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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

High stability of flexible perovskite transparent conductive oxide film via van der Waals heteroepitaxy

Transparent conducting oxides (TCOs), such as indium-tin oxide (ITO) and indium gallium zinc oxide (IGZO), are essential components in the design of flexible optoelectronic devices. However, it is still a challenge to prepare low-cost flexible transparent conductive film for achieving the flexible functionality together with high optical transparency and electrical conductivity. Herein, fluorphlogopite (mica) is selected as the bendable and transparent substrate for the fabrication of low-cost perovskite CaVO 3 TCO epitaxial film. Benefitting from thin mica substrate with high Young’s modulus of 200 GPa, flexible CaVO 3 TCO epitaxial film exhibits high mechanical stability in terms of electrical conductivity and optical transparency after bending up to 10 5 cycles. The change of resistance can reflect the bending curvature and strain state. Finally, our results provide a new pathway to design superior mechanical flexibility and stability CaVO 3 TCO films for application in flexible, light-weight, and portable smart optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Impact of titanium content on the thermo-mechanical and oxidation response of TiAlTa

This study aimed to analyze how the addition of titanium (Ti) to TiAlTa alloys affects their mechanical properties (Young’s modulus and hardness) and oxidation behavior. Alloys with three different Ti additions and equi-atomic Al and Ta were fabricated with nominal compositions of 33Ti-33Al-33Ta at%, 50Ti-25Al-25Ta at%, and 70Ti-15Al-15Ta at%. Phase identification of as-processed and compositionally homogenized alloys was conducted by coupling various electron microscopy, diffraction, and chemical analysis techniques. Composition and structures were modeled using CALPHAD-based phase predictions and compared with experimental results. Each of the alloys exhibited a unique set of microstructures with distinctly different ordered precipitates, dependent on cooling rate and chemical composition. Subsequently, nanoindentation tests were performed at temperatures of 25°C, 250°C, 500°C, and 750°C. Oxidation studies were conducted under static air at 750°C for up to 200 h. 33Ti-33Al-33Ta at% and 70Ti-15Al-15Ta at% alloys showed higher hardness and modulus than 50Ti-25Al-25Ta at% at room temperature. The 50Ti-25Al-25Ta at% alloy exhibited higher hardness and modulus values but lower oxidation resistance at 750°C when compared with the other specimens. The X-ray photoelectron spectroscopy experiments were conducted to further analyze the oxides present in the samples. Despite each sample displaying combinations of mixed oxide layers, TiO 2 was the preferred oxide forming in the 50Ti-25Al-25Ta composition, while the other samples preferred to form Al 2 O 3 . In conclusion, the findings from this systematic exploration of phase evolution in the TiAlTa alloy space provide insights for optimized material chemistries, processing, and properties.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Electrical and seismic response of saline permafrost soil during freeze - Thaw transition

We conducted laboratory studies on the geophysical signals from Arctic saline permafrost soils to help understand the physical and mechanical processes during freeze-thaw cycles. Our results revealed low electrical resistivity (< 20 Ωm) and elastic moduli (7.7 GPa for Young's modulus and 2.9 GPa for shear modulus) at temperatures down to ~- 10 °C, indicating the presence of a significant amount of unfrozen saline water under the current field conditions. The spectral induced polarization signal showed a systematic shift during the freezing process, affected by concurrent changes of temperature, salinity, and ice formation. An anomalous induced polarization response was first observed during the transient period of supercooling and the onset of ice nucleation. Seismic measurements showed a characteristic maximal attenuation at the temperatures immediately below the freezing point, followed by a decrease with decreasing temperature. The calculated elastic moduli showed a non-hysteric response during the freeze – thaw cycle, which was different from the concurrently measured electrical resistivity response where a differential resistivity signal is observed depending on whether the soil is experiencing freezing or thawing. The differential electrical resistivity signal presents challenges for unfrozen water content estimation based on Archie's law. Using an improved formulation of Archie's law with a variable cementation exponent, the unfrozen water content estimation showed a large variation depending on the choice of the resistivity data during either a freezing or thawing cycle. Combining the electrical and seismic results, we suggest that, rather than a large hysteresis in the actual unfrozen water content, the shift of the resistivity response may reflect the changes of the distribution pattern of the unfrozen water (or ice) in the soil matrix during repeated freeze and thaw processes. Collectively, our results provide an improved petrophysical understanding of the physical and mechanical properties of saline permafrost during freeze – thaw transitions, and suggest that large uncertainty may exist when estimating the unfrozen water content using electrical resistivity data.

58 GEOSCIENCES↗
DOE OSTI2022

Alkali-activated slag (AAS) and OPC-based composites containing crumb rubber aggregate: Physico-mechanical properties, durability and oxidation of rubber upon NaOH treatment

Value-added utilization of waste tires in cementitious materials has been studied for decades, whereas the synergy between rubber and alkali-activated cements deserves more investigations. To this end, we compared physico-mechanical and durability properties of alkali-activated slag (AAS) and OPC-based composites containing NaOH-pretreated/as-received crumb rubber (CR). It was found that the incorporation of CR had both positive and negative effects on specimens due to its special attributes. CR reduced electrical conductivity which was associated with the ion transport ability, since it worked as an electrical insulator and increased hydrophobicity of pore walls. The sulfate expansion decreased with CR content because the flow of sulfate ions was demobilized, and the flexibility of CR relieved the internal stress. CR also improved the freeze-thaw durability of composites if the total CR content was less than 30% in specimens. However, the low Young's modulus of CR impaired the compressive strength and failed to effectively control the total shrinkage upon drying. The composites with CR must avoid high temperature exposure which resulted in the pyrolysis of rubber. In addition, the NaOH pretreatment enhanced adhesion between CR and hydrated cement and improved overall performances of composites. The FTIR spectra confirmed the NaOH-induced accelerated oxidation of CR surface and the generation of polar functional groups including carbonyl and carboxyl groups, increasing the total surface energy of rubber. More importantly, the alkali-activation process for AAS could treat the CR aggregate in the meantime, which means the use of CR in alkali-activated cements does not require the pretreatment of CR before blending.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Impact of biomass ash content on biocomposite properties

Owing to its low cost and sustainable nature, lignocellulosic biomass has been utilized for reinforcing polymers, but it is crucial to understand the impact of high-ash concentrations in biomass on composite strength and processing. Biomass is not only desirable for biofuel production but could also have a strong market, if high-ash biomass is acceptable, for biocomposites. In this work, natural fibers (switchgrass and corn stover) were used to reinforce polylactic acid (PLA) to produce biocomposites. Natural fibers were pretreated to obtain fibers that contain different percentages of ash. The mechanical properties (such as Young's modulus, tensile strength, failure strain, storage modulus) of corn stover/PLA composites remained largely unaffected by the ash concentration of the biomass fibers, despite the large range of ash contents (2.2–11.9 wt%). Furthermore, the tensile strengths of switchgrass/PLA composites were slightly negatively affected by the ash concentration of the switchgrass fibers (0.7–2.1 wt%). Both the switchgrass/PLA and the corn stover/PLA composites exhibited a high-enough tensile strength (49–57 MPa) and suitable complex viscosity (2.0–7.0 kPa·s at the frequency of 3.2 rad/s). They are expected to be 3D-printable through an extrusion-based additive manufacturing process.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Effects of twin boundaries and pre-existing defects on mechanical properties and deformation mechanisms of yttria-stabilized tetragonal zirconia

In annealing of yttria-stabilized tetragonal zirconia (YSTZ), {011}-specific twins and sub-surface defects are often observed, however their effects on the martensitic phase transformation and deformation behavior of YSTZ have never been investigated. In this work, the roles of twin boundaries (TBs) and pre-existing defects in determining the mechanical properties and subsequent deformation mechanisms of YSTZ nanopillars are studied. Using large-scale molecular dynamics simulations, we show that Young’s modulus and strength of YSTZ decrease with the increase of TB density, but the ductility of YSTZ pillars increases. Phase transformation behavior is found to be correlated to TB density. The sensitivity of mechanical responses of twinned structures to pre-existing defects is also studied. A competitive mechanism between TB-induced phase transformation and void-induced phase transformation is observed. When the diameter of a pre-existing void is smaller than a critical value, only TB-induced phase transformation occurs, which leads to void-insensitive mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Effect of printing parameters on 3D-printed carbon fiber-reinforced polymer composites under magnetic field control

Magnetic field controlled (MFC) 3D printing is a promising method for realizing the intelligent control of the structural performance of carbon fiber-reinforced plastic (CFRP) composites by adjusting the fiber orientation during the printing process. However, few studies have focused on the influence of the printing parameters on the magnetic control of the fiber direction. Therefore, in this study, the mechanical properties and internal fiber distributions of MFC 3D-printed samples of CFRP composites with 10 wt% fiber content, which were printed at different speeds and layer thicknesses, were investigated. Subsequently, the effects of the fiber content on the mechanical properties and fiber distribution of the MFC 3D-printed samples were studied. Furthermore, the origin of fiber fracture was evaluated through observation and analysis of the fracture section using scanning electron microscopy. The fiber orientation could be well adjusted under the action of a magnetic field and adjustment of printing parameters, thereby improving the tensile strength, young's modulus significantly with slightly decrease of fracture elongation. The recommended parameter combinations (printing speed and layer thickness) were 40 mm/s and 0.2 mm for 10 wt% fiber content CFRP composites.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unconventional pressure-induced magnetic transitions and mechanical properties in non-magnetic LaFeSi

Here, this work demonstrates that two consecutive magnetic transitions occur in non-magnetic LaFeSi compound under negative hydrostatic pressure (small volume expansion). Electronic structure properties of LaFeSi were calculated using density functional theory (DFT) to understand the origin of these magnetic transitions. Mechanical properties of LaFeSi, especially elastic properties (shear and Young’s modulus, and Poisson’s ratio), were determined by DFT distortion calculations to elucidate lattice anisotropy and stability. The antiferromagnetic transition at –7.52 GPa, predicted in our work for LaFeSi, is consistent with the reported experimentally observed antiferromagnetic ground states in CeMnSi and LaMnSi compounds having similar crystal geometry. This finding of unexpected magnetic ordering predicts that layered non-magnetic materials, like LaFeSi, may become magnetically active with lattice expansion.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Fully coupled two-phase flow and poromechanics modeling of coalbed methane recovery: Impact of geomechanics on production rate

This study presents the development and application of a fully coupled two-phase (methane and water) flow, transport, and poromechanics num erical model for the analysis of geomechanical impacts on coalbed methane (CBM) production. The model considers changes in two-phase fluid flow properties, i.e., coal porosity, permeability, water retention, and relative permeability curves through changes in cleat fractures induced by effective stress variations and desorption-induced shrinkage. The coupled simulator is first verified for poromechanics coupling, and simulation parameters of a CBM reservoir model are calibrated by history matching against one year of CBM production field data from Shanxi Province, China. Then, the verified simulator and the calibrated CBM reservoir model are used for predicting the impact of geomechanics on the production rate for twenty years of continuous CBM production. The simulation results show that desorption-induced shrinkage is the dominant process in increasing permeability in the near wellbore region. Away from the wellbore, desorption-induced shrinkage is weaker, and permeability is reduced by pressure depletion and increased effective stress. A sensitivity analysis shows that for coal with a higher sorption strain, a larger initial Young's modulus and a smaller Poisson's ratio promote the enhancement of permeability as well as an increased production rate. Moreover, the conceptual model of the cleat system, whether dominated by vertical cleats with permeability correlated to horizontal stress or with permeability correlated to mean stress, can have a significant impact on the predicted production rate. Overall, the study clearly demonstrates and confirms the critical importance of considering geomechanics for an accurate prediction of CBM production.

03 NATURAL GAS↗
DOE OSTI2023

Finite temperature properties of uranium mononitride

Uranium mononitride (UN) is a promising nuclear fuel that combines the advantageous properties of readily used UO 2 and uranium alloys, such as high melting temperature and high uranium density, and thermal conductivity, respectively. A better understanding of UN behavior at operating temperatures can be obtained from finite temperature data, such as elastic properties. To get this information, ab initio molecular dynamics (AIMD) simulations were performed at five different temperatures using constant volume (NVT) and constant pressure (NPT) ensembles. Initially, the performance of PBE functional in reproducing experimental crystallographic properties and magnetic ordering is assessed. The finite temperature phonon dispersions are calculated using NVT simulation results, which show a softening of the phonon modes with increasing temperature. The NPT results are used to obtain the thermal expansion of UN and finite temperature electronic properties. The calculated thermal expansion is compared with our measurements using neutron diffraction. Additionally, the temperature dependent elastic properties of UN are evaluated using the strain-stress method in AIMD simulations, indicating that UN becomes softer and more compressible with increasing temperature. Also, the calculated Young’s modulus slope is in very good agreement with the experiment. The finite temperature heat capacity and electronic thermal conductivity are calculated from AIMD simulations, which are in better agreement with the experiment than the heat capacity and thermal conductivity calculated using the structures relaxed at 0K. Finally, the thermal diffusivity from AIMD has opposite temperature dependence compared to experimental results, which we argued comes from the underestimated electronic thermal conductivity.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

High temperature annealing of irradiated nuclear grade graphite

Previous work has shown that the material properties of nuclear grade graphite are substantially affected by the atomic and microstructural changes that occur during neutron-irradiation. The parameters that play a role in these changes are irradiation dose, temperature, graphite composition and the initial microstructure of the graphite. Understanding the details of how these material changes occur and exactly what the changes consists of will enable the prediction of the material property changes as a function of these variables. Other work has shown these atomic level and microstructural changes can be healed or annealed out by raising the irradiated graphite above its irradiation temperature. Here in this work, experiments were carried out to investigate how the properties of irradiated graphite recover when heated. By showing property recovery as a function of annealing temperature or energy, insight is provided into the type of damage that occurred during neutron-irradiation. The data presented here shows recovery of thermal diffusivity, coefficient of thermal expansion, Young's modulus and electrical resistivity between annealing temperatures of 500 °C and 2380 °C. Graphite grades NBG-18, IG-110 and PCEA are considered that were both stressed and unstressed during irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

High-temperature structure, elasticity, and thermal expansion of ε-ZrH 1.8

Zirconium hydride is a promising candidate material for nuclear microreactor applications as a solid-state moderator component, owing to its favorable neutronics properties and good thermal stability over other metal hydrides. Here, in the present work, the crystal structure, thermal expansion, and elastic properties of the hydrogen-rich ε phase hydride were measured at elevated temperatures in the range 300–900 K. Samples were prepared by direct hydriding Zircaloy-4 metal – a nuclear-grade zirconium alloy. Room-temperature lattice parameters agree well with those reported from literature for unalloyed zirconium hydride and fall within an observed quadratic H-content dependence. The coefficients of thermal expansion, determined from lattice expansion and dilatometry, agree well within our work but were about 30 % lower than those reported by others for unalloyed hydrides. Density functional theory-based molecular dynamics simulations were used to compare with thermal expansion and elasticity measurements. Results showed lattice parameter temperature dependence and slope of thermal expansion align with those from measurements. Based on diffraction scans at select temperatures, ε phase remained stable in air up to at least 770 K. Likewise, dilatometry showed smooth thermal expansion up to the thermal decomposition temperature around 950 K. The precise decomposition temperature was not determined via diffraction due to sparse scanning. The complete elastic property measurements were gathered for ε-phase Ziracloy-4 hydride for the first time. Young's modulus was lower compared to the metal and δ hydride phases. High-temperature elasticity measurements were limited to <350 K due to acoustic dissipation effects.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Mechanical behavior and failure mechanisms of Li-ion battery separators

We determine and compare anisotropic mechanical properties for three types of commercially available Li-ion battery separators: Celgard 2325, Celgard PP2075 dry-processed polymer separators, and DreamWeaver Gold 40 non-woven separator. Significant amount of anisotropy of properties was determined, with the Young's modulus being different by up to a factor of 5 and ultimate strength being different by a factor of 10 between orthogonal directions within a polymer separator layer. Strain rate sensitivity was investigated by applying strain rates ranging from 1•10 -4 s -1 to 0.1 s -1 . Significant strengthening was observed and the strain rate strengthening coefficients were determined for both elastic modulus and yield stress in case of polymer separators. Digital image correlation technique was used to measure and map the strains over the specimen's gage section. A significant strain concentration in bands running perpendicular to the tensile axis was observed in polymer separator samples oriented in transverse direction. Such localized necking allows for extremely high strains close to 300% to develop in the material. Furthermore, the failure mode was remarkably different for all three types of separators which adds additional variable in safe design of Li-ion batteries for prevention of internal short circuits.

25 ENERGY STORAGE↗