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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 1,027 records · Page 57
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Optical tuning of the diamond Fermi level measured by correlated scanning probe microscopy and quantum defect spectroscopy

Quantum technologies based on quantum point defects in crystals require control over the defect charge state. Here we tune the charge state of shallow nitrogen-vacancy and silicon-vacancy centers by locally oxidizing a hydrogenated surface with moderate optical excitation and simultaneous spectral monitoring. The loss of conductivity and change in work function due to oxidation are measured in atmosphere using conductive atomic force microscopy and Kelvin probe force microscopy (KPFM). We correlate these scanning probe measurements with optical spectroscopy of the nitrogen-vacancy and silicon-vacancy centers created via implantation 15–25 nm beneath the diamond surface and annealing. The observed charge state of the defects as a function of optical exposure demonstrates that laser oxidation provides a way to precisely tune the Fermi level over a range of at least 2.00 eV. We also observe a significantly larger oxidation rate for implanted surfaces compared to unimplanted surfaces under ambient conditions. Here, combined with knowledge of the electron affinity of a surface, these results suggest KPFM is a powerful, high-spatial-resolution technique to advance surface Fermi level engineering for charge stabilization of quantum defects.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Doping Metallic Grain Boundaries to Control Atomic Structure and Damage Tolerance (Final Report)

The interfaces between crystals, known as grain boundaries, often act as sites for crack and void nucleation during plastic deformation of metallic materials. While it is known that interfacial character and structural state can greatly influence this damage nucleation process, the current level of control over such details is extremely limited. The objective of this project was to obtain a fundamental understanding of how metallic grain boundary structure can be controlled through intelligent doping, with the idea of inducing planned grain boundary phases or complexions. The effect of complexion structure on dislocation accommodation mechanisms was studied, to improve the field’s understanding of damage nucleation at interfaces. While mechanical damage was the primary focus, the project showed that amorphous complexions can also improve a material’s resistance to radiation damage, providing a single materials design concept that can address multiple important technological areas. This research used a combination of computational, experimental, and characterization techniques to isolate and understand the importance of nanoscale grain boundary structure and interfacial chemistry. The fundamental insights provided by this project enable the creation of advanced engineering metals with improved damage tolerance.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Synthesis of 2D layered transition metal (Ni, Co) hydroxides via edge-on condensation

Abstract Layered transition metal hydroxides (LTMHs) with transition metal centers sandwiched between layers of coordinating hydroxide anions have attracted considerable interest for their potential in developing clean energy sources and storage technologies. However, two-dimensional (2D) LTMHs remain largely understudied in terms of physical properties and applications in electronic devices. Here, for the first time we report > 20 μm α-Ni(OH) 2 2D crystals, synthesized from hydrothermal reaction. And an edge-on condensation mechanism assisted with the crystal field geometry is proposed to understand the 2D intra-planar growth of the crystals, which is also testified through series of systematic comparative studies. We also report the successful synthesis of 2D Co(OH) 2 crystals (> 40 μm) with more irregular shape due to the slightly distorted octahedral geometry of the crystal field. Moreover, the detailed structural characterization of synthesized α-Ni(OH) 2 are performed. The optical band gap energy is extrapolated as 2.54 eV from optical absorption measurements and the electronic bandgap is measured as 2.52 eV from reflected electrons energy loss spectroscopy (REELS). We further demonstrate its potential as a wide bandgap (WBG) semiconductor for high voltage operation in 2D electronics with a high breakdown strength, 4.77 MV/cm with 4.9 nm thickness. The successful realization of the 2D LTMHs opens the door for future exploration of more fundamental physical properties and device applications.

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

Localized strain profile in surface electrode array for programmable composite multiferroic devices

In this work, we investigate localized in-plane strains on the microscale, induced by arrays of biased surface electrodes patterned on piezoelectrics. Particular focus is given to the influence that adjacent electrode pairs have on one another to study the impact of densely packed electrode arrays. We present a series of X-ray microdiffraction studies to reveal the spatially resolved micrometer-scale strain distribution. The strain maps with micrometer-scale resolution highlight how the local strain profile in square regions up to 250 x 250 lm 2 in size is affected by the surface electrodes that are patterned on ferroelectric single-crystal [Pb(Mg 1/3 Nb 2/3 )O 3 ] x -[PbTiO 3 ] 1-x . The experimental measurements and simulation results show the influence of electrode pair distance, positioning of the electrode pair, including the angle of placement, and neighboring electrode pair arrangements on the strength and direction of the regional strain. Our findings are relevant to the development of microarchitected strain-mediated multiferroic devices. The electrode arrays could provide array-addressable localized strain control for applications including straintronic memory, probabilistic computing platforms, microwave devices, and magnetic-activated cell sorting platforms.

42 ENGINEERING↗
DOE OSTI2020

Prolate and oblate chiral liquid crystal spheroids

Liquid crystals are known to exhibit intriguing textures and color patterns, with applications in display and optical technologies. This work focuses on chiral materials and examines the palette of morphologies that arises when microdroplets are deformed into nonspherical shapes in a controllable manner. Specifically, geometrical confinement and mechanical strain are used to manipulate orientational order, phase transitions, and topological defects that arise in chiral liquid crystal droplets. Inspired by processes encountered in nature, where insects and animals often rely on strain and temperature to alter the optical appearance of dispersed liquid crystalline elements, chiral droplets are dispersed in polymer films and deformation induced by uniaxial or biaxial stretching. Our measurements are interpreted by resorting to simulations of the corresponding systems, thereby providing an in-depth understanding of the morphologies that arise in these materials. The reported structures and assemblies offer potential for applications in smart coatings, smart fabrics, and wearable sensors.

42 ENGINEERING↗
DOE OSTI2024

Ectopic Production of 3,4-Dihydroxybenzoate in Planta Affects Cellulose Structure and Organization

Lignocellulosic biomass is a highly sustainable and largely carbon dioxide neutral feedstock for the production of biofuels and advanced biomaterials. Although thermochemical pretreatment is typically used to increase the efficiency of cell wall deconstruction, genetic engineering of the major plant cell wall polymers, especially lignin, has shown promise as an alternative approach to reduce biomass recalcitrance. Poplar trees with reduced lignin content and altered composition were previously developed by overexpressing bacterial 3-dehydroshikimate dehydratase (QsuB) enzyme to divert carbon flux from the shikimate pathway. In this work, three transgenic poplar lines with increasing QsuB expression levels and different lignin contents were studied using small-angle neutron scattering (SANS) and wide-angle X-ray scattering (WAXS). SANS showed that although the cellulose microfibril cross-sectional dimension remained unchanged, the ordered organization of the microfibrils progressively decreased with increased QsuB expression. This was correlated with decreasing total lignin content in the QsuB lines. WAXS showed that the crystallite dimensions of cellulose microfibrils transverse to the growth direction were not affected by the QsuB expression, but the crystallite dimensions parallel to the growth direction were decreased by ~20%. Cellulose crystallinity was also decreased with increased QsuB expression, which could be related to high levels of 3,4-dihydroxybenzoate, the product of QsuB expression, disrupting microfibril crystallization. In addition, the cellulose microfibril orientation angle showed a bimodal distribution at higher QsuB expression levels. Altogether, this study provides new structural insights into the impact of ectopic synthesis of small-molecule metabolites on cellulose organization and structure that can be used for future efforts aimed at reducing biomass recalcitrance.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Finite-difference time-domain methods

The finite-difference time-domain (FDTD) method is a widespread numerical tool for full-wave analysis of electromagnetic fields in complex media and for detailed geometries. Applications of the FDTD method cover a range of time and spatial scales, extending from subatomic to galactic lengths and from classical to quantum physics. Technology areas that benefit from the FDTD method include biomedicine — bioimaging, biophotonics, bioelectronics and biosensors; geophysics — remote sensing, communications, space weather hazards and geolocation; metamaterials — sub-wavelength focusing lenses, electromagnetic cloaks and continuously scanning leaky-wave antennas; optics — diffractive optical elements, photonic bandgap structures, photonic crystal waveguides and ring-resonator devices; plasmonics — plasmonic waveguides and antennas; and quantum applications — quantum devices and quantum radar. This Primer summarizes the main features of the FDTD method, along with key extensions that enable accurate solutions to be obtained for different research questions. Additionally, hardware considerations are discussed, plus examples of how to extract magnitude and phase data, Brillouin diagrams and scattering parameters from the output of an FDTD model. Furthermore, the Primer ends with a discussion of ongoing challenges and opportunities to further enhance the FDTD method for current and future applications.

42 ENGINEERING↗
DOE OSTI2024

Performance analysis of photodetectors based on 2D materials and heterostructures

The unprecedented demand for sophisticated, self-powered, compact, ultrafast, cost-effective, and broadband light sensors for a myriad of applications has spurred a lot of research, precipitating in a slew of studies over the last decade. Apart from the photosensing ability of an active element in the light sensor, the device architecture is crucial in terms of photoinduced charge carrier generation and separation. Since the inception of graphene and the subsequent research growth in the atomically thin 2D materials, researchers have developed and adapted different families of 2D materials and device architectures, including single element 2D, 0D/2D, 2D/2D, 1D/2D stacked structures, and so on. Here this review discusses the recent reports on the light-sensing properties of various 2D materials, their heterostructures, and characteristics applicable to the ultraviolet-near infrared (UV-NIR), short-wave IR (SWIR), mid-wave IR (MWIR), long-wave IR (LWIR), and terahertz (THz) spectral ranges. It highlights the novelty of the burgeoning field, the heightened activity at the boundaries of engineering and materials science, particularly in the generation of charge carriers, their separation, and extraction, and the increased understanding of the underpinning science through modern experimental approaches. Devices based on the simultaneous effects of the pyro-phototronic effect (PPE) and the localized surface plasmon resonance (LSPR) effect, the photothermoelectric effect (PTE)-assisted photodetectors (PDs), waveguide-integrated silicon-2D PDs, metal-2D-metal PDs, and organic material PDs are examined rigorously. Theoretical treatment utilizing various computational approaches to investigate 2D materials and heterostructures for photodetection applications is also briefly discussed. At the end, current challenges and solutions to enhance the figures of merit of photodetectors are proposed.

2D transition metal chalcogenides↗
DOE OSTI2020

A Novel Laser 3D Printing Method for the Advanced Manufacturing of Protonic Ceramics

Protonic ceramics (PCs) with high proton conductivity at intermediate temperatures (300–600 °C) have attracted many applications in energy conversion and storage devices such as PC fuel/electrolysis cells, PC membrane reactors, hydrogen pump, hydrogen or water-permeable membranes, and gas sensors. One of the essential steps for fulfilling the practical utilization of these intermediate-temperature PC energy devices is the successful development of advanced manufacturing methods for cost-effectively and rapidly fabricating them with high energy density and efficiency in a customized demand. In this work, we developed a new laser 3D printing (L3DP) technique by integrating digital microextrusion-based 3D printing and precise and rapid laser processing (sintering, drying, cutting, and polishing), which showed the capability of manufacturing PCs with desired complex geometries, crystal structures, and microstructures. The L3DP method allowed the fabrication of PC parts such as pellets, cylinders, cones, films, straight/lobed tubes with sealed endings, microchannel membranes, and half cells for assembling PC energy devices. The preliminary measurement of the L3DP electrolyte film showed a high proton conductivity of ≈7 × 10−3 S/cm. This L3DP technique not only demonstrated the potential to bring the PCs into practical use but also made it possible for the rapid direct digital manufacturing of ceramic-based devices.

08 HYDROGEN↗
DOE OSTI2021

Thermodynamic properties of the Nd-Bi system via emf measurements, $\mathrm{DFT}$ calculations, machine learning, and $\mathrm{CALPHAD}$ modeling

Thermodynamic properties of the Nd-Bi system were investigated using a combination of experimental measurements, first-principles calculations based on density functional theory (DFT), data mining and machine learning (DM + ML) predictions, and calculation of phase diagrams (CALPHAD) modeling. The electromotive force (emf) of Nd-Bi alloys in molten LiCl-KCl-NdCl 3 at 773–973 K was measured via coulometric titration of Nd into Bi for the determination of thermochemical properties such as activity coefficients and solubilities of Nd in Bi. A new peritectic reaction of [liquid + NdBi 2 = Nd 3 Bi 7 ] at 774 K was confirmed using differential scanning calorimetry, structural (X-ray diffraction), and microstructural (scanning electron microscopy) analyses. The unknown crystal structure of NdBi2 was suggested to be a mixture of the anti-La 2 Sb configuration and the La 2 Te-type configuration based on ML predictions for over 26,000 data-mined AB 2 -type configurations together with DFT-based verifications. Using the newly acquired experimental data and DFT-based calculations, the thermodynamic description of the Nd-Bi system was remodeled, and a more complete Nd-Bi phase diagram was calculated, including the Nd 3 Bi 7 compound, invariant transition reactions, and liquidus temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Dynamics of self-hybridized exciton–polaritons in 2D halide perovskites

Abstract Excitons, bound electron–hole pairs, in two-dimensional hybrid organic inorganic perovskites (2D HOIPs) are capable of forming hybrid light-matter states known as exciton-polaritons (E–Ps) when the excitonic medium is confined in an optical cavity. In the case of 2D HOIPs, they can self-hybridize into E–Ps at specific thicknesses of the HOIP crystals that form a resonant optical cavity with the excitons. However, the fundamental properties of these self-hybridized E–Ps in 2D HOIPs, including their role in ultrafast energy and/or charge transfer at interfaces, remain unclear. Here, we demonstrate that >0.5 µm thick 2D HOIP crystals on Au substrates are capable of supporting multiple-orders of self-hybridized E–P modes. These E–Ps have high Q factors (>100) and modulate the optical dispersion for the crystal to enhance sub-gap absorption and emission. Through varying excitation energy and ultrafast measurements, we also confirm energy transfer from higher energy E–Ps to lower energy E–Ps. Finally, we also demonstrate that E–Ps are capable of charge transport and transfer at interfaces. Our findings provide new insights into charge and energy transfer in E–Ps opening new opportunities towards their manipulation for polaritonic devices.

42 ENGINEERING↗
DOE OSTI2023

Dipole ladders with large Hubbard interaction in a moiré exciton lattice

Two-dimensional semiconductor moiré superlattices have emerged as a powerful platform for engineering correlated electronic phenomena. On the other hand, optical excitation creates charge neutral interlayer excitons with an out-of-plane electric dipole. Strong onsite dipole–dipole interaction promises the formation of correlated bosonic states, akin to the Mott states of electrons, but has not yet been demonstrated. Here we report a large interaction between excitons occupying the same moiré lattice site—characterized by the Hubbard U parameter—and consequent dipole ladders with spin- and electron-filling dependence in WSe 2 /WS 2 moiré superlattices. Photoluminescence measurements show successive peaks emerging with an energy separation of around 34 meV above the ground state as the exciton density is increased. This corresponds to the sequential injection of excitons into a single site with an energy cost to overcome the large exciton Hubbard U, forming a dipole ladder. Based on findings of local magnetic moments at two holes per moiré cell, we show that excitons can also fill a second moiré orbital, establishing the two-orbital nature of the moiré potential landscape. Our results show that the Bose–Hubbard model with possible exciton crystal phases can be investigated in interacting opto-moiré quantum matter.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Strong graphene oxide nanocomposites from aqueous hybrid liquid crystals

Combining polymers with small amounts of stiff carbon-based nanofillers such as graphene or graphene oxide is expected to yield low-density nanocomposites with exceptional mechanical properties. However, such nanocomposites have remained elusive because of incompatibilities between fillers and polymers that are further compounded by processing difficulties. Here we report a water-based process to obtain highly reinforced nanocomposite films by simple mixing of two liquid crystalline solutions: a colloidal nematic phase comprised of graphene oxide platelets and a nematic phase formed by a rod-like high-performance aramid. Upon drying the resulting hybrid biaxial nematic phase, we obtain robust, structural nanocomposites reinforced with graphene oxide.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Needle-Like Ferroelastic Domains in Individual Ferroelectric Nanoparticles

Superior structural, physical and electronic properties make ferroelectric nanocrystals essential in enabling a range of next-generation devices. Ferroelectric responses are determined by crystal structure and domain morphology. The ability to reversibly displace, create and annihilate elastic domains is critical to device applications. Whereas electric-field control has been demonstrated for ferroelectric 180° surface domain walls and vortices, similar control of ferroelastic domains and domain boundaries within individual nanocrystals remains challenging. Using controlled external compressive and tensile axial stress, deterministic and reversible control of highly mobile ferroelastic domains and axial polarization in three dimensions is demonstrated in this study. While many studies exist on ferroelastic domains in thin films and bulk, little is known about ferroelastic interactions at the single nanoparticle level, especially involving domain boundaries. Through combining Bragg coherent X-ray diffractive imaging and Landau theory, strain gradients in individual BaTiO3 nanocrystals are shown to stabilize needle-like ferroelastic twin domains. These domains are highly labile under applied axial stress, producing a locally enhanced electric polarization mediated by a ferroelectric phase transition. The efficacy of Bragg coherent X-ray diffractive imaging in studying in operando domains in three-dimensions is demonstrated, while synergy with theory provides a paradigm for domain boundary engineering and potential for nanoscale functional devices.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Creation of color centers in diamond by recoil implantation through dielectric films

The need of near-surface color centers in diamond for quantum technologies motivates the controlled doping of specific extrinsic impurities into the crystal lattice. Further, recent experiments have shown that this can be achieved by momentum transfer from a surface precursor via ion implantation, an approach known as “recoil implantation.” Here, we extend this technique to incorporate dielectric precursors for creating nitrogen-vacancy (NV) and silicon-vacancy (SiV) centers in diamond. Specifically, we demonstrate that gallium focused-ion-beam exposure to a thin layer of silicon nitride or silicon dioxide on the diamond surface results in the introduction of both extrinsic impurities and carbon vacancies. These defects subsequently give rise to near-surface NV and SiV centers with desirable properties after annealing.

42 ENGINEERING↗
DOE OSTI2020

Photo-printing of faceted DNA patchy particles

Patchy particles with shape complementarity can serve as building blocks for assembling colloidal superstructures. Alternatively, encoding information on patches using DNA can direct assembly into a variety of crystalline or other preprogrammed structures. Here, we present a tool where DNA is used both to engineer shape and to encode information on colloidal particles. Two reactive oil emulsions with different but complementary DNA (cDNA) brushes are assembled into CsCl-like crystalline lattices. The DNA brushes are recruited to and ultimately localized at the junctions between neighboring droplets, which gives rise to DNA-encoded faceted patches. The emulsions are then solidified by ultraviolet (UV) polymerization, producing faceted patchy particles. The facet size and DNA distribution are determined by the balance between the DNA binding energy and the elastic deformation energy of droplets. This method leads to a variety of new patchy particles with directional interactions in scalable quantities.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

The Mu2e Crystal and SiPM Calorimeter: Construction Status

The Mu2e experiment at Fermilab searches for the neutrino-less conversion of a negative muon into an electron, with a distinctive signature of a mono-energetic electron with an energy of 104.967 MeV. The calorimeter is made of two disks of pure CsI crystals, each read out by two custom large-area UV-extended silicon photomultipliers (SiPMs). It plays a fundamental role in providing excellent particle identification capabilities and an online trigger filter while improving the track reconstruction, requiring better than 10% energy and 500 ps timing resolutions for 100 MeV electrons. In this article, we present the status of construction and the quality control (QC) performed on the produced crystals and photosensors, the development of the rad-hard electronics, and the most important results of the irradiation tests. Construction of the mechanics is also reported. Status and plans for the calorimeter assembly and its first commissioning are described.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2025

Understanding the deformation behavior of the γ rich transformative Fe 38.5 Mn 20 Co 20 Cr 15 Si 5 Cu 1.5 complex concentrated alloy using in situ synchrotron diffraction

In situ tensile testing coupled with synchrotron x-ray diffraction was used to study the deformation behavior of metastability-engineered Fe 38.5 Mn 20 Co 20 Cr 15 Si 5 Cu 1.5 complex concentrated alloy. Monitoring the evolution of phase fraction and strain hardening response allowed the determination of true critical stress for the onset of the transformation-induced plasticity (TRIP) to be ∼375 MPa, preceded by slip starting at ∼255 MPa. In situ EBSD was used to validate the critical stress for transformation at the microstructure level and observe slip traces to confirm prior slip activity before the transformation. Further, a modeling framework based on stacking fault energy (SFE) was developed to predict the critical stress for transformation. Modeling suggested the SFE of the alloy to fall nearly 15 mJ/m 2 , which agrees well with SFE values calculated using synchrotron peak shifting (12 mJ/m 2 ) and thermodynamic calculation (11 mJ/m 2 ). As a result of γ-fcc to ε-hcp phase transformation, new {0002} ε planes emerged parallel to unaligned {111} γ planes with the tensile loading following S-N orientation relationship. Such selective emergence of new diffraction rings corresponding to ε phase is understood based on the reorientation of γ crystals with reference to tensile axis. In conclusion, this approach can be extended to effectively design alloys based on critical stress required for activating different deformation mechanisms to further push the limits of the strength-ductility envelope.

Complex concentrated alloy↗