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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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

A guideline for appropriate application of vertically-integrated modeling approaches for geologic carbon storage modeling

Mathematical modeling is an essential tool for answering questions related to geologic carbon storage (GCS). The choice of modeling approach depends on the type of questions being asked. In this paper we discuss a series of approaches with a hierarchical complexity including vertically-integrated single-phase flow approaches, vertically-integrated multi-phase flow approaches (with and without vertical equilibrium assumption), three-dimensional multi-phase flow approaches, and fully-coupled multi-phase flow approaches that couple flow with geochemistry and/or geomechanics. Three spatial scales are used to categorize the questions to be addressed by modeling: regional scale (encompasses CO 2 plume extent and majority of area of pressure impact of one or more injection operations), site scale (includes the CO 2 plume extent and some of the area impacted by the pressure increase of a single injection site), and well scale (the immediate vicinity of an injection well). A set of guidelines is developed to help modelers choose the most appropriate modeling approach, and show when simpler modeling approaches may be the better choice. Vertically-integrated single-phase flow models are the most appropriate choice at both the site and regional scales, if the pressure impact outside of the CO 2 plume is of interest. Vertically-integrated multi-phase flow models should be chosen at the regional scale, if the locations of CO 2 plumes are of interest, and at the site scale if vertical segregation of CO 2 and brine is fast or vertical heterogeneity in properties can be presented by distinct, continuous layers. Three-dimensional multi-phase flow models are the appropriate choice at the well and site scales for cases with significant vertical flow components of CO 2 and brine. Fully-coupled multi-phase flow models should only be chosen if pore-space alteration through geochemistry or geomechanics feeds back to fluid flow.

42 ENGINEERING↗
DOE OSTI2023

Influence of electronic transport on electrochemical performance of (Cu,Mn) 3 O 4 solid oxide fuel cell cathodes

Alkaline Earth free spinel oxides provide a potential benefit over Sr-doped perovskite-based materials commonly used as electrodes in high-temperature electrochemical energy conversion devices, e.g., solid oxide fuel cells (SOFCs). Sr-segregation is a known issue leading to performance degradation. In this study, Cu x Mn 3-x O 4 (x = 1, 1.2, and 1.5) porous electrodes were examined as SOFC cathodes using electrochemical impedance spectroscopy to investigate the oxygen reduction reaction (ORR) kinetics in relation to the material's intrinsic conductivity, the extrinsic electrode structure, and the cell test design. Similar to the electronic conducting (La,Sr)MnO 3 SOFC cathodes, the ORR kinetics of Cu x Mn 3-x O 4 spinel electrodes was governed by the oxygen adsorption and diffusion at the particle surface as well as the charge transfer at the triple phase boundaries. The overall electrode polarization resistance was highly dependent on contact density with the metallic current collector, active material particle connectivity, electrode thickness, and the intrinsic electronic materials conductivity. Here, we describe the importance of effective electronic charge transport parallel to the electrode surface in maximizing the electrochemically active electrode volume and enhancing electrode performance. We discuss an approach to optimize cell and electrode design with respect to active materials properties. This aspect is critical to ensure reliable evaluation of new materials, since laboratory-scale button-cells typically exhibit a high degree of electrode microstructure (e.g. porosity, thickness) and electrical contact density variation from sample to sample.

(Cu,Mn)3O4↗
DOE OSTI2019

Tensile properties, strain rate sensitivity, and activation volume of additively manufactured 316L stainless steels [Tensile properties of 316L stainless steels made by laser powder-bed-fusion additive manufacturing]

The tensile properties of additively manufactured (AM) metals and alloys are among the most important variables that impact the potential applications of these materials. Here we examine and report on the tensile properties of AM 316L stainless steels fabricated by the laser powder-bed-fusion (L-PBF) technique, via twelve sets of optimized laser processing parameters that produce materials with density >98.8 ± 0.10%. A heterogeneous microstructure is observed in all L-PBF samples, including microscopic features such as dislocations, cellular walls, elemental segregations, local misorientations, impurities, precipitates, and a large fraction of low-angle grain boundaries (2-10°, ~40–60%). The derived average grain size defined by high-angle grain boundaries (>10°) is ~30–50 μm. Tensile testing reveals a yield strength ranging from 552 to 635 MPa and a tensile-elongation-to-failure (TEF) of 0.09–0.42 for directly-printed samples, whereas these values are 592–690 MPa and 0.29–0.50 for samples machined from the as-built rectangular thin plates. In all samples, we observe a variation of tensile yield strength within ~15% but not the TEF, suggesting marginal microstructural changes despite a wide range of laser processing parameters. The large scatter of TEF in directly-printed samples originates from the sensitivity of thin gauge geometry (~2 mm 2 cross-section area) to the built-in flaws. We measured a substantially higher strain rate sensitivity (m~0.02–0.03) of L-PBF 316L compared to the coarse-grained counterparts (~0.006), together with a small activation volume of ~20–30b3 (where b is the Burgers vector of 316L). In conclusion, these deformation kinetics parameters suggest that the tensile plasticity of L-PBF 316L is controlled by a much finer microstructural length scale than the measured grain size, consistent with the high strength and juxtaposed nano- to macro-structures seen in these materials. Strategies to optimize the tensile properties of AM materials are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Unraveling the dislocation–precipitate interactions in high-entropy alloys

The precipitates play a significant role in not only enhancing the strength, but also maintaining the high toughness in alloys. However, the interactions of the nanoscale precipitates with dislocations in the high entropy alloys (HEAs) are difficult to observe directly by in-situ TEM experiments due to the limits of the resolution and time. Here, using atomic simulations we report the synergistic strengthening of the coherent precipitate and atomic-scale lattice distortion in the HEAs at cryogenic/elevated temperatures. The effects of temperature, chemical disorder, precipitate spacing, precipitate size, elemental segregation, and dislocation-cutting number on the critical stress for the dislocation to overcome a row of precipitates are studied. A random stacking fault energy landscape along the slip plane, the lattice distortion at different temperatures, and the interface/surface energy at various crystallographic orientations are obtained. Compared with the traditional metals and alloys, HEAs have the severe atomic-scale lattice distortions to generate the local high tensile/compressive stress fields. This complex stress causes the dislocation line to bend, and thus improves the dislocation slip resistance, resulting in the strong solid-solution strengthening. The stacking fault strengthening induced by the obvious difference of the stacking fault energies between the HEA matrix and precipitate (within the inner of the HEA matrix), and the formation of the antiphase domain boundary contribute to the high strength. The precipitate embedded by the solute atoms produces the strong lattice distortion to enhance the dislocation slip resistance at high temperatures. Hence, the current results provide the mechanistic insight into the phenomenon that the coherent precipitate combined with the severe atomic-scale lattice distortion can enhance the strength at cryogenic/elevated temperatures to further broaden the scope of applications of advanced HEAs.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Microstructure evolution during near-net-shape fabrication of Ni x Al y -TiC cermets through binder jet additive manufacturing and pressureless melt infiltration

Titanium carbide-nickel aluminide (TiC-Ni x Al y ) intermetallic matrix composite materials were fabricated with additive manufacturing and pressureless melt infiltration for applications intended for high-wear and corrosive environments while maintaining low density. In this work, two compositions of nickel aluminide are infiltrated into porous, printed TiC preforms. Net shaping of a nickel-rich infiltrant is less compared to the net shaping of the aluminum-rich infiltrant due to dissolution of TiC in the molten infiltrant. The microstructures and porosity of the two infiltrants with TiC are examined after processing. The explanation of shape retention from infiltration is explained, and the excellent shape retention in an Al-rich infiltrant system is thought to be from peritectic behavior and a metered infiltration of different phases during cooling and solidification without significant dissolution. The metered infiltration contributed to some porosity, microcracking, and segregated Ni x Al y phases. We show that TiC can be shaped and infiltrated with intermetallics to provide a method of making composites with limited shrinkage and controlled geometry.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The effect of 10 at.% Al addition on the hydrogen storage properties of the Ti 0.33 V 0.33 Nb 0.33 multi-principal element alloy

We report here a thorough study on the effect of 10 at.% Al addition into the ternary equimolar Ti 0.33 V 0.33 Nb 0.33 alloy on the hydrogen storage properties. Despite a decrease of the storage capacity by 20%, several other properties are enhanced by the presence of Al. The hydride formation is destabilized in the quaternary alloy as compared to the pristine ternary composition, as also confirmed by machine learning approach. The hydrogen desorption occurs at lower temperature in the Al-containing alloy relative to the initial material. Moreover, the Al presence improves the stability during hydrogen absorption/desorption cycling without significant loss of the capacity and phase segregation. Finally, this study proves that Al addition into multi-principal element alloys is a promising strategy for the design of novel materials for hydrogen storage.

36 MATERIALS SCIENCE↗
DOE OSTI2022

EMC3 regulates mesenchymal cell survival via control of the mitotic spindle assembly

Eukaryotic cells transit through the cell cycle to produce two daughter cells. Dysregulation of the cell cycle leads to cell death or tumorigenesis. Herein, we found a subunit of the ER membrane complex, EMC3, as a key regulator of cell cycle. Conditional deletion of Emc3 in mouse embryonic mesoderm led to reduced size and patterning defects of multiple organs. Emc3 deficiency impaired cell proliferation, causing spindle assembly defects, chromosome mis-segregation, cell cycle arrest at G2/M, and apoptosis. Upon entry into mitosis, mesenchymal cells upregulate EMC3 protein levels and localize EMC3 to the mitotic centrosomes. Further analysis indicated that EMC3 works together with VCP to tightly regulate the levels and activity of Aurora A, an essential factor for centrosome function and mitotic spindle assembly: while overexpression of EMC3 or VCP degraded Aurora A, their loss led to increased Aurora A stability but reduced Aurora A phosphorylation in mitosis.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Design and thermomechanical properties of a γ' precipitate-strengthened Ni-based superalloy with high entropy γ matrix

A novel Ni-based superalloy was designed with γ' precipitate strengthening, controlled γ/γ' lattice misfit and high configurational entropy of the γ matrix for improved high temperature performance up to 800 degrees C. The alloy contains nano-sized γ' precipitates, MC and other grain boundary carbides. Three variants of the alloy were fabricated using vacuum induction melting, a computational-based homogenization cycle for reducing solidification segregation, and thermomechanical processing steps of forging followed by hot rolling to produce plates from which ASTM standard test specimens were extracted. Tensile testing at room temperature and elevated temperatures up to 800 degrees C revealed superior yield stress when compared to Nimonic 105 with good tensile strength values. Furthermore, the three alloys are machinable with maximum stresses comparable to standard practices as determined using deformation mechanisms maps obtained from Gleeble testing and EBSD analysis. Due to the composition of the experimental alloys falling outside the typical range used to populate thermodynamic databases, differences in phase predictions and related temperatures were observed between the experiment and Thermo-Calc predictions. Here, the γ' forming elements Ti and Nb had a similar effect on the γ' precipitates and indirectly contributed to changing the entropy of the γ matrix. Based on the results of this study, these alloys have the potential for use at 800 degrees C in energy structural applications. Definitions related to this novel class of alloys are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Structural and magnetic properties of hard magnetic system Ce(Co 1 -Fe ) 4.4 Cu 0.6 (0 ≤ x ≤ 0.19)

The Ce(Co 1 -Fe ) 4.4 Cu 0.6 (0 ≤ x ≤ 0.19) is a composite, hard magnetic system that is based on the CaCu 5 -type structure (1:5). It shows both, unique magnetic and microstructural features that are essential for permanent magnets, e.g., exceptional squareness of the 2nd. quadrant of the magnetization loops and microstructural features typically needed for pinning. Samples solidified in alumina crucibles are coarse-grained and often clearly faceted and readily align in a magnetic field. X-ray, SEM, and TEM analyses show a 1:5-type single-phase material when quenched from high temperature, which, after heat treatment, transforms into a laminar coherent nanostructure through the formation of a dense array of extended intercalated regions. Furthermore, these extended intercalated regions are comprised of segments of the Ce 2 Ni 7 –type structure (2:7) which segregate into various closely related precipitates forming a nanostructure similar to the SmCo 5 - Sm 2 Co 17 composites seen in Sm-Co permanent magnets. Based on TEM and Lorentz microscopy of well-aligned single grain particles, the magnetic domains’ reversal mechanism is regulated by anisotropy fluctuations occurring along the easy direction of magnetization and strong exchange interactions between the matrix and defects (e.g.: stacking faults). Lorentz microscopy suggests the domain wall is not physically pinned by the defect, but rather is offset/deflected when it interacts with the defect. The Lorentz and magnetization data suggest that defects cause a bending of the moment away from the c axis inside the grains.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Unveiling the nucleation and growth of Zr oxide precipitates in internally oxidized Nb3Sn superconductors

We report on atomic-scale analyses of nucleation and growth of Zr oxide precipitates and the microstructural evolution of internally oxidized Nb3Sn wires for high-field superconducting magnet applications, utilizing atom probe tomography (APT), transmission electron microscopy (TEM), and first-principles calculations. APT analyses reveal that oxygen and zirconium are already segregated at grain boundaries (GBs) in the unreacted Nb-1Zr-4Ta (at%) alloy prior to forming Nb3Sn through reacting the Nb alloy with Sn and SnO2. After forming Nb3Sn, Zr oxide precipitates nucleate both at the Nb3Sn/Nb heterophase interfaces and in the Nb3Sn grains, driven by the small solubilities of Zr and O in Nb3Sn compared to their value in Nb. A high number density (Nv) of Zr oxide nanoprecipitates is observed in the Nb3Sn layers, ∼10 23 m −3 , with a mean diameter <10 nm for a heat treatment at 625 °C. Quantitative APT and TEM analyses of the Zr oxide precipitates in the reacted Nb3Sn layers elucidate details of the nucleation, growth, and coarsening processes of the Zr oxide precipitates in Nb3Sn. First-principles calculations and classical nucleation theory are employed to study the nucleation of Zr oxide precipitates in Nb3Sn and to estimate the maximum energy barrier and critical radius for nucleation. Our research unveils the kinetic pathways for nucleation and growth of Zr oxide precipitates and the microstructural evolution of Nb3Sn layers, which helps to understand and improve the superconducting properties of internally oxidized Nb3Sn wires for use in high-field superconducting magnets. •We investigated the nucleation and growth of Zr oxide nanoprecipitates in Nb3Sn superconductors for magnet applications.•APT and TEM analyses reveals the nucleation and growth process of Zr oxide precipitates in Nb3Sn layers.•Classical nucleation theory with DFT is employed to describe the nucleation process of Zr oxide precipitates in Nb3Sn.•We find that the interfacial reactions at Nb/Nb3Sn interface play a critical role in the nucleation of Zr oxide precipitates.•Current study provides a pathway to improve the properties of internally oxidized Nb3Sn superconducting wires.

43 PARTICLE ACCELERATORS↗
DOE OSTI2017

Catalysts for selective hydrogenation of furfural derived from the double complex salt [Pd(NH 3 ) 4 ](ReO 4 ) 2 on γ-Al 2 O 3

The double complex salt [Pd(NH3)4](ReO4)2 was employed as precursor of supported bimetallic catalysts for selective hydrogenation of furfural. Direct reduction of [Pd(NH3)4](ReO4)2 on γ-Al2O3 in flowing H2 at 400 °C yields bimetallic nanoparticles 1–2 nm in size that exhibit significant interaction between the metals, as evidenced by temperature-programmed hydride decomposition (complete suppression of β-PdHx formation), extended X-ray absorption fine structure spectroscopy at the Pd K and Re LIII edges (PdRe distance = 2.72 Å), and scanning transmission electron microscopy with energy dispersive X-ray analysis. In contrast, calcination of [Pd(NH3)4](ReO4)2 on γ-Al2O3 at 350 °C in air and subsequent reduction in H2 at 400 °C results in metal segregation and formation of large (>50 nm) supported Pd particles; Re species cover the Pd particles and γ-Al2O3 support. A PdRe 1:2 catalyst prepared by sequential impregnation and calcination using HReO4 and [Pd(NH3)4](NO3)2 has a similar morphology. The catalyst derived by direct reduction of [Pd(NH3)4](ReO4)2 on γ-Al2O3 exhibits remarkably high activity for selective hydrogenation of furfural to furfuryl alcohol (FAL) at 150 °C and 1 atm. Suppression of H2 chemisorption via elimination of Pd threefold sites, as evidenced by CO diffuse-reflectance infrared Fourier transform spectroscopy, correlates with increased FAL selectivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Characterization of high-quality kerfless epitaxial silicon for solar cells: Defect sources and impact on minority-carrier lifetime

We investigate the types and origins of structural defects in thin (<100 μm) kerfless epitaxial single crystal silicon grown on top of reorganized porous silicon layers. Although the structural defect density is low (has average defect density < 10 4 cm -2 ), localized areas with a defect density > 10 5 cm -2 are observed. Cross-sectional and systematic plan-view defect etching and microscopy reveals that the majority of stacking faults and dislocations originate at the interface between the porous silicon layer and the epitaxial wafer. Localised dislocation clusters are observed in regions of collapsed/deformed porous silicon and at decorated stacking faults. In localized regions of high extended defect density, increased minority-carrier recombination activity is observed. Evidence for impurity segregation to the extended defects (internal gettering), which is known to exacerbate carrier recombination is demonstrated. In conclusion, the impact of the defects on material performance and substrate re-use is also discussed.

14 SOLAR ENERGY↗
DOE OSTI2018

Growth of CdMnTe free of large Te inclusions using the vertical Bridgman technique

Here, we grew Cd 1-x Mn x Te crystals with a nominal composition of 5% Mn and 95% Cd using the vertical Bridgman technique. We were able to grow crystals from as-received starting material that were free of secondary phases, such as Te inclusions with a size > 1-µm diameter, without adding compensating Cd to the initial charge. The Te precipitations (size < 1-µm diameter) were found to segregate towards the last-to-freeze section of the ingot. Te inclusions with a size 5-7 µm were observed at the grain boundary located near the last-to-freeze section, while the bottom and middle parts of the ingot showed no Te inclusions, even at the grain boundaries. X-ray topographic analysis was used to characterize the distribution of thermal stress in the ingot.

36 MATERIALS SCIENCE↗
DOE OSTI2020

GaAs solar cells grown on intentionally contaminated GaAs substrates

III-V materials such as GaAs and GaInP have some of the best electronic and optical properties of any semiconductor materials, but deposition of these materials relies on high-quality single crystal GaAs substrates for their superior performance. Unfortunately, the cost of these substrates makes these high-efficiency devices only accessible in high-value or niche markets. In this study, we explore the effect of growing bulk GaAs crystals with lower purity input materials in order to reduce their cost. We observe that intentional impurities added to the melt before the crystal growth occurs segregate to the top of the boule. Single junction GaAs solar cells grown on substrates made from contaminated boules showed no performance degradation compared to a high-purity control substrate. These results suggest that lower purity Ga and As source materials can be used during crystal growth to reduce the cost of substrates.

36 MATERIALS SCIENCE↗
DOE OSTI2022

U(VI) binding onto electrospun polymers functionalized with phosphonate surfactants

We previously observed that phosphonate functionalized electrospun nanofibers can uptake U(VI), making them promising materials for sensing and water treatment applications. Here, we investigate the optimal fabrication of these materials and their mechanism of U(VI) binding under the influence of environmentally relevant ions (e.g., Ca 2+ and CO 3 2- ). We found that U(VI) uptake was greatest on polyacrylonitrile (PAN) functionalized with longer-chain phosphonate surfactants (e.g., hexa- and octadecyl phosphonate; HDPA and ODPA, respectively), which were better retained in the nanofiber after surface segregation. Subsequent uptake experiments to better understand specific solid-liquid interfacial interactions were carried out using 5 mg of HDPA-functionalized PAN mats with 10 μM U at pH 6.8 in four systems with different combinations of solutions containing 5 mM calcium (Ca 2+ ) and 5 mM bicarbonate (HCO 3 -). U uptake was similar in control solutions containing no Ca 2+ and HCO 3 - (resulting in 19 ± 3% U uptake), and in those containing only 5 mM Ca2+ (resulting in 20 ± 3% U uptake). A decrease in U uptake (10 ± 4% U uptake) was observed in experiments with HCO 3 -, indicating that UO 2 -CO 3 complexes may increase uranium solubility. Results from shell-by-shell EXAFS fitting, aqueous extractions, and surface-enhanced Raman scattering (SERS) indicate that U is bound to phosphonate as a monodentate inner sphere surface complex to one of the hydroxyls in the phosphonate functional groups. New knowledge derived from this study on material fabrication and solid-liquid interfacial interactions will help to advance technologies for use in the in-situ detection and treatment of U in water.

42 ENGINEERING↗
DOE OSTI2021

Hidden transformations in entropy-stabilized oxides

We report entropy-stabilized oxides (ESO) display a reversible entropy-driven phase transformation that can be leveraged to produce a continuum of metastable phase states, allowing for property optimization and novel functionalities. X-ray absorption spectroscopy reveals that entropic stabilization extends to the electronic structure (valence state and cation coordination) in sintered (Co,Cu,Mg,Ni,Zn)O, manifesting as a tunable lattice distortion in the entropy-stabilized phase. Co, Cu, and Zn ions reversibly transform from six-fold to four-fold coordinated structures and from low to high valence states due to the competition between electronic structures that are equilibrium and enthalpy-driven or metastable and entropy-driven. The segregation of a Cu-rich tenorite phase and a Co-rich spinel phase influences the electronic structure evolution. ESOs can adjust their electronic structures through heat treatment, providing a powerful tool for developing functional properties. These results indicate that the definition of entropy stabilization should include entropy-stabilized electronic structures, providing motivation to reassess previously studied HEO materials.

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

Reactive flash sintering and characterization of bulk high entropy nitrides

Over the past decade, numerous high-entropy ceramics have been synthesized, often displaying attractive properties. However, the study on facile preparation of bulk high entropy nitrides (HEN) are limited, despite its broad potential applications. This research demonstrates for the first time rapid fabrication (within ∼6 min) of bulk high-entropy nitrides, especially (Al 0.17 Nb 0.17 Ta 0.17 Ti 0.32 Zr 0.17 )N, from binary nitride powder mixtures using a highly efficient reactive flash sintering (RFS) technique. X-ray diffraction (XRD) shows the HENs from RFS are near single-phase solid solutions with a rock salt crystal structure, while in situ synchrotron study carried out during RFS captured in real time the formation of HEN, which was preserved upon cooling, suggesting thermodynamic stability of the HEN phase, even up to extreme pressure (∼35.6 GPa). Microscopic analyses using SEM, STEM, and EDS reveal decent uniformity for HEN with no obvious segregation of elements, even to submicron scale. Some properties of the obtained bulk HENs are consistent with expectations. For example, their hardness and bulk modulus are close to estimates based on rule-of-mixture (ROM) values from the constituent binary nitrides. Meanwhile, some other measured properties seem to show surprises. For example, the fracture toughness for the HENs (e.g., 7.81 ± 1.40 MPa•m 1/2 or higher) turns out to be more than double of the expected ROM estimates. The significantly improved fracture toughness is attributed to the observed nano-layered structure of the HENs, despite the HEN’s cubic crystal structure and high hardness. In addition, the oxidation resistance shows improvement up till ∼800°C, possibly due to Ta doping that suppress oxygen vacancy formation in the oxide shell, while the 5-metal HEN of (Al 0.17 Nb 0.17 Ta 0.17 Ti 0.32 Zr 0.17 )N displays superconductivity (T c of ∼5–7 K from magnetism and resistivity measurements, slightly lower than ROM estimate), despite insulating property of starting AlN. Furthermore, future study combining experimental investigation using larger samples to confirm the observed increase in fracture toughness and oxidation resistance, theoretical modeling at different length scale, and more detailed structural/chemical characterization, especially at the atomic scale, are all needed to fully understand the inter-relationships between composition, processing, structure, and novel properties for these HENs and the development of related new materials for different applications.

Flash sintering↗