 3 finite-size effects in the viscoelasticity of amorphous systems

We present a theory of viscoelasticity of amorphous media, which takes into account the effects of confinement along one of three spatial dimensions. The framework is based on the nonaffine extension of lattice dynamics to amorphous systems, or nonaffine response theory. The size effects due to the confinement are taken into account via the nonaffine part of the shear storage modulus G'. The nonaffine contribution is written as a sum over modes in k-space. With a rigorous argument based on the analysis of the k-space integral over modes, it is shown that the confinement size L in one spatial dimension, e.g., the z axis, leads to a infrared cutoff for the modes contributing to the nonaffine (softening) correction to the modulus that scales as L -3 . Corrections for finite sample size D in the two perpendicular dimensions scale as ~(L/D) 4 , and are negligible for L«D. For liquids it is predicted that G'~L -3 is in agreement with a previous more approximate analysis, whereas for amorphous materials G'~G' bulk +βL -3 . For the case of liquids, four different experimental systems are shown to be very well described by the L-3 law. The theory can also explain previous simulation data of confined jammed granular packings.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

A precision test of averaging in AdS/CFT

We reconsider the role of wormholes in the AdS/CFT correspondence. We focus on Euclidean wormholes that connect two asymptotically AdS or hyperbolic regions with $\mathbb{S}$ 1 × $\mathbb{S}$ d-1 boundary. There is no solution to Einstein’s equations of this sort, as the wormholes possess a modulus that runs to infinity. To find on-shell wormholes we must stabilize this modulus, which we can do by fixing the total energy on the two boundaries. Such a wormhole gives the saddle point approximation to a non-standard problem in quantum gravity, where we fix two asymptotic boundaries and constrain the common energy. Crucially the dual quantity does not factorize even when the bulk is dual to a single CFT, on account of the fixed energy constraint. From this quantity we extract a smeared version of the microcanonical spectral form factor. For a chaotic theory this quantity is self-averaging, i.e. well-approximated by averaging over energy windows, or over coupling constants. We go on to give a precision test involving the microcanonical spectral form factor where the two replicas have slightly different coupling constants. In chaotic theories this form factor is known to smoothly decay at a rate universally predicted in terms of one replica physics, provided that there is an average either over a window or over couplings. We compute the expected decay rate for holographic theories, and the form factor from a wormhole, and the two exactly agree for a wide range of two-derivative effective field theories in AdS. This gives a precision test of averaging in AdS/CFT. Our results interpret a number of confusing facts about wormholes and factorization in AdS and suggest that we should regard gravitational effective field theory as a mesoscopic description, analogous to semiclassical mesoscopic descriptions of quantum chaotic systems.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗