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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 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Strain Fluctuations Unlock Ferroelectricity in Wurtzites

Ferroelectrics are of practical interest for non-volatile data storage due to their reorientable, crystallographically defined polarization. Yet efforts to integrate conventional ferroelectrics into ultrathin memories have been frustrated by film-thickness limitations, which impede polarization reversal under low applied voltage. Wurtzite materials, including magnesium-substituted zinc oxide (Zn,Mg)O, have been shown to exhibit scalable ferroelectricity as thin films. In this work, the origins of ferroelectricity in (Zn,Mg)O are explained, showing that large strain fluctuations emerge locally in (Zn,Mg)O and can reduce local barriers to ferroelectric switching by more than 40%. Concurrent experimental and computational evidence of these effects are provided by demonstrating polarization switching in ZnO/(Zn,Mg)O/ZnO heterostructures featuring built-in interfacial strain gradients. These results open up an avenue to develop scalable ferroelectrics by controlling strain fluctuations atomistically.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Hysteretic Four-Step Spin Crossover within a Three-Dimensional Porous Hofmann-like Material

Materials that display multiple stepped spin crossover (SCO) transitions with accompanying hysteresis present the opportunity for ternary, quaternary, and quinary electronic switching and data storage but are rare in existence. Herein, we present the first report of a four-step hysteretic SCO framework. Single-crystal structure analysis of a porous 3D Hofmann-like material showed long-range ordering of spin states: HS, HS 0.67 LS 0.33 , HS 0.5 LS 0.5 , HS 0.33 LS 0.67 , and LS. These detailed structural studies provide insight into how multistep SCO materials can be rationally designed through control of host–host and host–guest interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Magnetic Solitons and Thickness‐Dependent Magnetization Reversal in Interconnected Helical Nanowire Arrays

By expanding magnetic nanostructures into the third dimension, it is possible to introduce new interactions and realize new forms of magnetic textures and emergent phenomena. Consequently, this unlocks new opportunities for applications in data storage, unconventional computing and sensing by utilizing 3D devices with enhanced functionalities. Connected magnetic nanowires offer a unique platform for applications such as neuromorphic computing due to their tunability and the presence of multiple transport pathways. However to realize this promise, it is necessary to further our understanding of how to locally control the magnetization in 3D, nanowire-based geometries. In this work we show the formation of magnetic domain walls, vortices, anti-vortices, and linked vortex-anti-vortex pairs in interconnected helical nanowire arrays. We show how wire diameter and 3D geometric design can control the states that form and reveal the magnetization reversal mechanism. Hence, we demonstrate this to be a highly tunable system, where the magnetization can be readily reconfigured by an external magnetic field.

3D Nanomagnetism↗
DOE OSTI2017

Stencil computations for PDE-based applications with examples from DUNE and hypre

Here, stencils are commonly used to implement efficient on–the–fly computations of linear operators arising from partial differential equations. At the same time the term “stencil” is not fully defined and can be interpreted differently depending on the application domain and the background of the software developers. Common features in stencil codes are the preservation of the structure given by the discretization of the partial differential equation and the benefit of minimal data storage. We discuss stencil concepts of different complexity, show how they are used in modern software packages like hypre and DUNE, and discuss recent efforts to extend the software to enable stencil computations of more complex problems and methods such as inf–sup–stable Stokes discretizations and mixed finite element discretizations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Achieving Multimodal and Multicolor Luminescence in LaAlO 3 :Pr 3+ , Gd 3+ via Trap Engineering and Energy Transfer

Achieving multimodal luminescence within a single phosphor is vital for multifunctional applications but remains challenging due to complex color tuning and trap engineering. In this study, we report Pr 3+ and Gd 3+ co‐doped LaAlO 3 (LAO:PG) phosphors, designed through careful modulation of multilevel traps and Pr 3+ → Gd 3+ energy transfer dynamics. These materials exhibit diverse luminescence modes, including down‐conversion luminescence (DCL), up‐conversion luminescence (UCL), persistent luminescence (PersL), optically stimulated luminescence (OSL), and thermally stimulated luminescence (TSL) across a wide spectral range. Unlike previously studied Pr 3+ ‐doped LAO, the co‐doped LAO:PG shows DCL in both UV‐visible and NIR regions and displays ultraviolet‐C UCL under visible excitation. Notably, we observe, for the first time, PersL lasting several minutes in these phosphors—an improvement over the non‐PersL behavior of Pr 3+ ‐only doped LAO. Additionally, the LAO:PG phosphors exhibit strong OSL response. TSL analysis reveals five distinct trap levels linked to these properties. Density functional theory calculations further correlate intrinsic defects to these traps, supporting a proposed mechanism for the observed multimodal luminescence. These findings highlight LAO:PG as a promising platform for developing advanced phosphors with integrated luminescence modes, paving the way for future applications in data storage, phototherapy, and anti‐counterfeiting technologies.

Chemistry↗
DOE OSTI2023

Comparison of open‐source three‐dimensional reconstruction pipelines for maize‐root phenotyping

Abstract Understanding three‐dimensional (3D) root traits is essential to improve water uptake, increase nitrogen capture, and raise carbon sequestration from the atmosphere. However, quantifying 3D root traits by reconstructing 3D root models for deeper field‐grown roots remains a challenge due to the unknown tradeoff between 3D root‐model quality and 3D root‐trait accuracy. Therefore, we performed two computational experiments. We first compared the 3D model quality generated by five state‐of‐the‐art open‐source 3D model reconstruction pipelines on 12 contrasting genotypes of field‐grown maize roots. These pipelines included COLMAP, COLMAP+PMVS (Patch‐based Multi‐View Stereo), VisualSFM, Meshroom, and OpenMVG+MVE (Multi‐View Environment). The COLMAP pipeline achieved the best performance regarding 3D model quality versus computational time and image number needed. In the second test, we compared the accuracy of 3D root‐trait measurement generated by the Digital Imaging of Root Traits 3D pipeline (DIRT/3D) using COLMAP‐based 3D reconstruction with our current DIRT/3D pipeline that uses a VisualSFM‐based 3D reconstruction on the same dataset of 12 genotypes, with 5–10 replicates per genotype. The results revealed that (1) the average number of images needed to build a denser 3D model was reduced from 3000 to 3600 (DIRT/3D [VisualSFM‐based 3D reconstruction]) to around 360 for computational test 1, and around 600 for computational test 2 (DIRT/3D [COLMAP‐based 3D reconstruction]); (2) denser 3D models helped improve the accuracy of the 3D root‐trait measurement; (3) reducing the number of images can help resolve data storage problems. The updated DIRT/3D (COLMAP‐based 3D reconstruction) pipeline enables quicker image collection without compromising the accuracy of 3D root‐trait measurements.

09 BIOMASS FUELS↗
DOE OSTI2015

A Facile Solvothermal Synthesis of Octahedral Fe3O4 Nanoparticles

Magnetic nanoparticles are of great technological interest because they promise numerous potential opportunities in biomedicine and data storage. Although intriguing, these applications require exquisite control over nanostructure morphology in order to appropriately harness their magnetic properties. Most synthesis strategies reported to date are unable to routinely produce anisotropic Fe3O4 nanostructures with appropriate sizes to enable integration into biological systems. Here, we report a simple solvothermal synthesis for obtaining octahedral Fe3O4 nanoparticles with suitable sizes for cellular internalization. Furthermore, these ferromagnetic Fe3O4 octahedrons exhibit substantial saturation magnetization with minimal remanence, suggesting their potential applicability for a host of biomedical applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

Nitride-Oxide-Metal Heterostructure with Self-Assembled Core–Shell Nanopillar Arrays: Effect of Ordering on Magneto-Optical Properties

Magneto-optical (MO) coupling incorporates photon-induced change of magnetic polarization that can be adopted in ultrafast switching, optical isolators, mode convertors, and optical data storage components for advanced optical integrated circuits. However, integrating plasmonic, magnetic, and dielectric properties in one single material system poses challenges since one natural material can hardly possess all these functionalities. Here, co-deposition of a three-phase heterostructure composed of a durable conductive nitride matrix with embedded core–shell vertically aligned nanopillars, is demonstrated. Additionally, the unique coupling between ferromagnetic NiO core and atomically sharp plasmonic Au shell enables strong MO activity out-of-plane at room temperature. Further, a template growth process is applied, which significantly enhances the ordering of the nanopillar array. The ordered nanostructure offers two schemes of spin polarization which result in stronger antisymmetry of Kerr rotation. The presented complex hybrid metamaterial platform with strong magnetic and optical anisotropies is promising for tunable and modulated all-optical-based nanodevices.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Experimental and Theoretical Investigations of Magnetic Properties of Co Ferrite/Polyvinyl Alcohol Nanocomposites

Cobalt ferrite nanoparticles (NPs) have been synthesized by the modified co-precipitation technique in the presence of the polyvinyl alcohol (PVA) matrix. The structural and magnetic properties of NPs are tunable by means of interaction between the polymer and the surface of NPs. Magnetic properties of NPs were simulated using the accurate Monte Carlo (MC) method. In addition, the magnetic anisotropy constant has been obtained by means of the law of approach to saturation magnetization (LAS). The experimental and theoretical results are in good agreement with each other and show that the as-synthesized NPs are single domain and approximately non-interacting. The anisotropy constant and size of the NPs increase by increasing the concentration of precursors in the reaction medium. Nanocomposites have been characterized by X-ray diffraction (XRD) and Fourier transform infrared spectroscopy (FT-IR). Hysteresis loops were investigated at room temperature using a vibrating sample magnetometer (VSM). The crystallite size of single-domain NPs is lower than 20 nm, and the obtained results from FT-IR confirmed the interaction between PVA and the surface of the particles. These approximately non-interacting NPs are useful for magnetic data storage.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Impact of Rare Earth Gd{sup 3+} Ions on Structural and Magnetic Properties of Ni{sub 0.5}Zn{sub 0.5}Fe{sub 2−x}Gd{sub x}O{sub 4} Spinel Ferrite: Useful for Advanced Spintronic Technologies

In this article, we have synthesized the Gd{sup 3+}-doped Ni{sub 0.5}Zn{sub 0.5}Fe{sub 2−x}Gd{sub x}O{sub 4} (x = 0.05, 0.07, 1.0) ferrite samples using solid-state reaction route. The effects of Gd{sup 3+} doping on structural, vibrational, electrical and magnetic properties were studied. Structural and vibrational properties were characterized by x-ray diffraction (XRD), Raman, and FTIR spectroscopy. XRD data indicate that the Ni{sub 0.5}Zn{sub 0.5}Fe{sub 2−x}Gd{sub x}O{sub 4} ceramics crystallize in single-phase spinel cubic (Fd3m space group) structure. Infrared spectra show two strong absorption bands in the frequency range of 400–600 cm{sup −1} which were, respectively, attributed to tetrahedral and octahedral sites of the spinel ferrite. All the prepared samples show the typical dielectric dispersion having Maxwell–Wagner-type interfacial polarization. Decrease in dielectric constant and loss tangent has been observed with frequency and doping concentration. M − H plots reveal that all the samples exhibit ferrimagnetic nature at room temperature. A significant increase in the saturation magnetization has been observed upon the substitution of Gd{sup 3+} ions. All the as-prepared samples are isotropic and soft magnetic materials. These ferrite compounds are advantageous in advanced high-density data storage and high-frequency devices applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Effect of Annealing on Perpendicular Magnetic Anisotropy and Low Saturation Magnetization of MgO/Co{sub 2}FeAl/Mo Trilayer Films

In this study, we report our approach to manipulate the strength of perpendicular magnetic anisotropy (PMA) at oxide/ferromagnetic metal of Heusler alloy (HA) interface by tuning the parameter of annealing temperature. Robust PMA energy density (K{sub eff}) of ∼ 0.43 × 10{sup 6} erg/cm{sup 3} and small saturation magnetization (M{sub s}) as low as ∼ 248 emu/cm{sup 3} have been achieved for MgO/Co{sub 2}FeAl (CFA)/Mo stacks at 400 {sup ∘}C. We identify that PMA energy is thermally stable up to the maximum temperature of 400 {sup ∘}C. Effect of annealing temperature on surface morphology, grain distribution, and surface roughness of the stacks are investigated by atomic force microscopy (AFM). Further, X-ray photoelectron spectroscopy (XPS) study demonstrates that the interfacial oxidation decides the strong PMA property at MgO/Co{sub 2}FeAl interface during the annealing process. This MgO/CFA/Mo trilayer system can be a suitable candidate for the development of low-power consumption, huge-density data storage, high-thermal stability against the annealing temperature, and nonvolatile magnetic memories.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Advanced Processing of Functional Magnetic Materials

Functional materials, specifically those which respond to external stimuli such as magnetic and electrical field, are increasingly important for many green energy technologies. Functional magnetic materials are increasingly been investigated from basic and applied sciences perspectives. Probably, the best-known of these are permanent magnets, they are used to supply a magnetic field and are widely applied in motors, generators, data storage, sensors, and actuators. Other examples of functional materials include soft magnets, magnetocalorics, and thermoelectrics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Advances in Processing, Manufacturing, and Applications of Magnetic Materials

Magnetic materials are increasingly important for many green energy technologies. Probably, the best known of these are permanent magnets. They are used to supply a magnetic field and are widely used in actuators, motors, generators, data storage, and sensors. These are “hard magnets,” meaning that they retain a large permanent magnetization (difficult to be demagnetized), which is what makes them so useful in motors where an opposing magnetic field can be used to push against them. A coercivity (resistance to demagnetization) of ~400 Oe (32,000 A/m) or more is typically the threshold value for a hard magnet and is typical of isotropic sintered ferrite (SrFe 12 O 19 ) such as found in many “refrigerator magnets.” Comparably important soft magnets are useful for directing magnetic fields and can be very easily (de)magnetized. As such, they typically have a coercivity < 12.5 Oe (1000 A/m), and specialized very soft magnets can have coercivities < 0.00125 Oe (1 A/m). Some common applications include coil cores, transformer cores, and magnetic shielding. Additionally, they are important for many AC electrical applications such as inductors, filters, and resonators, particularly at high frequencies up to and including microwaves.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Differences in Sb 2 Te 3 growth by pulsed laser and sputter deposition

High quality van der Waals chalcogenides are important for phase change data storage, thermoelectrics, and spintronics. Using a combination of statistical design of experiments and density functional theory, we clarify how out-of-equilibrium van der Waals epitaxial deposition methods can improve the crystal quality of Sb 2 Te 3 films. We compare films grown by radio frequency sputtering and pulsed laser deposition (PLD). The growth factors that influence the crystal quality for each method are different. For PLD grown films a thin amorphous Sb 2 Te 3 seed layer most significantly influences the crystal quality. In contrast, the crystalline quality of films grown by sputtering is rather sensitive to the deposition temperature and less affected by the presence of a seed layer. This difference is somewhat surprising as both methods are out-of-thermal-equilibrium plasma-based methods. Non-adiabatic quantum molecular dynamics simulations show that this difference originates from the density of excited atoms in the plasma. The PLD plasma is more intense and with higher energy than that used in sputtering, and this increases the electronic temperature of the deposited atoms, which concomitantly increases the adatom diffusion lengths in PLD. In contrast, the adatom diffusivity is dominated by the thermal temperature for sputter grown films. These results explain the wide range of Sb 2 Te 3 and superlattice crystal qualities observed in the literature. Finally, these results indicate that, contrary to popular belief, plasma-based deposition methods are suitable for growing high quality crystalline chalcogenides.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Implementation and testing of the on-the-fly thermal scattering Monte Carlo sampling method for graphite and light water in MCNP6

Here, a proper treatment of thermal neutron scattering requires accounting for chemical binding through a scattering law S(α,β,T). Monte Carlo codes sample the secondary neutron energy and angle after a thermal scattering event from probability tables generated from S(α,β,T) tables at discrete temperatures, requiring a large amount of data for multiscale and multiphysics problems with detailed temperature gradients. We have previously developed a method to handle this temperature dependence on-the-fly during the Monte Carlo random walk using polynomial expansions in 1/T to directly sample the secondary energy and angle. In this paper, the on-the-fly method is implemented into MCNP6 and tested in both graphite-moderated and light water-moderated systems. The on-the-fly method is compared with the thermal ACE libraries that come standard with MCNP6, yielding good agreement with integral reactor quantities like k-eigenvalue and differential quantities like single-scatter secondary energy and angle distributions. The simulation runtimes are comparable between the two methods (on the order of 5–15% difference for the problems tested) and the on-the-fly fit coefficients only require 5–15 MB of total data storage.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Implantable photoelectronic charging (I-PEC) for medical implants

Medical implants with functionalities such as sensing, health monitoring, stimulation, diagnosis, and physiological treatment are rapidly growing. With the increasing functional sophistication and addition of modules such as data transmission, on-chip processing, and data storage, energy demand of the implantable system is also growing. Using implantable energy harvester either to recharge or ultimately replace hazardous battery is essential to provide a long-term sustainable solution. Furthermore, energy harvesting techniques using piezoelectric, thermoelectric, radio frequency power transmission, biofuel, and photoelectronic (or sometimes termed as “photovoltaic” in terms of solar light harvesting, i.e., PV) conversion, have been attempted for the implantable, but these methods are currently limited by insufficient power output, large footprint, and low efficiency. Nevertheless, the planar PV with potential of lighter weight, higher energy density, and higher efficiency, provides promising power solution for in-body medical implants. In this short review, we will discuss the potential opportunities and challenges associated with PV's for medical implants, covering materials, to devices, and to system level requirements.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Vibrational sum frequency generation spectroscopy reveals the inertness of chromium oxide (001) surfaces

Nanoengineered metal oxides such as Cr(III)-oxide (chromia) films have diverse potential applications in corrosion inhibition, remediation, energy generation, catalysis, data storage, and biological and environmental systems. Concerns about material degradation or oxidation to toxic chromate necessitate an understanding of chromia/aqueous interfaces, beginning with their hydroxylation and hydration behavior. Vibrational sum-frequency generation spectroscopy (vSFG) provides specific molecular-level information about water at the oxide/aqueous junction with high surface selectivity. To overcome the strong absorber problem typical of certain metal oxides in the UV–visible range during nonlinear optical studies, we employed molecular beam epitaxy to deposit transparent, epitaxial nanofilms of Cr 2 O 3 with (001) crystalline orientation on sapphire (Al 2 O 3 (001)) substrates, as confirmed by atomic force microscopy and X-ray diffraction. vSFG spectra of the air and water interfaces of the Cr 2 O 3 (001) films reveal hydroxyl features corresponding to both dissociated and molecular water on the surface. In contrast to the dangling hydroxyls found on the bare Al 2 O 3 (001) substrate, the hydroxyl groups on the deposited Cr 2 O 3 (001) nanofilm do not readily undergo isotopic H/D exchange when exposed to varying forms of D 2 O under ambient conditions. When considering the chemistries of the corresponding trivalent cations in aqueous solution, the finding is at variance with their similar acidities and proton exchange dynamics but consistent with markedly slower inner-sphere water ligand exchange of hexaquo Cr 3+ . This finding challenges the idea that proton and water exchange at the water/Cr₂O₃(001) interface are solely correlated, driven by the strength of metal-bridging oxygen bonds and surface hydroxyl distribution, without direct causation.

Boamah-Agyemang, Mavis D. [Pacific Northwest Natio↗
DOE OSTI2016

A mass-conserving lattice Boltzmann method with dynamic grid refinement for immiscible two-phase flows

A mass-conserving lattice Boltzmann method (LBM) for multiphase flows is presented in this paper. The proposed LBM improves a previous model (Lee and Liu, 2010 [21]) in terms of mass conservation, speed-up, and efficiency, and also extends its capabilities for implementation on non-uniform grids. The presented model consists of a phase-field lattice Boltzmann equation (LBE) for tracking the interface between different fluids and a pressure-evolution LBM for recovering the hydrodynamic properties. In addition to the mass conservation property and the simplicity of the algorithm, the advantages of the current phase-field LBE are that it is an order of magnitude faster than the previous interface tracking LBE proposed by Lee and Liu (2010) [21] and it requires less memory resources for data storage. Meanwhile, the pressure-evolution LBM is equipped with a multi-relaxation-time (MRT) collision operator to facilitate attainability of small relaxation rates thereby allowing simulation of multiphase flows at higher Reynolds numbers. Additionally, we reformulate the presented MRT-LBM on nonuniform grids within an adaptive mesh refinement (AMR) framework. Various benchmark studies such as a rising bubble and a falling drop under buoyancy, droplet splashing on a wet surface, and droplet coalescence onto a fluid interface are conducted to examine the accuracy and versatility of the proposed AMR-LBM. The proposed model is further validated by comparing the results with other LB models on uniform grids. A factor of about 20 in savings of computational resources is achieved by using the proposed AMR-LBM. As a more demanding application, the Kelvin–Helmholtz instability (KHI) of a shear-layer flow is investigated for both density-matched and density-stratified binary fluids. The KHI results of the density-matched fluids are shown to be in good agreement with the benchmark AMR results based on the sharp-interface approach. When a density contrast between the two fluids exists, a typical chaotic structure in the flow field is observed at a Reynolds number of 10000, which indicates that the proposed model is a promising tool for direct numerical simulation of two-phase flows.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗