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At least 37 records · Page 2

On the temperature and density dependence of dislocation drag from phonon wind

At extreme strain rates, where fast moving dislocations govern plastic deformation, anharmonic phonon scattering imparts a drag force on the dislocations. In this paper, we present calculations of the dislocation drag coefficients of aluminum and copper as functions of temperature and density. We discuss the sensitivity of the drag coefficients to changes in the third-order elastic constants with temperature and density.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Resonant ultrasound spectroscopy for crystalline samples containing initial strain

Resonant ultrasound spectroscopy (RUS) is a mature and robust technique for the nondestructive characterization of the elastic properties of solids capable of providing the elastic constants of anisotropic crystalline solids. The traditional method is based on assuming that the solid is linear elastic and, therefore, obeys a linearized Hookean constitutive relationship (Hooke’s law). In this work, an alternative constitutive law is provided that allows for an initial strain or prestrain to be present stemming from residual stress. Then, the constitutive relationship is integrated into the RUS framework. The model is demonstrated using a realistic prestrain field obtained by simulating shot-peening processing of a polycrystalline Cu sample. The sensitivity of the resonances to the developed prestrain is established and discussed. This work allows researchers to consider the influence of initial strain or residual stress in their samples and the potential influence on accurate elastic constant estimates. The model also supports the potential of RUS for the nondestructive characterization of prestrain in materials.

42 ENGINEERING↗

An Eulerian crystal plasticity framework for modeling large anisotropic deformations in energetic materials under shocks

Here, this paper demonstrates a novel Eulerian computational framework for modeling anisotropic elastoplastic deformations of organic crystalline energetic materials (EM) under shocks. While Eulerian formulations are advantageous for handling large deformations, constitutive laws in such formulations have been limited to isotropic elastoplastic models, which may not fully capture the shock response of crystalline EM. The present Eulerian framework for high-strain rates, large deformation material dynamics of EM incorporates anisotropic isochoric elasticity via a hypo-elastic constitutive law and visco-plastic single-crystal models. The calculations are validated against atomistic calculations and experimental data and benchmarked against Lagrangian (finite element) crystal plasticity computations for shock-propagation in a monoclinic organic crystal, octahydro-1,3,5,7-tetranitro-1,3,5,7 tetrazocine (β-HMX). The Cauchy stress components and the resolved shear stresses calculated using the present Eulerian approach are shown to be in good agreement with the Lagrangian computations for different crystal orientations. The Eulerian framework is then used for computations of shock-induced inert void collapse in β-HMX to study the effects of crystal orientations on hotspot formation under different loading intensities. The computations show that the hotspot temperature distributions and the collapse profiles are sensitive to the crystal orientations at lower impact velocities (viz., 500 m/s); when the impact velocity is increased to 1000 m/s, the collapse is predominantly hydrodynamic and the role of anisotropy is modest. The present methodology will be useful to simulate energy localization in shocked porous energetic material microstructures and other situations where large deformations of single and polycrystals govern the thermomechanical response.

42 ENGINEERING↗

Accelerated testing of a filled elastomer in vacuum

A program was conducted to evaluate an in situ dynamic modulus measurement on a solid propellant exposed to vacuum environment. The prediction of long-term vacuum exposure effects is examined.

Evans, M. L.↗

Rheological and Structural Properties of k‐Carrageenan/Xanthan Gum Gummies Architected With a New Natural Additive

ABSTRACT Biohybrids (BHs)based on bentonite and anthocyanins can be produced as alternatives to synthetic colorants. However, no information is available on the interaction of biohybrid with food system. This research studies the rheological properties of gummies containing k‐carrageenan and xanthan gum incorporated with a BH. The incorporation of BH (≤ 2% w/w) increased the flow consistency index and shear thinning effect in melted gummies at 85°C. During cooling from 90°C to 25°C, the presence of BH altered the sol–gel transition temperature typical in carrageenan systems, probably by the formation of carrageenan complexes. At 25°C, all gummies had a solid‐like response with elastic modulus ( G ') higher than viscous modulus ( G "). G ' values increased linearly with BH concentration, and the linear viscoelastic region and breaking strain decreased with BH concentration, indicating that this natural additive acted as a reinforcing material.

Valencia, German Ayala [Department of Chemical and↗

Multidimensional Rietveld refinement of high-pressure neutron diffraction data of PbNCN

High-pressure neutron powder diffraction data from PbNCN were collected on the high-pressure diffraction beamline SNAP located at the Spallation Neutron Source (SNS) of Oak Ridge National Laboratory (Tennessee, USA). The diffraction data were analyzed using the novel method of multidimensional (two dimensions for now, potentially more in the future) Rietveld refinement and, for comparison, employing the conventional Rietveld method. To achieve two-dimensional analysis, a detailed description of the SNAP instrument characteristics was created, serving as an instrument parameter file, and then yielding both cell and spatial parameters as refined under pressure for the first time for solid-state cyanamides/carbodiimides. The bulk modulus B 0 = 25.1 (15) GPa and its derivative B ′ 0 = 11.1 (8) were extracted for PbNCN following the Vinet equation of state. Surprisingly, an internal transition was observed beyond 2.0 (2) GPa, resulting from switching the bond multiplicities (and bending direction) of the NCN 2− complex anion. The results were corroborated using electronic structure calculation from first principles, highlighting both local structural and chemical bonding details.

Meinerzhagen, Yannick↗

Lattice Design and Advanced Modeling to Guide the Design of High-Performance Lightweight Structural Materials

Lightweight structural materials are required to increase the mobility of fission batteries. The materials must feature a robust combination of mechanical properties to demonstrate structural resilience. The primary objective of this project is to produce lightweight structural materials whose strength-to-weight ratios exceed those of the current widely used structural materials such as 316L stainless steels (316L SS). To achieve this, advanced modeling and simulation tools were employed to design lattice structures with different lattice parameters and different lattice types. A process was successfully developed for transforming lattice-structures models into Multiphysics Object Oriented Simulation Environment (MOOSE) inputs. Finite element modeling (FEM) was used to simulate the uniaxial tensile testing of the lattice-structured parts to investigate the stress distribution at a given displacement. The preliminary results showed that the lattice-structured sample displayed a lower Young’s modulus in comparison with the solid material and that the unit cell size of the lattice had a minimal effect. The novelty here is to apply up-front modeling to determine the best structure for the application before actually producing the sample. The approach of using modeling as a guiding tool for preliminary material design can significantly save time and cost for material development.

36 MATERIALS SCIENCE↗

Cell wall elasticity: I. A critique of the bulk elastic modulus approach and an analysis using polymer elastic principles

The traditional bulk elastic modulus approach to plant cell pressure-volume relations is inconsistent with its definition. The relationship between the bulk modulus and Young's modulus that forms the basis of their usual application to cell pressure-volume properties is demonstrated to be physically meaningless. The bulk modulus describes stress/strain relations of solid, homogeneous bodies undergoing small deformations, whereas the plant cell is best described as a thin-shelled, fluid-filled structure with a polymer base. Because cell walls possess a polymer structure, an alternative method of mechanical analysis is presented using polymer elasticity principles. This initial study presents the groundwork of polymer mechanics as would be applied to cell walls and discusses how the matrix and microfibrillar network induce nonlinear stress/strain relationships in the cell wall in response to turgor pressure. In subsequent studies, these concepts will be expanded to include anisotropic expansion as regulated by the microfibrillar network.

Plants/chemistry/cytology/ultrastructure↗

Lattice Structured Lightweight Structural Materials

The development of lightweight structural materials is crucial for enhancing the performance and deployment feasibility of fission batteries. This study aims to produce lightweight structural materials whose strength-to-weight ratios exceed those of current widely used structural materials. To achieve this, advanced modeling and simulation tools were employed to design lattice structures with different lattice parameters and different lattice types. A process was successfully developed for transforming lattice-structured models into Multiphysics Object Oriented Simulation Environment (MOOSE) inputs. Finite element modeling (FEM) was used to simulate the uniaxial tensile testing of the lattice-structured parts to investigate the stress distribution at a given displacement. The modeling results showed that the lattice-structured sample displayed a lower Young’s modulus in comparison to the solid material; the increase in solid shell thickness and blend radius enhances the mechanical performance; and the effect of unit cell size on macro scale stress is minimal. Tensile testing was conducted on the solid and lattice-structured materials fabricated by laser powder bed fusion (LPBF) additive manufacturing. The experimental results agreed well with the model prediction. The approach of using modeling as a guiding tool for preliminary material design can significantly save time and cost for new material development.

lightweight material↗

Dynamic measurement of bulk modulus of dielectric materials using a microwave phase shift technique

A microwave Doppler shift technique was developed for measuring the dynamic bulk modulus of dielectric materials such as solid propellants. The system has a demonstrated time resolution on the order of milliseconds and a theoretical spatial resolution of a few microns. Accuracy of the technique is dependent on an accurate knowledge of the wavelength of the microwave in the sample being tested. Such measurement techniques are discussed. Preliminary tests with two solid propellants, one non-aluminized and one containing 16% aluminum, yielded reasonable, reproducible results. It was concluded that with refinements the technique holds promise as a practical means for obtaining accurate dynamic bulk modulus data over a variety of transient conditions.

Barker, B. J.↗

Closing the Loop on Automotive Carbon Fiber Prepreg Manufacturing Scrap

The project demonstrated how to “close the loop” on carbon fiber by integrating industrial carbon fiber scrap into new functional components in an automotive lightweighting application. The project serves as a validation of discontinuous recycled carbon fiber in a commercial context, while generating comprehensive material data throughout the production chain. To this end, the project exhibited increasing complexity as material evaluation progressed from benchtop to commercial scale through full-scale part production, with key material properties thoroughly characterized throughout the process. Of particular focus was the form of the fiber that was fed into compounding, as recycled fiber has historically been problematic to feed at commercial-scale. Carbon fiber is energy-intensive to manufacture, so reuse of existing fiber material can reduce costs and increase sustainability. Additionally, by integrating recovered short fiber into a thermoplastic, regrind processes can be used to provide feedstock for later generations of product. While regrind plastics are not “infinitely recyclable”, reusing the manufacturing scrap over several generations of products can greatly increase material sustainability and lower the fractional embodied energy of each successive product. As such, this project supports the IACMI technical goals of (1) 25% lower carbon fiber-reinforced polymer (CFRP) cost, (2) 50% reduction in CFRP embodied energy, and (3) 80% composite recyclability into useful products. The initial stage of the project involved down selecting surface treatment (sizing) chemistries. Sizing evaluations were performed on Vartega’s chemically recycled intermediate modulus fiber along with standard modulus dry scrap which was oversized with sizing provided by Michelman. More dramatic improvements from sizing were found on the standard rather than the intermediate modulus fibers. The strength of the chemically recycled individual fibers were evaluated by Michelman and ORNL through single fiber testing and found to be comparable to similarly evaluated virgin fibers. UDRI’s mechanical testing on injection molded test specimens identified similar mechanical properties and fiber distribution relative to benchmark specimens. Additional surface chemistry tests and visualizations were performed by the Colorado School of Mines to confirm close conformance between the benchmark and recycled-fiber specimens. As the mechanical test results exceeded the 80% threshold established as the go/no-go(GNG), the project scale was increased to use commercial-scale equipment that would both better characterize the manufacturing utility of the target product format and allow qualitative assessment of a complex commercial part. An upscaled compounding evaluation was performed with a 27 mm twin-screw compounding extruding using oversized standard modulus fibers that were formatted to improve bulk solids transfer. The project team anticipated that milestone mechanical benchmarks could be achieved given the favorable performance of the sized standard modulus material identified in the initial micro-compounding trials. While the mechanical performance did meet the milestone target for that phase of the project, mechanical properties for this standard modulus-based compound were still less than those of the Ford specification. To compare the performance, the project team oversized intermediate modulus dry fibers and compounded them with the project resin at BASF using a 40 mm compounder. Test specimen mechanical performance exceeded the targets laid out in both the project milestone and the Ford specification. A series of prototype parts were successfully molded, albeit with instances of short shot components due to the high thermal conductivity of the carbon fiber compared to glass fiber for which the prototype tool was designed for. The project demonstrated that recycled carbon fiber is a viable option in fiber reinforced compound, providing greatly increased strength and modulus for applications that require them. The “agglomerated” format that facilitated effective bulk solids transfer of recovered fiber showed promise for industrial application.

36 MATERIALS SCIENCE↗

Microscale mechanical property variations of Al-substituted LLZO: insights from compression testing and molecular dynamics simulations

Ceramic solid electrolytes based on LLZO (Li 7 La 3 Zr 2 O 12 ) are promising candidates for all-solid-state batteries due to their high ionic conductivity and good apparent stability vs. lithium metal, however they are prone to mechanical failure. Lithium metal intrusions, alongside cell stack pressure, transition polycrystalline solid electrolyte grains into a compressed state that promotes crack propagation and fracture. Here this work examines the mechanical response of Al-substituted LLZO to compressive forces by measuring ultimate strength under pillar compression with a flat punch tip. Failure modes characterized by in situ scanning electron microscopy show diverse splitting patterns arising from internal porosity, grain boundaries, and slip planes. Large correlated variations in compressive strength (0.93–2.63 GPa) and Young's modulus (72.1–150.97 GPa) are observed across microscale regions of the solid electrolyte. Molecular dynamics simulations of LLZO with different porosities describe the variation of compressive strength and Young's modulus, and enable a microscale porosity model to be fit accounting for Young's modulus reduction across the solid electrolyte. Overall, the results indicate the importance of microscale mechanical testing of ceramic solid electrolytes to identify preferential sites for mechanical degradation and Li intrusion, and ensure the robust design of all-solid-state lithium metal batteries.

25 ENERGY STORAGE↗

Analytic fits to atom-in-jellium shear modulus predictions

Fits to AJ shear modulus calculations from ρ0 to the limit of the corresponding AJ EOS table (usually 1000 ρ0), adjusted to reproduce STP shear modulus where possible. Fitting minimized the fractional difference, so low-pressure points would be reproduced accurately despite the wide-ranging tabulation. AJ calculations were at T=0. Isochoric variation G(T) has been small for all cases spot-tested so far, and may have either sign. The fitted equation usually matches the AJ data to within a few percent. Between numerical noise in the AJ calculation and probably-physical structure not captured by the equation, the deviation could be up to 20% in some places in most models, and 30% in a few. AJ does not capture structural phase transitions or phases stabilized by directional bonds, where the shear modulus may vary by a greater amount. Where possible, STP ρ,G were used as parameters, and low pressure AJ points were de-weighted or removed if necessary. Otherwise, such as where AJ fails to capture solid phases with a significantly different shear modulus, the AJ data were fitted as far down in pressure as possible, G0 was also fitted if necessary, and ρ0 was also adjusted if needed to keep G0>0. The resulting models are not intended for use at low pressure, though some are probably adequate for practical purposes

36 MATERIALS SCIENCE↗

Chemical Recycling of Polybutadiene Rubber with Tailored Depolymerization Enabled by Microencapsulated Metathesis Catalysts

The effective management of plastic waste streams to prevent plastic land and water pollution is a growing problem that is also one of the most important challenges in polymer science today. Polymer materials that are stable over their lifetime and can also be cheaply recycled or repurposed as desired could more easily be diverted from waste streams. However, this is difficult for most commodity plastics. It is especially difficult to conceive this with intractable, cross-linked polymers such as rubbers. In this work, we explore the utility of microencapsulated Grubbs’ catalysts for the in-situ depolymerization and reprocessing of polybutadiene (PB) rubber. Second-generation Hoveyda-Grubbs catalyst (HG2) contained within glassy thermoplastic microspheres can be dispersed in PB rubber below the microsphere’s glass transition temperature (T g ) without adverse depolymerization, evidenced by rubber with and without these microspheres obtaining similar shear storage moduli of ≈16 and ≈28 kPa, respectively. The thermoplastic’s T g can be used to tune the depolymerization temperature, via release of HG2 into the rubber matrix. For example, using poly(lactic acid) (PLA) vs polysulfone results in an 85 and 162 °C depolymerization temperature, respectively. Liquefaction of rubber to a mixture of small molecules and oligomers is demonstrated using a 0.01 mol % catalyst loading using PLA as the encapsulant. Furthermore, at that same catalyst loading, depolymerization occurs to a greater extent in comparison to two ex-situ approaches, including a conventional solvent-assisted method, where it occurs at roughly twice the extent at each given catalyst loading. In addition, depolymerization of the microsphere-loaded rubbers was demonstrated for samples stored under nitrogen for 23 days. Lastly, we show that the depolymerized products can be reprocessed back into solid rubber with a shear storage modulus of ≈32 kPa. Thus, we envision that this approach could be used to recycle and reuse cross-linked rubbers at the end of their product lifetime.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Pressureless sintered beta prime-Si3N4 solid solution: Fabrication, microstructure, and strength

Si3N4, AlN, and Al2O3 were used as basic constituents in a study of the pressureless sintering of beta prime-Si3N4 solid solution as a function of temperature. Y2O3-SiO2 additions were used to promote liquid-phase sintering. The sintered specimens were characterized with respect to density, microstructure, strength, oxidation, and thermal shock resistance. Density greater than 98 percent of theoretical was achieved by pressureless sintering at 1750 C. The microstructure consisted essentially of fine-grained beta prime-Si3N4 solid solution as the major phase. Modulus of rupture strengths up to 483 MPa were achieved at moderate temperature (1000 C), but decreased to 228 MPa at 1380 C. This substantial strength loss was attributed to a glassy grain boundary phase formed during cooling from the sintering temperature. The best oxidation resistance was exhibited by a composition containing 3 mol % Y2O3-SiO2 additives. Water quench thermal shock resistance was equivalent to that of reaction sintered silicon nitride but lower than hot-pressed silicon nitride.

Dutta, S.↗

Pressureless sintered beta-prime-Si3N4 solid solution - Fabrication, microstructure, and strength

Pressureless sintering of beta-prime-Si3N4 solid solution was studied as a function of temperature using Si3N4, A1N, and Al2O3 as basic constituents. Y2O3-SiO2 additions were used to promote liquid-phase sintering. The sintered specimens were characterized with respect to density, microstructure, strength, oxidation, and thermal shock resistance. Density greater than 98 percent of theoretical was achieved by pressureless sintering at 1750 C. The microstructure consisted essentially of fine-grained beta-prime-Si3N4 solid solution as the major phase. Modulus of rupture strengths up to 483 M Pa were achieved at moderate temperature (1000 C), but decreased to 228 M Pa at 1380 C. This substantial strength loss was attributed to a 'glassy' grain boundary phase formed during cooling from the sintering temperature. The best oxidation resistance was exhibited by a composition containing 3 mol % Y2O3-SiO2 additives. Water quench thermal shock resistance was equivalent to that of reaction sintered silicon nitride but lower than hot-pressed silicon nitride.

Dutta, S.↗

A free-standing lithium phosphorus oxynitride thin film electrolyte promotes uniformly dense lithium metal deposition with no external pressure

Lithium phosphorus oxynitride (LiPON) is an amorphous solid electrolyte that has been extensively studied over the last three decades. Despite the promise of pairing it with various electrode materials, LiPON’s rigidity and air sensitivity set limitations to understanding its intrinsic properties. We report a methodology to synthesize LiPON in a free-standing form that manifests remarkable flexibility and a Young’s modulus of ∼33 GPa. We use solid-state nuclear magnetic resonance and differential scanning calorimetry to quantitatively reveal the chemistry of the Li/LiPON interface and the presence of a well-defined LiPON glass-transition temperature of 207 °C. Combining interfacial stress and a gold seeding layer, our free-standing LiPON shows a uniformly dense deposition of lithium metal without the aid of external pressure. This free-standing LiPON film offers opportunities to study fundamental properties of LiPON for interface engineering for solid-state batteries.

25 ENERGY STORAGE↗

The shear modulus of the neutron star crust and nonradial oscillations of neutron stars

Shear moduli are calculated for bcc crystalline and rapidly quenched Coulomb solids produced by the Monte Carlo simulation method. The shear moduli are calculated up to the transition temperature and include the effects of thermal fluctuations. An effective shear modulus appropriate to an approximate 'isotropic' body is introduced. It is found that the values of the 'average shear modulus' for the quenched solids remain about the same as those for the corresponding bcc crystals, although the individual shear moduli of the former, disordered solids deviate considerably from the cubic symmetry of the latter. These results are applied to analyses of neutron star oscillations. It is found that the periods of the two interfacial modes are increased by about 10 percent compared to previous results, and that s-mode periods are increased by about 30 percent. The periods of the f and p modes are hardly affected at all. The surface g-mode periods are not greatly affected, while the t-mode periods are increased by 20-25 percent.

Strohmayer, T.↗