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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 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Designing an impedance-based technique for studying corrosion on cladding materials

In nuclear cladding materials, changes in structure and chemistry over the lifetime of claddings can have a significant impact on fuel and reactor performance. Currently, chemical evolution over the lifetime of the fuel and cladding materials can only be inferred using post-irradiation examination. As an alternative to post-irradiation measurements, electrochemical impedance spectroscopy (EIS) can provide an in-pile measurement of changes in chemistry in oxides and hydrides. The objective of this study is to develop an impedance based sensing technology for measuring spatial- and time-resolved in-pile changes in cladding chemistry in order to understand the mechanisms of hydride formation, hydride dealloying and associated cladding corrosion so that a mitigation strategy and technology can be developed for reactor safe operation. Two prototype impedance-based sensors were designed and assembled using Zr-4 as working electrode and Pt as counter and reference electrode. One sensor is tubular type and the other one is plate-type. These sensors will be tested in static autoclave to investigate the effects of various environmental conditions (including temperature, pressure, and water chemistry) on cladding material corrosion mechanisms. These in-situ EIS sensors would provide corrosion-layer parameters in high-temperature water, such as (1) total layer thickness, (2) the evolution of oxide structures as uniform layer dielectric or sublayer(s), and (3) the possible electrochemistry of the volume corrosion process and the solid/liquid interface, such as the cyclic nature of corrosion of Zr alloys in high-temperature water. This work was focused on electrochemical sensor development, targeting cladding oxides/hydrides under thermodynamic equilibria; characterization of samples using Kelvin probe force microscopy (SKPFM), Raman spectroscopy, and scanning electron microscopy (SEM) with energy-dispersive X-ray spectroscopy (EDS) to provide high-resolution co-localized characterization of zirconium oxide and metal/oxide interface.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Layer-engineered interlayer charge transfer in WSe 2 /WS 2 heterostructures

The layer thickness determines the electronic structure of two-dimensional (2D) materials, leading to different band alignments, which are crucial for the transition metal dichalcogenides heterostructures. Here, we investigated the heterostructure of WSe 2 /WS 2 with different layer thicknesses by steady-state and transient absorption spectroscopy. We observed different ultrafast charge transfer behaviors in 1L-WSe 2 /2L-WS 2 and 2L-WSe 2 /2L-WS 2 few-layer heterostructures. We demonstrate that the layer thickness determines the sequence of intralayer exciton relaxation and interlayer charge transfer. The valley transfer of the band edge induced by the layer thickness can effectively mediate the hot carrier transfer time and interlayer exciton lifetime. Furthermore, these provide us a deeper understanding of carrier dynamics in 2D indirect bandgap semiconductor heterostructures.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Solar cell comprising a metal-oxide buffer layer and method of fabrication

A perovskite-based solar cell comprising a transparent electrode disposed on a buffer layer that protects the perovskite from damage during the deposition of the electrode is disclosed. The buffer material is deposited using either low-temperature atomic-layer deposition, chemical-vapor deposition, or pulsed chemical-vapor deposition. In some embodiments, the perovskite material is operative as an absorption layer in a multi-cell solar-cell structure. In some embodiments, the perovskite material is operative as an absorption layer in a single junction solar cell structure.

Bush, Kevin Alexander↗
DOE OSTI2025

Interactions Between Clouds and Wind-Driven Surface Heat Exchanges over Land

Earth system model experiments show that increasing horizontal resolution fundamentally alters the simulated soil-moisture-precipitation feedback. Kilometer-scale simulations often produce weaker or even negative feedback compared to coarse-resolution models. A key difference of kilometer-scale models is that they resolve mesoscale secondary circulations, including boundary layer horizontal rolls and cellular structures, in addition to cold pools and downdrafts associated with convective precipitation. However, because the relevant processes occur on yet-smaller scales, these circulations are often poorly resolved. This project demonstrated that boundary layer secondary circulations significantly affect surface heat exchanges and wind gusts, and that current model parameterizations can misrepresent these processes at kilometer-scale resolution. Using DOE Atmospheric Radiation Measurement (ARM) observations and targeted experiments with the DOE Energy Exascale Earth System Model (E3SM), we identified physically unrealistic wind gust and surface flux responses to secondary circulations, diagnosed a systematic overestimation of wind shear in convective cold pools, and uncovered a multivariate relationship between land surface fluxes and the scales of updrafts that form shallow cumulus clouds. These findings provide observation-based recommendations for improving parameterizations of surface fluxes and wind gusts in high-resolution Earth system models, thereby reducing uncertainty in convective storm prediction and land-atmosphere feedbacks.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Affordable Solid Panel “Perfect Wall” System

This report, Affordable Solid Panel “Perfect Wall” System , reviews and analyzes a novel building assembly—which features an innovative large format Solid Panel Structure and utilizes the “perfect wall” concept of having high-performance moisture and thermal control layers on the exterior of the structural components.

14 SOLAR ENERGY↗
DOE OSTI2020

Theoretical search for possible Li–Ni–B crystal structures using an adaptive genetic algorithm

The structural diversity of rare-earth and transition metal borides indicates that alkali-transition metal borides (A-T-B) show tremendous promise in exhibiting a variety of crystal structures with different dimensionalities of T-B frameworks. On the other hand, the A-T-B ternary systems are severely underexplored because of the synthetic challenges associated with their preparation. Accurate and efficient computational predictions of low-energy stable and metastable phases can identify the optimal compositions of the hypothetical compounds in the A-T-B systems to guide the synthesis. As such, in this work, we have computationally discovered several new phases in the Li–Ni–B ternary system. The newly discovered LiNiB, Li 2 Ni 3 B, and Li 2 NiB phases expand the existing theoretical database, and the convex-hull surface of Li–Ni–B has been re-constructed. The lowest energy structure of the LiNiB compound has been found by an adaptive genetic algorithm with layered motif, which matches with the experimentally determined structure. According to our electrochemical calculations, LiNiB and another predicted layered Li 2 NiB compounds have great potential as anode materials for lithium batteries. The Li 2 Ni 3 B compound with the space group P4 3 32 was predicted to crystallize in a cubic structure composed of distorted octahedral units of BNi 6 , which is isostructural to two noncentrosymmetric superconductors Li 2 Pd 3 B and Li 2 Pt 3 B. While we were unable to experimentally confirm the Li 2 Ni 3 B compound utilizing the hydride synthetic route, attempts to synthesize this compound by alternate methods remain highly desirable, considering its potential superconducting properties.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Roles of Hydrogen Bonds and Alignment in Oriented Attachment of Gibbsite Nanoparticles: Insights from Molecular Dynamics

Oriented attachment (OA) of nanoparticles is an important crystal growth pathway in the synthesis of hierarchical structures. Although a significant understanding of OA has been made, the effect of atomistic misalignment and the roles of solvent/particle and particle/particle interactions on the structure–energy relationship during an OA remain elusive. In this study, we perform molecular dynamics simulations to calculate the potential of mean force (PMF) profile for gibbsite particle translation on a gibbsite slab with 1 or 2 intervening water layers (1W or 2W). The structures of the gibbsite surfaces and the confined water are analyzed to determine how the number and type of hydrogen bonds (H-bonds) influence the free energy profile during the translation. The PMF profile exhibits a periodicity of length 5.078 Å, consistent with the gibbsite unit cell size along the translation direction. The changes in the surface–water and water–water hydrogen bond network and water and surface OH groups’ orientations during the translation are strongly coupled with the changes in the PMF profile in the 1W case. However, when increasing the number of intervening water layers from 1W to 2W, the particle/slab misalignment becomes a dominant factor controlling the behavior of the PMF profile. We also establish a method to quantify misalignment between the particle and the slab, which exhibits a strong correlation with the free energy for the 2W case. These results shed more light into the roles of particle/slab misalignment and hydrogen bond network in the OA of mineral particles in aqueous solution.

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

Hybrid Molecular Beam Epitaxy for Single-Crystalline Oxide Membranes with Binary Oxide Sacrificial Layers

The advancement in thin-film exfoliation for synthesizing oxide membranes has led to possibilities for creating artificially assembled heterostructures with structurally and chemically incompatible materials. The sacrificial layer method is a promising approach to exfoliate as-grown films from a compatible material system, allowing for their integration with dissimilar materials. Nonetheless, the conventional sacrificial layers often possess an intricate stoichiometry, thereby constraining their practicality and adaptability, particularly when considering techniques such as molecular beam epitaxy (MBE). This is where easy-to-grow binary alkaline-earth-metal oxides with a rock salt crystal structure are useful. These oxides, which include (Mg, Ca, Sr, Ba)O, can be used as a sacrificial layer covering a much broader range of lattice parameters compared to conventional sacrificial layers and are easily dissolvable in deionized water. In this study, we show the epitaxial growth of the single-crystalline perovskite SrTiO 3 (STO) on sacrificial layers consisting of crystalline SrO, BaO, and Ba 1–x Ca x O films, employing a hybrid MBE method. Our results highlight the rapid (≤5 min) dissolution of the sacrificial layer when immersed in deionized water, facilitating the fabrication of millimeter-sized STO membranes. Using high-resolution X-ray diffraction, atomic-force microscopy, scanning transmission electron microscopy, impedance spectroscopy, and scattering-type near-field optical microscopy (SNOM), we demonstrate single-crystalline STO membranes with bulk-like intrinsic dielectric properties. The employment of alkaline earth metal oxides as sacrificial layers is likely to simplify membrane synthesis, particularly with MBE, thus expanding the research and application possibilities.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Electronic structure, and magnetic and superconducting pairing tendencies of the alternating single layer–bilayer stacking nickelate La 5 ⁢Ni 3 ⁢O 11 under pressure

Nickelates have continued to surprise since their unconventional superconductivity was discovered. Recently, the layered nickelate La 5 ⁢Ni 3 ⁢O 11 with hybrid single-layer and bilayer stacking showed superconductivity under high pressure. This compound combines features of single-layer La 2 ⁢NiO 4 and bilayer La 3 ⁢Ni 2 ⁢O 7 , but its pairing mechanism remains to be understood. Motivated by this finding, here we report a comprehensive theoretical study of this system. Our density functional theory calculations reveal that the undistorted P4/mmm phase without pressure is unstable due to three distortion modes. As pressure increases, these modes are suppressed, leading to the high-symmetry P4/mmm phase without NiO 6 octahedron tilting. Moreover, the “charge transfer” between the single-layer and bilayer sublattices was observed, leading to hole doping in the single-layer blocks. Our random-phase approximation calculations indicate a leading 𝑑 𝑥 2 −𝑦 2 -wave pairing state that arises from spin-fluctuation scattering between Fermi surface states mainly originating from the single-layer blocks and additional weaker contributions from the bilayer blocks. These spin fluctuations could be detected by inelastic neutron scattering as a strong peak at 𝐪 = (𝜋,𝜋). Our findings distinguish La 5 ⁢Ni 3 ⁢O 11 from other nickelate superconductors discovered so far and the high-𝑇 𝑐 cuprates. We also discuss both similarities and differences between La 5⁢ Ni 3 ⁢O 11 and other hybrid stacking nickelates.

Zhang, Yang [Univ. of Tennessee, Knoxville, TN (Un↗
DOE OSTI2020

Method of manufacturing a three-dimensional carbon structure

The present invention is directed to a method of manufacturing a three-dimensional carbon structure. The method requires graphene layers and/or graphene oxide layers. The layers can be provided such that they correspond to the cross-section of a pre-defined shape. In this regard, the method of the present invention can be employed to manufacture a three-dimensional carbon structure having a custom shape.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Optimal toolpath design of additive manufactured composite cylindrical structures

Structural design optimization for additive manufacturing is primarily focused on planar layer-by-layer processes and design of composite cylindrical structures does not often accommodate manufacturing constraints. In this study, we propose to optimize the toolpath trajectory of additively manufactured composite cylinders comprised of multiple thin cylindrical annuli. Additionally, our printing process is based on direct ink writing in which short carbon fibers in a thermoset resin are extruded through a moving nozzle to build up a structure. Since the fibers are primarily aligned in the flow direction of the extrudate, the printing trajectory influences the material properties of the composite structure. To accommodate this, we define the toolpaths as contours of parameterized level-set functions. This parameterization allows us to optimize the material properties and impose manufacturing constraints such as no-overlap, no-sag, minimum radius of curvature, and continuity of the toolpaths. Several examples illustrate the optimization procedure.

42 ENGINEERING↗
DOE OSTI2021

Interferometric 4D-STEM for Lattice Distortion and Interlayer Spacing Measurements of Bilayer and Trilayer 2D Materials

Van der Waals materials composed of stacks of individual atomic layers have attracted considerable attention due to their exotic electronic properties that can be altered by, e.g., manipulating the twist angle of bilayer materials or the stacking sequence of trilayer materials. To fully understand and control the unique properties of these few-layer materials, a technique that can provide information about their local in-plane structural deformations, twist direction, and out-of-plane structure is needed. In principle, interference in overlap regions of Bragg disks originating from separate layers of a material encodes 3D information about the relative positions of atoms in the corresponding layers. Here, an interferometric 4D scanning transmission electron microscopy technique is described that utilizes this phenomenon to extract precise structural information from few-layer materials with nm-scale resolution. It is demonstrated how this technique enables measurement of local pm-scale in-plane lattice distortions as well as twist direction and average interlayer spacings in bilayer and trilayer graphene, and therefore provides a means to better understand the interplay between electronic properties and precise structural arrangements of few-layer 2D materials.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Multilayered microstructures with shape memory effects for vertical deployment

This paper presents a fabrication and characterization of multilayered microstructures with shape memory effects enabling large vertical deployment under electro-thermal actuation. Our previous research demonstrated vertical deployment of such microstructures by the effect of thermal mismatch. Development of equiatomic NiTi layers in the multilayered microstructure is investigated further for shape memory effects. Multilayered microstructures are built by sputtered NiTi layers and a lift-off process. Negative photoresist ma-N1420 enables clean lift-off of 500 nm thick NiTi layers by forming a significant undercut profile after development. The parametric study on co-sputter powers for Ti and Ni 50 Ti 50 targets suggests that 100 W RF on Ti target and 200 W DC on Ni 50 Ti 50 target can deposit Ni 49.62 Ti 50.38 layers. X-Ray Diffraction (XRD) and Atomic Force Microscopy (AFM) were used to study the crystal structures and surface topography of NiTi layers. XRD results of post-annealed Ni 49.62 Ti 50.38 layers show coexistence of austenite and martensitic phases at room temperature, suggesting that the transformation temperature of such NiTi layers should be approximate 20 °C. The surface topography of Ni 49.62 Ti 50.38 layers reveals substantial increase of surface roughness at ambient conditions after the annealing. Experimental verification of the multilayered microstructure for vertical deployment was carried out by Signatone Probe Station and Dual Scanning Electron Microscope/Focused Ion Beam (SEM/FIB) system. Finally, a vertical deployment of the two-dimensional (2D) multilayered microstructures for three-dimensional (3D) can be detected by applying a constant voltage of 0.04 V, and the expected 3D deployment displacement is enlarged from 2 μm to 10 μm by introducing the shape memory effect.

42 ENGINEERING↗
DOE OSTI2021

Design and Demonstration of AlxIn1-xP Multiple Quantum Well Light-Emitting Diodes

Direct bandgap AlxIn1-xP alloys offer an advantage for red and amber light-emitting diode (LED) operation over conventional (AlxGa1-x)0.5In0.5P alloys due to their higher direct bandgap energies. However, the coupled variation of its bandgap energy and lattice constant present challenges for fabricating quantum well-based LED devices on GaAs substrates. Here, we present the design and demonstration of AlxIn1-xP red and amber LEDs incorporating multiple quantum well structures. Strain balancing the quantum well layers and manipulating the AlxIn1-xP conduction band energy through control of spontaneous atomic ordering produce structures with higher electron confinement barriers than comparable (AlxGa1-x)0.5In0.5P LEDs. We also discuss future improvements that must be made to realize high efficiency red and amber LEDs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Multiplication of freestanding III-V semiconductor membranes from a single wafer by alternating growth with amorphous graphene interlayer

Freestanding single-crystalline III-V compound semiconductors are important building blocks for functional devices due to their high electron mobilities, a wide range of bandgaps, and excellent optoelectronic properties. Despite efforts to produce such membranes by detaching epitaxial layers from donor wafers, current methods suffer from either slow processes or poor material quality. Here, we demonstrate a technique to grow and harvest multiple epitaxial membranes with extremely high throughput at the wafer scale. For this, a process to directly grow amorphous graphene on III-V substrates in metal-organic chemical vapor deposition reactors is developed, which enables an advanced remote epitaxy scheme comprised of multiple alternating layers of amorphous graphene and III-V epitaxial layers that can be formed by a single epitaxy run. Each epilayer in the multi-stack structure is then harvested by layer-by-layer peeling, producing multiple freestanding membranes with unprecedented throughput from a single wafer. Because amorphous graphene provides a weak van der Waals interface that allows peeling at the interface without damaging the epilayer or the substrate, wafers can be reused for subsequent membrane production. Therefore, this work represents a meaningful step toward high-throughput and low-cost production of single-crystal membranes that can be heterointegrated.

Han, Ne Myo↗