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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
NASA NTRS1991

Temperature dependence of the elastic moduli and damping for polycrystalline LiF-22 pct CaF2 eutectic salt

Young's and shear moduli and damping were measured for as-cast polycrystalline LiF-(22 mol pct)CaF2 eutectic specimens as a function of temperature using the piezoelectric ultrasonic composite oscillator technique. The shear modulus decreased with increasing temperature from about 40 GPa at 295 K to about 30 GPa at 1000 K, while the Young modulus decreased from about 115 GPa at 295 K to about 35 GPa at 900 K. These values are compared with those derived from the rule of mixtures using elastic moduli data for LiF and CaF2 single crystals. It is shown that, while the shear modulus data agree reasonably well with the predicted trend, there is a large discrepancy between the theoretical calculations and the Young modulus values, where this disagreement increases with increasing temperature.

Wolfenden, A.↗
DOE OSTI2020

Elastic Properties of Plasma-Exposed Tungsten Predicted by Molecular-Dynamics Simulations

We report results of systematic molecular-dynamics computations of the elastic properties of single-crystalline tungsten containing structural defects, voids and overpressurized He nanobubbles, related to plasma exposure of tungsten serving as a plasma- facing component (PFC) in nuclear fusion devices. Our computations reveal that the empty voids are centers of dilatation resulting in development of tensile stress in the tungsten matrix, whereas He-filled voids (nanobubbles) introduce compressive stress in the plasma-exposed tungsten. We find that the dependence of the elastic moduli of plasma-exposed tungsten, namely, the bulk, Young, and shear modulus, on its void fraction follows a universal exponential scaling relation. We also find that the elastic moduli of plasma-exposed tungsten soften substantially as a function of He content in the tungsten matrix, following an exponential scaling relation; this He-induced exponential softening is in addition to the softening caused in the matrix with increasing temperature. A systematic characterization of the dependence of the elastic moduli on the He bubble size reveals that He bubble growth affects significantly both the bulk modulus and the Poisson ratio of plasma-exposed tungsten, while its effect on the Young and shear moduli of the plasma-exposed material is weak. Our findings contribute directly to the development of a structure-properties database that is required for the predictive modeling of the dynamical response of PFCs in nuclear fusion devices.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Ionic Liquid Platform for Spinning Composite Chitin–Poly(lactic acid) Fibers

In the design of stronger chitin fibers reinforced with poly(lactic acid) (PLA), during this work, an ionic-liquid-based (IL-based) approach was developed in which both polymers were codissolved in an 1-ethyl-3-methylimidazolium acetate ([C 2 mim][OAc]) and wet-jet spun into composite fibers. Chitin, directly extracted from shrimp shell, had a solubility in the IL of 2.75 wt %, while PLA of MW 700 000 g/mol had a solubility of 49 wt %. Keeping the IL saturated in chitin, homogeneous solutions of chitin and PLA could be obtained up to 27 wt % (relative to the IL) PLA. Spinning dopes were prepared by maintaining the chitin concentration relative to the IL at 1.75 wt % and adding PLA in chitin to PLA weight ratios of 1:0.1 through 1:1 (PLA concentrations of 0.175–1.75 wt % relative to the IL). Homogeneous chitin/PLA fibers could be spun when the chitin to PLA ratio was between 1:0.1 and 1:0.3. The tensile strength and plasticity of the fibers depended on the chitin to PLA ratio with the highest plasticity (8.8% vs 3.0% for pure chitin fibers), strength (112 vs 71 MPa), and stiffness (5.9 vs 4.2 GPa) observed for fibers with a chitin to PLA ratio of 1:0.3. Studies of the fracturing surface of the fibers indicated that fracturing occurred through an initial disruption of the interactions between polymer chains, followed by complete fiber breakage. The work not only demonstrates that homogeneous composite fibers can be spun using a biopolymer and PLA additive, but also suggests a versatile platform for preparation of multiple biopolymer–PLA materials using solution processing methods.

1-Ethyl-3-methylimidazolium acetate↗
DOE OSTI2016

Effect of transition metal substitution on elastoplastic properties of LiMn 2 O 4 spinel

LiMn 2 O 4 (LMO) derivatives partially substituted with transition metals (e.g., Ni) have received attention for their higher energy density achieved at higher charge voltage than pure LMO, and may be attractive cathode candidates for emerging all solid state batteries. Accurate mechanical properties of these high voltage spinels are required for prediction of electrode and electrolyte fracture that may compromise battery lifetime and performance. In this work, we quantified the Young’s elastic modulus E and hardness H for LMO, LiMn 1.5 Ni 0.5 O 4 (LMNO), and LiMn 1.5 Ni 0.42 Fe 0.08 O 4 (LMNFO) spinel microparticles via instrumented grid nanoindentation. Elastic modulus E and hardness H increased by more than 40% (up to 145 and 11 GPa, respectively) as a result of Ni or Ni/Fe substitution; such substitution also reduces the lattice parameter and increases the oxidization state of Mn. In conclusion, these results demonstrate how changes in transition metal occupancy can significantly affect the mechanical properties of LMO spinel, and provide critical parameters for designing against fracture in all solid state batteries.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Adaptive strategies for materials design using uncertainties

Here, we compare several adaptive design strategies using a data set of 223 M2AX family of compounds for which the elastic properties [bulk (B), shear (G), and Young’s (E) modulus] have been computed using density functional theory. The design strategies are decomposed into an iterative loop with two main steps: machine learning is used to train a regressor that predicts elastic properties in terms of elementary orbital radii of the individual components of the materials; and a selector uses these predictions and their uncertainties to choose the next material to investigate. The ultimate goal is to obtain a material with desired elastic properties in as few iterations as possible. We examine how the choice of data set size, regressor and selector impact the design. We find that selectors that use information about the prediction uncertainty outperform those that don’t. Our work is a step in illustrating how adaptive design tools can guide the search for new materials with desired properties.

36 MATERIALS SCIENCE↗
DOE OSTI2014

High quality factor nanocrystalline diamond micromechanical resonators limited by thermoelastic damping

We demonstrate high quality factor thin-film nanocrystalline diamond micromechanical resonators with quality factors limited by thermoelastic damping. Cantilevers, single-anchored and double-anchored double-ended tuning forks, were fabricated from 2.5 μm thick in-situ boron doped nanocrystalline diamond films deposited using hot filament chemical vapor deposition. Thermal conductivity measured by time-domain thermoreflectance resulted in 24 ± 3 W m{sup −1} K{sup −1} for heat transport through the thickness of the diamond film. The resonant frequencies of the fabricated resonators were 46 kHz–8 MHz and showed a maximum measured Q ≈ 86 000 at f{sub n} = 46.849 kHz. The measured Q-factors are shown to be in good agreement with the limit imposed by thermoelastic dissipation calculated using the measured thermal conductivity. The mechanical properties extracted from resonant frequency measurements indicate a Young's elastic modulus of ≈788 GPa, close to that of microcrystalline diamond.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Design for reliability of BEoL and 3-D TSV structures – A joint effort of FEA and innovative experimental techniques

Copper-TSVs for 3D-IC-integration generate novel challenges for reliability analysis and prediction, e.g. the need to master multiple failure criteria for combined loading including residual stress, interface delamination, cracking and fatigue issues. So, the thermal expansion mismatch between copper and silicon leads to a stress situation in silicon surrounding the TSVs which is influencing the electron mobility and as a result the transient behavior of transistors. Furthermore, pumping and protrusion of copper is a challenge for Back-end of Line (BEoL) layers of advanced CMOS technologies already during manufacturing. These effects depend highly on the temperature dependent elastic-plastic behavior of the TSV-copper and the residual stresses determined by the electro deposition chemistry and annealing conditions. That’s why the authors pushed combined simulative/experimental approaches to extract the Young’s-modulus, initial yield stress and hardening coefficients in copper-TSVs from nanoindentation experiments, as well as the temperature dependent initial yield stress and hardening coefficients from bow measurements due to electroplated thin copper films on silicon under thermal cycling conditions. A FIB trench technique combined with digital image correlation is furthermore used to capture the residual stress state near the surface of TSVs. The extracted properties are discussed and used accordingly to investigate the pumping and protrusion of copper-TSVs during thermal cycling. Moreover, the cracking and delamination risks caused by the elevated temperature variation during BEoL ILD deposition are investigated with the help of fracture mechanics approaches.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Complete Strain Mapping of Nanosheets of Tantalum Disulfide

Quasi-two-dimensional (quasi-2D) materials hold promise for future electronics because of their unique band structuresthat result in electronic and mechanical properties sensitive to crystal strains in all three dimensions. Quantifying crystal strain is a prerequisite to correlating it with the performance of the device, and calls for high resolution but spatially resolved rapid characterization methods. Here we show that using fly-scan nano X-ray diffraction we can accomplish a tensile strain sensitivity below 0.001% with a spatial resolution of better than 80 nm over a spatial extent of 100 µm on quasi 2D flakes of 1T-TaS2. Coherent diffraction patterns were collected from a ~100 nm thick sheet of 1T-TaS2 by scanning 12keV focused X-ray beam across and rotating the sample. We demonstrate that the strain distribution around micron and sub-micron sized ‘bubbles’ that are present in the sample may be reconstructed from these images. The experiments use state of the art synchrotron instrumentation, and will allow rapid and non-intrusive strain mapping of thin film samples and electronic devices based on quasi 2D materials.

nano X-ray diffraction↗
DOE OSTI2020

Predicting Elastic Properties of Materials from Electronic Charge Density Using 3D Deep Convolutional Neural Networks

Materials representation plays a key role in machine learning-based prediction of materials properties and new materials discovery. Currently both graph and three-dimensional (3D) voxel representation methods are based on the heterogeneous elements of the crystal structures. Here, we propose to use electronic charge density (ECD) as a generic unified 3D descriptor for materials property prediction with the advantage of possessing close relation with the physical and chemical properties of materials. We developed an ECD-based 3D convolutional neural networks (CNNs) for predicting the elastic properties of materials, in which CNNs can learn effective hierarchical features with multiple convolving and pooling operations. Extensive benchmark experiments over 2170 $Fm\bar3m$ face-centered-cubic materials show that our ECD-based CNNs can achieve good performance for elasticity prediction. Especially, our CNN models based on the fusion of elemental Materials-Agnostic Platform for Informatics and Exploration features and ECD descriptors achieved the best fivefold cross-validation performance. More importantly, we showed that our ECD-based CNN models can achieve significantly better extrapolation performance when evaluated over nonredundant data sets, where there are few neighbor-training samples around test samples. As an additional validation, we evaluated the predictive performance of our models on 329 materials of space group $Fm\bar3m$ by comparing to density functional theory calculated values, which shows a better prediction power of our model for bulk modulus than shear modulus. Because of the unified representation power of ECD, it is expected that our ECD-based CNN approach can also be applied to predict other physical and chemical properties of crystalline materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Mechanical Properties of Irradiated U-10 wt. %Mo Alloy Degraded by Porosity Development

In this study, a plate-type nuclear fuel consisting of a solid monolithic foil of U-10 wt. %Mo is under development for use in the United States' high-performance research reactors. In support of developing this fuel, the fuel has been fabricated for the first time by a commercial fuel vendor and subsequently irradiated in a test reactor. This provides an opportunity to evaluate postirradiation mechanical properties of the commercially fabricated fuel. Four-point bend testing was conducted on the irradiated U-10Mo samples to generate the fuel material properties, including the modulus of elasticity and the bending strength. Although the material behaves in a brittle manner due to the accumulated porosity, a general trend of strength and modulus reduction was found as fission density increases. The data produced was evaluated using both Weibull statistics and a modulus degradation model with recommendations provided.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2014

Ferroelasticity and spin-state transitions of LaCoO{sub 3}

A uniaxial compression test of polycrystalline lanthanum cobaltite (LCO) was performed to investigate mechanical behavior of LCO in the temperature range of 83–553 K. Prepared by solid-state reaction, the electrical resistivity and the linear expansion coefficient of polycrystalline LCO, measured between 80 and 1273 K, exhibit distinct changes attributed to spin-state transitions of cobalt ions around 100–200 K and 400–600 K, but are relatively constant between 200 and 400 K. The stress-strain curve obtained under uniaxial compression shows strong nonlinearity due to ferroelastic domain switching process between 83 and 553 K. Initial Young's moduli, critical stress, and dissipated energy evaluated from the stress-strain curves decrease by about a half with increasing the temperature, whereas there was no drastic changes even around the spin-state transition temperatures. The initial modulus agrees with the temperature dependence of the apparent Young's modulus measured under low-stress cyclic loading.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Effects of graphite porosity and anisotropy on measurements of elastic modulus using laser untrasonics

Laser ultrasonic techniques can be used to study the ultrasonic properties of nuclear graphites and can serve as tools in establishing relationships between materials microstructure and the macroscopic stiffnesses of graphite. Establishing structure-property relationships permits improved ultrasonic sensing of graphite microstructural changes related to service-induced degradation. Laser ultrasonic measurements were made using a pulsed Nd:YAG laser source and detection was performed using a Michelson-type interferometer. This source-receiver combination provides for non-contacting, highly linear transduction of broadbanded, ultrasonic pulses permitting simultaneous determination of longitudinal and shear stiffnesses. Measurements show that among the graphites examined, a change in density of 0.26 g/cm3 (average 1.8 g/cm3) results in a change in the longitudinal elastic stiffness of 9.2 GPa (average 11.3 GPa) and 3.2 GPa (average 4.3 GPa) for the shear stiffness. Larger variations in density were produced by controlled oxidation of IG-110 and NBG-18. Shear wave birefringence measurements using laser line sources in IG-110 and PCEA indicate that IG-110 behaves isotropically while PCEA displays texture characteristic of transversely isotropic materials.

ANISOTROPY↗
DOE OSTI2021

X-ray diffraction and in situ pressurization of dentine apatite reveals nanocrystal modulus stiffening upon carbonate removal

Bone-like materials comprise carbonated-hydroxyapatite nanocrystals (c-Ap) embedding a fibrillar collagen matrix. The mineral particles stiffen the nanocomposite by tight attachment to the protein fibrils creating a high strength and toughness material. The nanometer dimensions of c-Ap crystals make it very challenging to measure their mechanical properties. Mineral in bony tissues such as dentine contains 2~6 wt.% carbonate with possibly different elastic properties as compared with crystalline hydroxyapatite. Here we determine strain in biogenic apatite nanocrystals by directly measuring atomic deformation in pig dentine before and after removing carbonate. Transmission electron microscopy revealed the platy 3D morphology while atom probe tomography revealed carbon inside the calcium rich domains. High-energy X-ray diffraction in combination with in situ hydrostatic pressurization quantified reversible c-Ap deformations. Additionally, crystal strains differed between annealed and ashed (decarbonated) samples, following 1 or 10 h heating at 250 °C or 550 °C respectively. Measured bulk moduli (K) and a-/c-lattice deformation ratios (η) were used to generate synthetic K syn and ηsyn identifying the most likely elastic constants C 33 and C 13 for c-Ap. These were then used to calculate the nanoparticle elastic moduli. For ashed samples, we find an average E 11 =107 GPa and E 33 =128 GPa corresponding to ~5% and ~17% stiffening of the a-/c-axes of the nanocrystals as compared with the biogenic nanocrystals in annealed samples. Ashed samples exhibit ~10% lower Poisson's ratios as compared with the 0.25~0.36 range of carbonated apatite. Carbonate in c-Ap may therefore serve for tuning local deformability within bony tissues.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Giant Increase of Hardness in Silicon Carbide by Metastable Single Layer Diamond-Like Coating

Silicon carbide (SiC) is one of the hardest known materials. Its exceptional mechanical properties combined with its high thermal conductivity make it a very attractive material for a variety of technological applications. Recently, it was discovered that two-layer epitaxial graphene films on SiC can undergo a pressure activated phase transition into a sp3 diamene structure at room temperature. Here, we show that epitaxial graphene films grown on SiC can increase the hardness of SiC up to 100% at low loads (up to 900 µN), and up to 30% at high loads (10 mN). By using a Berkovich diamond indenter and nanoindentation experiments, we demonstrate that the 30% increase in hardness is present even for indentations depths of 175 nm, almost three hundred times larger than the graphene film thickness. The experiments also show that the yield point of SiC increases up to 77% when the SiC surface is coated with epitaxial graphene. These improved mechanical properties are explained with the formation of diamene under the indenter’s pressure.

36 MATERIALS SCIENCE↗
DOE OSTI2020

A step forward from high-entropy ceramics to compositionally complex ceramics: a new perspective

High-entropy ceramics (HECs) have quickly gained attention since 2015. To date, nearly all work has focused on five-component, equimolar compositions. This perspective article briefly reviews different families of HECs and selected properties. Following a couple of our most recent studies, we propose a step forward to expand HECs to compositionally-complex ceramics (CCCs) to include medium-entropy and/or non-equimolar compositions. Here, using defective fluorite and ordered pyrochlore oxides as two primary examples, we further consider the complexities of aliovalent cations and anion vacancies as well as ordered structures with two cation sublattices. Better thermally-insulating yet stiff CCCs have been found in non-equimolar compositions with optimal amounts of oxygen vacancies and in ordered pyrochlores with large size disorder; it is demonstrated that medium-entropy ceramics (MECs) can prevail over their high-entropy counterparts. The diversifying classes of CCCs provide even more possibilities than HECs to tailor the composition, defects, disorder/order, and consequently various properties.

36 MATERIALS SCIENCE↗