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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Molecular Origin of Wettability Alteration of Subsurface Porous Media upon Gas Pressure Variations

Upon extraction/injection of a large quantity of gas from/into a subsurface system in shale gas production or carbon sequestration, the gas pressure varies remarkably, which may significantly change the wettability of porous media involved. Mechanistic understanding of such changes is critical for designing and optimizing a related subsurface engineering process. Using molecular dynamics simulations, in this work we have calculated the contact angle of a water droplet on various solid surfaces (kerogen, pyrophyllite, calcite, gibbsite, and montmorillonite) as a function of CO 2 or CH 4 gas pressure up to 200 atm at a temperature of 300 K. The calculation reveals a complex behavior of surface wettability alteration by gas pressure variation depending on surface chemistry and structure, and molecular interactions of fluid molecules with surfaces. As the CO 2 gas pressure increases, a partially hydrophilic kerogen surface becomes highly hydrophobic, while a calcite surface becomes more hydrophilic. Considering kerogen and calcite being the major components of a shale formation, we postulate that the wettability alteration of a solid surface induced by a gas pressure change may play an important role in fluid flows in shale gas production and geological carbon sequestration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Enhanced electron amplifier structure and method of fabricating the enhanced electron amplifier structure

An enhanced electron amplifier structure includes a microporous substrate having a front surface and a rear surface, the microporous substrate including at least one channel extending substantially through the substrate between the front surface and the rear surface, an ion diffusion layer formed on a surface of the channel, the ion diffusion layer comprising a metal oxide, a resistive coating layer formed on the first ion diffusion layer, an emissive coating layer formed on the resistive coating layer, and an optional ion feedback layer formed on the front surface of the structure. The emissive coating produces a secondary electron emission responsive to an interaction with a particle received by the channel. The ion diffusion layer, the resistive coating layer, the emissive coating layer, and the ion feedback layer are independently deposited via chemical vapor deposition or atomic layer deposition.

Mane, Anil U.↗
DOE OSTI2020

Reaction of Hydrazine with Solution- and Vacuum-Prepared Selectively Terminated Si(100) Surfaces: Pathways to the Formation of Direct Si–N Bonds

Here, the reactivity of liquid hydrazine (N 2 H 4 ) with respect to H-, Cl-, and Br-terminated Si(100) surfaces was investigated to uncover the principles of nitrogen incorporation into the interface. This process has important implications in a wide variety of applications, including semiconductor surface passivation and functionalization, nitride growth, and many others. The use of hydrazine as a precursor allows for reactions that exclude carbon and oxygen, the primary sources of contamination in processing. In this work, the reactivity of N 2 H 4 with H- and Cl-terminated surfaces prepared by traditional solvent-based methods and with a Br-terminated Si(100) prepared in ultrahigh vacuum was compared. The reactions were studied with X-ray photoelectron spectroscopy, atomic force microscopy, and scanning tunneling microscopy, and the observations were supported by computational investigations. The H-terminated surface led to the highest level of nitrogen incorporation; however, the process proceeds with increasing surface roughness, suggesting possible etching or replacement reactions. In the case of Cl-terminated (predominantly dichloride) and Br-terminated (monobromide) surfaces, the amount of nitrogen incorporation on both surfaces after the reaction with hydrazine was very similar despite the differences in preparation, initial structure, and chemical composition. Density functional theory was used to propose the possible surface structures and to analyze surface reactivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Spin-polarized imaging of the antiferromagnetic structure and field-tunable bound states in kagome magnet FeSn

Abstract Kagome metals are an exciting playground for the explorations of novel phenomena at the intersection of topology, electron correlations and magnetism. The family of FeSn-based kagome magnets in particular attracted a lot of attention for simplicity of the layered crystal structure and tunable topological electronic band structure. Despite a significant progress in understanding their bulk properties, surface electronic and magnetic structures are yet to be fully explored in many of these systems. In this work, we focus on a prototypical kagome metal FeSn. Using a combination of spin-averaged and spin-polarized scanning tunneling microscopy, we provide the first atomic-scale visualization of the layered antiferromagnetic structure at the surface of FeSn. In contrast to the field-tunable electronic structure of cousin material Fe 3 Sn 2 that is a ferromagnet, we find that electronic density-of-states of FeSn is robust to the application of external magnetic field. Interestingly, despite the field insensitive electronic band structure, FeSn exhibits bound states tied to specific impurities with large effective moments that strongly couple to the magnetic field. Our experiments provide microscopic insights necessary for theoretical modeling of FeSn and serve as a spring board for spin-polarized measurements of topological magnets in general.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Structure sensitivity in adsorbate-induced adatom formation on FCC transition-metal surfaces

Recent surface science discoveries reveal that adsorbates may induce in situ sub-nanometer cluster formation on transition-metal surfaces. To elucidate the structure sensitivity behind this phenomenon, we performed density functional theory calculations to construct an adatom formation energy database for eight fcc metals and 26 adsorbates commonly involved in catalytic reactions. We show that the adatom formation on (100) surfaces is generally easier than that on (111) surfaces. Many adsorbate/metal pairs exist, mostly on Pd, Ni, Rh, Pt, and Ir, for which adsorbates might induce adatom formation under near-ambient conditions on the (100) facet, but not on (111), highlighting the role of more open facets in adatom formation on metals intrinsically harder than Ag, Au, and Cu. Furthermore, our study offers a new perspective towards understanding structure sensitivity in heterogeneous thermal- and electro-catalytic systems such as methane steam reforming, Fischer-Tropsch synthesis, and ammonia decomposition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Modeling of surface mechanical behaviors of soft elastic solids: theory and examples

Surfaces of soft solids can have significant surface stress, extensional modulus and bending stiffness. Previous theoretical studies have usually examined cases in which both the surface stress and bending stiffness are constant, assuming small deformation. In this work we consider a general formulation in which the surface can support large deformation and carry both surface stresses and surface bending moments. We show that the large deformation theory can be reduced to the classical linear theory (Shuttleworth equation). We obtain exact solutions for problems of an inflated cylindrical shell and bending of a plate with a finite thickness. Our analysis illustrates the different manners in which surface stiffening and surface bending stabilize these structures. We discuss how the complex surface constitutive behaviors affect the stress field of the bulk. Our calculation provides insights into effects of strain-dependent surface stress and surface bending in the large deformation regime, and can be used as a model to implement surface finite elements to study large deformation of complex structures.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Deformable mirror with integrated microchannel support

A deformable mirror has a mirror front face and a mirror back exposed surface. An elastomeric support structure is connected to the mirror back exposed surface. The elastomeric support structure includes a multitude of microchannels wherein the microchannels have a closed end located proximate the mirror back exposed surface and an open end located away from the mirror back exposed surface. A fluid pressure source is connected to the open end of the microchannels. A power source and control system are connected to the fluid pressure source.

Pascall, Andrew J.↗
DOE OSTI2023

Deformable mirror with integrated microchannel support

A deformable mirror has a mirror front face and a mirror back exposed surface. An elastomeric support structure is connected to the mirror back exposed surface. The elastomeric support structure includes a multitude of microchannels wherein the microchannels have a closed end located proximate the mirror back exposed surface and an open end located away from the mirror back exposed surface. A fluid pressure source is connected to the open end of the microchannels. A power source and control system are connected to the fluid pressure source.

Pascall, Andrew J.↗
DOE OSTI2023

Na 3 Zr 2 Si 2 PO 12 Solid Electrolyte Membrane for High‐Performance Seawater Battery

Abstract Seawater batteries (SWBs) have gained tremendous interest in the electrochemical energy storage research field because of their low cost, natural abundance, and potential use for long‐duration energy storage. Advancing a SWB to demonstration projects is plagued by the poor electrochemical performance stemming from the poor interfaces of the solid electrolyte (SE), as well as the structural and chemical instabilities and sluggish ionic transport properties. In this study, the anode compartment of a surrogate SWB is constructed with a Na | SE | hard carbon configuration, and tailored dopants are introduced into the Nasicon‐type Na 3 Zr 2 Si 2 PO 12 (NZSP) SE membrane. After doping with TiO 2 , a much more densely packed pellet with uniformly distributed porous structure is obtained. Changes in surface chemistry and local structure in the bulk are observed, which are believed to contribute to the improved ionic conductivity and higher critical current density of the TiO 2 ‐doped NZSP. Stable cycling performance with reversible capacities based on different Na storage mechanisms are also demonstrated.

25 ENERGY STORAGE↗
DOE OSTI2023

Hydrogen Sulfide Passivation for p-Type Passivated Emitter and Rear Contact Solar Cells

This work reports on the application of sulfur (S)-passivation to passivated emitter and rear contact (PERC) solar cells. The emitter surface was passivated by hydrogen sulfide (H 2 S) gas phase reaction and capped by a hydrogenated amorphous silicon nitride (a-SiN x :H) layer. The sulfur passivation on a symmetrically n + diffused emitter is shown to lead to an emitter saturation current density (J 0n+ ) of 30 fA/cm 2 at R sheet,n+ ≈ 100 Ω/sq. The application of S-passivation to the emitter surface in the PERC cell structure, with the rear surface passivated by an aluminum oxide (Al 2 O 3 )/a-SiN x :H stack, showed a promising implied open-circuit voltage (iV OC ) of 686 mV before metallization. This iV OC was higher than that for the a-SiN x :H or SiO 2 /a-SiN x :H passivated emitter surfaces (675 and 674 mV, respectively) on PERC cells processed in the same run. However, a significant drop in cell V OC is observed for the S-passivated PERC cell after the completion of device fabrication with laser patterning, screen-printed metal contact deposition, and firing. Nonetheless, an efficiency of ~20% and a V OC of ~650 mV was achieved with an emitter surface passivated by sulfur. We identified that the 760°C contact firing process degrades the S-passivation quality. Furthermore, the surface morphology was studied, and a detailed surface analysis was performed to study the causes of the S-passivated surface degradation.

14 SOLAR ENERGY↗
DOE OSTI2021

On the Equilibrium Electrostatic Potential and Light-Induced Charge Redistribution in Halide Perovskite Structures

Lead halide perovskites are semiconductor materials which are employed as nonintentionally doped absorbers inserted between two selective carrier transport layers (SCTL), realizing a p-i-n or n-i-p heterojunction. In our study, we have developed and investigated a lateral device, based on methylammonium lead iodide (MAPbI3) in which the p-i-n heterojunction develops in the horizontal direction. Our research suggests that the effective doping level in the MAPbI3 film should be very low, below 1012 cm-3. Along the vertical direction, this doping level is not enough to screen the electric field of the buried heterojunction with the SCTL. The perovskite work function is therefore affected by the work function of the SCTL underneath. From drift-diffusion simulations, we show that intrinsic perovskite-SCTL structures develop mV range surface photovoltages (SPVs) under continuous illumination. However, perovskite-SCTL structures can develop SPVs of hundreds of mV, as confirmed by our measurements. We therefore analyzed the compatibility between low doping and low defect densities in the perovskite layer and such high SPV values using numerical modeling. It is shown that these high SPV values could originate from electronic processes due to large band offsets in the buried perovskite-SCTL heterojunctions, or at the SCTL-transparent conductive oxide (TCO) buried heterojunction. However, such electronic processes can hardly explain the long SPV persistence after switching off the illumination.

defects↗
DOE OSTI2023

A Level Set Model for Structured Mesh Representation of Fibrous Preforms used in Composites Manufacturing

Here, a model for implicit representation of fibrous and woven preforms used for composites manufacturing is described. The method is based on a level set function defined on a structured mesh to implicitly capture the complex fiber and weave geometries. Since most software packages used to model woven preforms are based on unstructured mesh, a numerical model for transforming a discretized surface to a structured mesh representation and vice-a-versa is presented. Specific emphasis is on scalable computation of a level set function for large and complex 3D woven structures from a triangulated surface of the smallest unit (yarn). The model is applied to capture a periodic 3D layered 5-harness satin (5HS) weave geometry on a structured mesh. Geometric transformations needed to efficiently compute the level set function for the 3D structure on a high resolution mesh are described. Effects of mesh resolution on the geometric features such as number of resolved fibers, effective fiber size, and the surface area to volume ratio of the iso-surface are analyzed. Using the distance property of the level set function, an approach to evaluate the structure function resulting from transient evolving topology representing densification due to matrix phase depositions is also presented. The approach captures transition of the geometric characteristic from fiber governed at early stages of densification to yarn governed at the terminal stage.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Evaluation of changes in the microbial community structure in the sediments of a constructed wetland over the years

This study presents the results of the long term (2007–2014) monitoring of the microbial community structure in the surface sediments of the H-02 constructed wetland system, which was built on the Savannah River Site in Aiken, SC, USA, to treat the waste water generated at the Tritium facility. Microbial community structure provides valuable information about the functioning of constructed wetlands and helps understand the biogeochemical cycling of nutrients and contaminants. Phospholipids fatty acid (PLFA) analysis and qPCR were used to identify major bacterial phyla in the sediments. The physiochemical properties of the sediments were also used to deduce potential effects on the microbial community structure over the years. Sulfate-reducing bacteria (SRB) were the most dominant bacterial groups, and their prevalence was progressively increasing throughout the years most likely on the account of methane producers. Concentrations of trace metals (copper and zinc) were negatively associated with methane producers and oxidizer while positively correlated with SRB. Overall, the H-02 wetland system was efficient in immobilizing copper and zinc through the anaerobic respiration of sulfate by SRB and minimizing methane emission through the progressive elimination of methane producers by SRB and Geobacter. Furthermore, the aim of this study was to monitor the changes in the microbial community structure in the surface sediments of a constructed wetland during the first 7 years of operation.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2024

Elucidating the assembly of Nanoparticle Organic Hybrid Materials (NOHMs) near an electrode interface with varying potential using Neutron Reflectivity

A critical concern regarding electrolyte formulation in an electrochemical environment is the impact of the interaction of the multiple components (i.e., supporting electrolyte or additive) with the electrode surface. Recently, liquid-like neat Nanoparticle Organic Hybrid Materials (NOHMs) have been considered as an electrolyte component to improve the transport of redox-active species to the electrode surface. However, the structure and assembly of the NOHMs near the electrode surface is unknown and could significantly impact the electrode-electrolyte interface. Hence, we have investigated the depth profile of polyetheramine (HPE) polymer and NOHM-I-HPE (nanoparticles with ionically bonded HPE polymer) in deuterated water (D2O) in the presence of two different salts (KHCO3 and ZnCl2) near two different electrode surfaces using neutron reflectometry. Moreover, the depth profile of the NOHM-I-HPE near the electrode surface in a potential has also been studied with in-situ reflectivity experiments. Our results indicate that a change in the chemical structure/hydrophilicity of the electrode surface does not significantly impact the ordering of HPE polymer or NOHM-I-HPE near the surface. Here, this study also indicates that the NOHM-I-HPE particles form a clear layer near the electrode surface immediately above an adsorbed layer of free polymer on the electrode surface. The addition of salt does not impact the layering of NOHM-I-HPE, though it does alter the conformation of the polymer grafted to the nanoparticle surface and free polymer sequestered near the surface. Finally, the application of negative potential results in an increased amount of free polymer near the electrode surface. Correlating the depth profile of free polymer and NOHM-I-HPE particles with the electrochemical performance indicates that this assembly of free polymer near the electrode surface in NOHM-I-HPE solutions contributes to the higher current density of the system. Therefore, this holistic study offers insight into the importance of the assembly of NOHM-I-HPE electrolyte and free polymer near the electrode surface in an electrochemical milieu on its performance.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Wafer-level handle replacement

A wafer includes a number of die, with each die including electronic integrated circuits and optical devices. The wafer has a top surface and a bottom surface and a base layer. The bottom surface of the wafer corresponds to a bottom surface of the base layer. A wafer support system is attached to the top surface of the wafer. A thickness of the base layer is removed to expose a target layer within the wafer and to give the wafer a new bottom surface. A replacement handle structure is attached to the new bottom surface of the wafer. The replacement handle structure includes a first thickness region and a second thickness region. The first thickness region is positioned closest to the new bottom surface. The first thickness region is formed of an optical cladding material that mitigates optical coupling between optical devices within the die and the replacement handle structure.

Meade, Roy Edward↗
DOE OSTI2024

Burton-Cabrera-Frank theory for the influence of off-cut direction on the growth of hcp crystals

The precise direction of the off-cut of a vicinal crystal surface determines the azimuth (in-plane angle) of the surface steps and thus their kink density. Here we develop a Burton-Cabrera-Frank (BCF) theory for step-flow crystal growth that includes the effects of step azimuth. We focus on the basal-plane surfaces of hexagonal close-packed (hcp) and related crystal structures, for which surface steps have alternating properties that depend on azimuth. We build on a previous treatment that considered only a single-step azimuth, 𝜙 = 0, that gives alternating steps of pure A and B type. As 𝜙 increases from zero, the density of kinks on the steps increases. For hcp-type crystals, in addition the structural difference between alternating steps decreases, until they become equivalent at 𝜙 = 30°. We consider the azimuth dependence of the step transparency, attachment, and repulsion parameters of the BCF model, including the effects of both geometrically required and thermally generated kinks. Example calculations are presented that demonstrate the overall effect of step azimuth on BCF predictions for step spacings during steady-state growth and for their dynamics during growth transients. Effects of symmetric and asymmetric step-step repulsion are discussed.

Ju, Guangxu↗
DOE OSTI2020

Fermi surface studies of the low-temperature structure of sodium

Sodium is the most abundant alkali-metal element and has one of the simplest electronic structures of any metal. At ambient conditions, sodium forms a body-centered-cubic lattice. However, during cooling, it undergoes a partial martensitic phase transition to a complex mixture of rhombohedral polytypes commencing from 36 K. Although the Fermi surface (FS) of bcc sodium has been extensively studied, not much attention has been given to the FS of the martensite structure. Here we report results for the Fermi surface and quantum oscillation (QO) frequencies of several energetically favorable crystal structures of Na at low temperature from first-principles calculations. Interestingly we find that despite drastic differences in the crystal structures of the candidate low-temperature phases of sodium, for all these phases the strongest quantum oscillation peak is centered at 28 kT. Our theoretical results are accompanied by experimental data of QO on a multigrain sodium sample at T = 0.3 K and B max = 18 T exhibiting a sharp peak at 28 kT, independent of the sample orientation. The persistence of this peak even in the presence of the structural transitions has an implication for using the quantum oscillations of polycrystalline sodium for high magnetic field calibration.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Reconstruction of the Bi 2 Sr 2 CaCu 2 O 8 + δ Fermi surface

The effects of structural supermodulation with the period $λ ≈ 26$ Å along the $b$ axis of Bi 2 Sr 2 CaCu 2 O 8 + δ have been observed in photoemission studies from the early days as the presence of “diffraction replicas” of the intrinsic electronic structure. Although predicted to affect the electronic structure of the Cu-O plane, the influence of supermodulation potential on Cu-O electrons has never been observed in photoemission. In the present study, we clearly see the effects on the Bi 2 Sr 2 CaCu 2 O 8 + δ electronic structure; we observe a hybridization of the intrinsic bands with the supermodulation replica bands in the form of avoided crossings and a corresponding reconstruction of the Fermi surface. We estimate the hybridization gap, $2Δ_h ~ 25$ meV, in the slightly underdoped samples. The hybridization weakens with doping and the anticrossing can no longer be resolved in strongly overdoped samples. In contrast, the “shadow” replica, shifted by ($π , π$) , is found not to hybridize with the original bands within our detection limits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗