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DOE OSTI2024

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↗

DOE OSTI2015

Fabrication and characterization of GaN nanowire doubly clamped resonators

Gallium nitride (GaN) nanowires (NWs) have been intensely researched as building blocks for nanoscale electronic and photonic device applications; however, the mechanical properties of GaN nanostructures have not been explored in detail. The rigidity, thermal stability, and piezoelectric properties of GaN make it an interesting candidate for nano-electromechanical systems. We have fabricated doubly clamped GaN NW electromechanical resonators on sapphire using electron beam lithography and estimated the Young's modulus of GaN from resonance frequency measurements. For wires of triangular cross section with side ∼90 nm, we obtained values for the Young's modulus to be about 218 and 691 GPa, which are of the same order of magnitude as the values reported for bulk GaN. We also discuss the role of residual strain in the nanowire on the resonant frequency and the orientation dependence of the Young's modulus in wurtzite crystals.

36 MATERIALS SCIENCE↗

DOE OSTI2018

The effect of cell-size dispersity on the mechanical properties of closed-cell aluminum foam

Highlights: • The effect of cell-size dispersity on the Young’s modulus of foam was investigated through experiments and simulations • Crushing experiments were conducted on 27 foam specimens in order measure the relative Young’s modulus • Three types of numerical models, including monodispersed, bidispersed and polydispersed models were studied • The numerical convergence on the model size for different models was also studied • The difference among numerical results obtained from the three models was insignificant - Abstract: The mechanical properties of open-celled and closed-celled metallic foam are strongly influenced by the cellular microstructure and material properties of the base material from which the foam is made. The present study investigated the microstructure and mechanical properties of ALPORAS closed-cell Al foam. In particular, the effect of cell-size dispersity on the Young's modulus of foam was investigated through crushing experiments and numerical simulations. Crushing experiments were first conducted on two mutually perpendicular directions. Numerical models of varying cell-size dispersity and complexity were subsequently developed, including the monodispersed model that is based on the Kelvin structure, the bidispersed model, and the polydispersed model that is based on the random Laguerre tessellation algorithm. The numerical models were discretized using shell elements, and the simulations were conducted using the ABAQUS finite element method software. Relative Young's moduli with various relative densities were predicted, and the numerical convergence on the model size was studied accordingly. Numerical results obtained from all three numerical models developed were found to overestimate the experimental results by a factor of approximately 3. The difference between the numerical and experimental results can be attributed to the difference in detailed microstructural characteristics. Furthermore, the difference among numerical results obtained from the three models was insignificant.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Mechanical and Thermal Properties of Green Thermoplastic Elastomer Vulcanizate Nanocomposites Based on Poly (vinyl chloride) and Nitrile Butadiene Rubber Containing Organoclay and Rice Straw Natural Fibers

Green thermoplastic elastomer vulcanizates (GTPV) nanocomposites using poly (vinyl chloride) (PVC) and nitrile butadiene rubber (NBR) containing 5 wt% Cloisite 30B as an organoclay and various concentrations of rice straw natural fibers were made by melt mixing process and compression molding. The effect of used organoclay and various loadings of rice straw was monitored through using scanning electron microscopy (SEM), thermogravimetric analysis (TGA), tensile tests and rheological measurements. The morphological investigations revealed that the GTPV nanocomposites reinforced by rice straw natural fiber show a more rough fracture surfaces indicated the existence of some interactions between the natural fiber and polymer matrix. Thermal decomposition measurements revealed a higher thermal stability for GTPV nanocomposites containing higher rice straw natural fibers. The tensile test analysis suggested that there is an optimum value for the weight fraction of rice straw to enhance the Young’s modulus and tensile strength of the prepared GTPV nanocomposites up to 9 MPa and 35 MPa, respectively. The effect of rice straw loading on the Young’s modulus of the PVC/NBR/organoclay GTPV nanocomposites was predicted through using the parallel and series equations of modified Ji’s model. The results show that the theoretical model can precisely predict the variation of Young’s modulus with respect to the rice straw loading.

36 MATERIALS SCIENCE↗

DOE OSTI2020

EGS Collab Experiment 2: 4100 Foot Level Elastic Property Data

Static and dynamic elastic properties (Young's modulus, Shear Modulus, P-wave Modulus, and Poisson's Ratio) of amphibolites and rhyolites from the TV4100 and TH4100 boreholes at the Sanford Underground Research Laboratory (SURF). Elastic properties include Young's modulus, Poisson's ratio, shear modulus, and p-wave modulus. Raw data from the experiments and slides describing the experimental procedure and a summary of results are included, along with a readme file with additional definitions and information.

15 GEOTHERMAL ENERGY↗

DOE OSTI2018

Solution-Phase Synthesis of Silica Fibers and Their Use in Making Transparent High-Strength Silica-Polymer Composites

A solution-phase synthesis of silica fibers is demonstrated. Silica fibers with length up to 50 μm and diameter ≈ 300 nm were synthesized. Fiber structure was characterized by using scanning electron microscope (SEM), transmission electron microscope (TEM), Brunauer-Emmett-Teller (BET) surface area analysis, and Barrett-Joyner-Halenda (BJH) pore size and volume analysis. Fiber reinforced polymer composite films were made and investigated to demonstrate the use of these fibers as a reinforce material. A polymer composite film having 6% of silica fibers showed 38% and 16% increase in the Young's modulus and the yield point, respectively, when compared to the Young's modulus and yield point of the polymer alone. Finally, composite films had quite good visible transmittance (>90%).

36 MATERIALS SCIENCE↗

NASA NTRS1974

Physical property measurements of doped cesium iodide crystals

Mechanical and thermal property values are reported for crystalline cesium iodide doped with sodium and thallium. Young's modulus, bulk modulus, shear modulus, and Poisson's ratio were obtained from ultrasonic measurements. Young's modulus and the samples' elastic and plastic behavior were also measured under tension and compression. Thermal expansion and thermal conductivity were the temperature dependent measurements that were made.

Synder, R. S.↗

NASA NTRS2003

Mechanical characteristics of rat vibrissae: resonant frequencies and damping in isolated whiskers and in the awake behaving animal

We investigated the natural resonance properties and damping characteristics of rat macrovibrissae (whiskers). Isolated whiskers rigidly fixed at the base showed first-mode resonance peaks between 27 and 260 Hz, principally depending on whisker length. These experimentally measured resonant frequencies were matched using a theoretical model of the whisker as a conical cantilever beam, with Young's modulus as the only free parameter. The best estimate for Young's modulus was approximately 3-4 GPa. Results of both vibration and impulse experiments showed that the whiskers are strongly damped, with damping ratios between 0.11 and 0.17. In the behaving animal, whiskers that deflected past an object were observed to resonate but were damped significantly more than isolated whiskers. The time course of damping varied depending on the individual whisker and the phase of the whisking cycle, which suggests that the rat may modulate biomechanical parameters that affect damping. No resonances were observed for whiskers that did not contact the object or during free whisking in air. Finally, whiskers on the same side of the face were sometimes observed to move in opposite directions over the full duration of a whisk. We discuss the potential roles of resonance during natural exploratory behavior and specifically suggest that resonant oscillations may be important in the rat's tactile detection of object boundaries.

Vibration↗

DOE OSTI2015

Investigating size effects of complex nanostructures through Young-Laplace equation and finite element analysis

Analytical studies on the size effects of a simply-shaped beam fixed at both ends have successfully explained the sudden changes of effective Young's modulus as its diameter decreases below 100 nm. Yet they are invalid for complex nanostructures ubiquitously existing in nature. In accordance with a generalized Young-Laplace equation, one of the representative size effects is transferred to non-uniformly distributed pressure against an external surface due to the imbalance of inward and outward loads. Because the magnitude of pressure depends on the principal curvatures, iterative steps have to be adopted to gradually stabilize the structure in finite element analysis. Computational results are in good agreement with both experiment data and theoretical prediction. Furthermore, the investigation on strengthened and softened Young's modulus for two complex nanostructures demonstrates that the proposed computational method provides a general and effective approach to analyze the size effects for nanostructures in arbitrary shape.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Cavitation-Induced Stiffness Reductions in Quantum Dot–Polymer Nanocomposites

The elastic stiffness of two polymer nanocomposite systems is investigated. The nanoscale fillers comprise cadmium selenide (CdSe, ~4 nm) and cadmium selenide/cadmium sulfide (CdSe/CdS, ~13 nm) quantum dots (QDs). The QDs are embedded within an electrospun structural block copolymer, poly(styrene-ethylene-butylene-styrene) (SEBS). Tensile testing shows a monotonic decrease in the tensile Young's modulus with increasing partially phase-separated QD concentration; this is to be compared to corresponding nanocomposites reinforced with nanorod (NR) and tetrapod (TP)-SEBS nanocomposites which show a monotonic increase with particle loading. While most studies to date emphasize the increase in Young's modulus in polymer nanocomposites at higher reinforcement loadings, few focus on the tunability of the modulus from reductions in stiffness. The present work reveals up to an ~80% reduction in tensile Young's modulus with the addition of 5 vol % of QDs to electrospun SEBS. In this study, we sought mechanistic insight into this reduction in composite stiffness using a 2D lattice spring model. Simulation results reveal that the stiffness decrease with the addition of QD reinforcements is likely due to cavitation in the polymer in the vicinity of the QD aggregates arising from polymer debonding under tension. We anticipate that this study, performed with a commonly used structural rubber, may find use in designing polymer-matrix nanocomposite fibers with specific Young's moduli for applications requiring a tunable lower stiffness material.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Superior mechanical flexibility of phosphorene and few-layer black phosphorus

Recently, fabricated two dimensional (2D) phosphorene crystal structures have demonstrated great potential in applications of electronics. Mechanical strain was demonstrated to be able to significantly modify the electronic properties of phosphorene and few-layer black phosphorus. In this work, we employed first principles density functional theory calculations to explore the mechanical properties of phosphorene, including ideal tensile strength and critical strain. It was found that a monolayer phosphorene can sustain tensile strain up to 27% and 30% in the zigzag and armchair directions, respectively. This enormous strain limit of phosphorene results from its unique puckered crystal structure. We found that the tensile strain applied in the armchair direction stretches the pucker of phosphorene, rather than significantly extending the P-P bond lengths. The compromised dihedral angles dramatically reduce the required strain energy. Compared to other 2D materials, such as graphene, phosphorene demonstrates superior flexibility with an order of magnitude smaller Young's modulus. This is especially useful in practical large-magnitude-strain engineering. Furthermore, the anisotropic nature of phosphorene was also explored. We derived a general model to calculate the Young's modulus along different directions for a 2D system.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2016

Carbon Composite Microelectromechanical Systems (CMEMS)

Pyrolyzed carbon as a mechanical material is promising for applications in harsh environments. In this work, we characterized the material and developed novel processes for fabricating carbon composite micro-electromechanical systems (CMEMS) structures. A novel method of increasing Young's modulus and the conductivity of pyrolyzed AZ 4330 was demonstrated by loading the films with graphene oxide prior to pyrolysis. By incorporating 2 wt.% graphene stiffeners into the film, a 65% increase in Young's modulus and 11% increase in conductivity were achieved. By reactive ion etching pyrolyzed blanket AZ 50XT thick film photoresist, a high aspect ratio process was demonstrated with films >7.5um thick. Two novel multi-level, volume-scalable CMEMS processes were developed on 6" diameter wafers. Young's modulus of 23 GPa was extracted from nanoindentation measurements of pyrolyzed AZ 50XT films. The temperature-dependent resistance was characterized from room temperature to 500C and found to be nearly linear over this range. By fitting the results of self-heated bridges in an inert ambient, we calculated that the bridges survived to 1000C without failure. Transmission electron microscopy (TEM) results showed the film to be largely amorphous, containing some sub-micrometer sized graphite crystallites. This was consistent with our Raman analysis, which also showed the film to be largely sp 2 bonded. The calculated average density of pyrolyzed AZ 4330 films was 1.32 g/cm 2 . Thin level of disorder and the conductivity of thin film resistors were found to unchanged by 2Mrad gamma irradiation from a Co 60 source. Thin film pyrolyzed carbon resistors were hermetically sealed in a nitrogen ambient in 24-pin dual in-line packages (DIP's). The resistance was measured periodically and remained constant over 6 months' time.

36 MATERIALS SCIENCE↗

DOE OSTI2019

Cellulose nanocrystal-reinforced poly(5-triethoxysilyl-2-norbornene) composites

Here, we demonstrate the reinforcement of a previously inaccessible norbornene-silane with a stiff, bio-based nanofiller. Poly(5-triethoxysilyl-2-norbornene) (PTESN), a glassy and thermally stable polymer, was combined with cellulose nanocrystals (CNCs) and solvent cast from toluene to form reinforced materials. Composite films showed excellent translucency and no visible aggregation, which was supported by scanning electron micrographs that showed no signs of CNC aggregation within the polymer matrix. Reinforcement was evident at the moderate loading of 5 wt% CNC, showing a statistically significant enhancement for Young's modulus and even greater reinforcement for 20 wt% CNC loading for Young's modulus (540 MPa vs. 970 MPa) and storage modulus at 25 °C (400 MPa vs. 1200 MPa). We anticipate that there is a strong interaction between the polymer and CNC filler based upon the increase of thermal degradation temperature of the CNCs increasing, for example from 278 °C to 295 °C at 10 wt% CNCs. These interactions were probed via solid-state NMR, which suggests that no covalent bonding occurs between the triethoxylsilyl substituents of the polymer and the CNCs. We therefore hypothesize that hydrogen bonding interactions between PTESN and CNCs are responsible for the increased thermal stability and reinforcement of the polymer material.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2015

Mechanical properties of phosphorene nanoribbons and oxides

Mechanical properties of phosphorene nanoribbons and oxides are investigated by using density functional theory. It is found that the ideal strength of nanoribbon decreases in comparison with that of 2D phosphorene. The Young's modulus of armchair nanoribbon has a remarkable size effect because of the edge relaxations. The analysis of the stress-strain relation indicates that, owing to chemisorbed oxygen atoms, the ideal strength and Young's modulus of 2D phosphorene oxide are greatly reduced along the zigzag direction, especially upon high oxidation ratios. In addition, strain and oxidation have significant impacts on phonon dispersion.

36 MATERIALS SCIENCE↗

DOE OSTI2016

Investigation of Nano-Mechanical and- Tribological Properties of Hydrogenated Diamond Like Carbon (DLC) Coatings

Abstract Hydrogenated diamond like Carbon (H-DLC) is a promising lubricious coating that attracted a great deal of interest in recent years mainly because of its outstanding tribological properties. In this study, the nano-mechanical and -tribological properties of a range of H-DLC films were investigated. Specifically, four kinds of H-DLC coatings were produced on Si substrates in pure acetylene, pure methane, 25% methane + 75% hydrogen, 50% methane + 50% hydrogen discharge plasmas using a plasma enhanced chemical vapour deposition (PECVD) system. Nano indentation was performed to measure the mechanical properties such as hardness and young's modulus and nanoscartching was performed to investigate the frictional behavior and wear mechanism of the H-DLC samples in open air. Moreover, Vickers indentation method was utilized to assess the fracture toughness of the samples. The results revealed that there is a strong correlation between the mechanical properties (hardness, young's modulus, fracture toughness) and the friction coefficient of DLC coatings and the source gas chemistry. Lower hydrogen to carbon ratio in source gas leads to higher hardness, young's modulus, fracture toughness and lower friction coefficient. Furthermore, lower wear volume of the coated materials was observed when the friction coefficient was lower. It was also confirmed that lower hydrogen content of the DLC coating leads to higher wear resistance under nanoscratch conditions.

Fracture toughness↗

DOE OSTI2015

Size- and structure-dependence of thermal and mechanical behaviors of single-crystalline and polytypic superlattice ZnS nanowires

Molecular dynamics (MD) simulations are carried out to study the thermal and mechanical behaviors of single-crystalline wurtzite (WZ), zinc-blende (ZB), and polytypic superlattice ZnS nanowires containing alternating WZ and ZB regions with thicknesses between 1.85 nm and 29.62 nm under tensile loading. The wires analyzed have diameters between 1.77 nm and 5.05 nm. The Green-Kubo method is used to calculate the thermal conductivity of the wires at different deformed states. A non-equilibrium MD approach is used to analyze the thermal transport behavior at the interfaces between different structural regions in the superlattice nanowires (SLNWs). The Young's modulus and thermal conductivity of ZB nanowires are approximately 2%–12% and 23%–35% lower than those of WZ nanowires, respectively. The lower initial residual compressive stress due to higher irregularity of surface atoms causes the Young's modulus of ZB nanowires to be lower. The dependence of the thermal conductivity on structure comes from differences in phonon group velocities associated with the different wires. The thermal conductivity of polytypic superlattice nanowires is up to 55% lower than that of single-crystalline nanowires, primarily because of phonon scattering at the interfaces and the resulting lower effective phonon mean free paths for each structural region. As the periodic lengths (1.85–29.62 nm) and specimen lengths (14.81–59.24 nm) of SLNWs decrease, these effects become more pronounced, causing the thermal conductivity to further decrease by up to 30%.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Mechanical Properties of Uranium Silicides by Nanoindentation and Finite Elements Modeling

Three methods were used to measure the mechanical properties of U 3 Si, U 3 Si 2 , and USi. Quasi-static and continuous stiffness measurement nanoindentation were used to determine hardness and Young’s modulus, and microindentation was used to evaluate the bulk hardness. Hardness and Young’s modulus of the three U-Si compounds were both observed to increase with Si content. In conclusion, finite elements modelling was used to validate the nanoindentation data calculated for U 3 Si 2 and estimate its yield strength.

36 MATERIALS SCIENCE↗

DOE OSTI2023

AGC-2 Specimen Post Irradiation Data Package Report

This report documents results of the post-irradiation examination material property testing of the creep, control, and piggyback specimens from the irradiation creep capsule Advanced Graphite Creep (AGC)-2 are reported. This is the second of a series of six irradiation test trains planned as part of the AGC experiment to fully characterize the neutron irradiation effects and radiation creep behavior of current nuclear graphite grades. The AGC-2 capsule was irradiated in the Idaho National Laboratory Advanced Test Reactor at a nominal temperature of 600°C and to a peak dose of 5 dpa (displacements per atom). One half of the creep specimens were subjected to mechanical stresses (an applied stress of either 13.8, 17.2, or 20.7 MPa) to induce irradiation creep. All post-irradiation testing and measurement results are reported with the exception of the irradiation mechanical strength testing, which is the last destructive testing stage of the irradiation testing program. Material property tests were conducted on specimens from 15 nuclear graphite grades using a similar loading configuration as the first AGC capsule (AGC-1) to provide easy comparison between the two capsules. However, AGC-2 contained an increased number of specimens (i.e., 487 total specimens irradiated) and replaced specimens of the minor grade 2020 with the newer grade 2114. The data reported include specimen dimensions for both stressed and unstressed specimens to establish the irradiation creep rates, mass and volume data necessary to derive density, elastic constants (Young’s modulus, shear modulus, and Poisson’s ratio) from ultrasonic time of flight velocity measurements, Young’s modulus from the fundamental frequency of vibration, electrical resistivity, and thermal diffusivity and thermal expansion data from 100–500°C. No data outliers were determined after all measurements were completed. A brief statistical analysis was performed on the irradiated data and a limited comparison between pre- and post-irradiation properties is presented. A more complete evaluation of trends in the material property changes, as well as irradiation-induced creep due to irradiation, temperature, and applied load on specimens will be discussed in later AGC-2 post-irradiation examination analysis reports.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗