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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Spin Emitters beyond the Point Dipole Approximation in Nanomagnonic Cavities

Control over transition rates between spin states of emitters is crucial in a wide variety of fields ranging from quantum information science to the nanochemistry of free radicals. We present an approach to drive both electric and magnetic dipole-forbidden transitions of a spin emitter by placing it in a nanomagnonic cavity, requiring a description of both the spin emitter beyond the point dipole approximation and the vacuum magnetic fields of the nanomagnonic cavity with a large spatial gradient over the volume of the spin emitter. We specifically study the silicon vacancy (SiV – ) defect in diamond, whose Zeemansplit ground states comprise a logical qubit for solid-state quantum information processing, coupled to a magnetic nanoparticle serving as a model nanomagnonic cavity capable of concentrating microwave magnetic fields into deeply subwavelength volumes. Through first-principles modeling of the SiV – spin orbitals, we calculate the spin transition densities of magnetic dipole-allowed and -forbidden transitions and calculate their coupling rates to various multipolar modes of the nanomagnonic cavity. We envision using such a framework for manipulation of quantum spin states.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Prediction of Giant Thermoelectric Efficiency in Crystals with Interlaced Nanostructure

We present a theoretical study of the thermoelectric efficiency of “interlaced crystals”, recently discovered in hexagonal-CuInS2 nanoparticles. Interlaced crystals are I–III–VI 2 or II-IV-V 2 tetrahedrally bonded compounds. They have a perfect Bravais lattice in which the two cations have an infinite set of possible ordering patterns within the cation sublattice. The material comprises nanoscale interlaced domains and phases with corresponding boundaries. Here we employ density functional theory and large-scale molecular dynamics calculations based on model classical potentials to demonstrate that the phase and domain boundaries are effective phonon scatterers and greatly suppress thermal conductivity. However, the absence of both structural defects and strain in the interlaced material results in a minimal effect on electronic properties. Here, we predict an increase of thermal resistivity of up to 2 orders of magnitude, which makes interlaced crystals an exceptional candidate for thermoelectric applications.

density functional theory↗
DOE OSTI2020

Cadmium Selective Etching in CdTe Solar Cells Produces Detrimental Narrow-Gap Te in Grain Boundaries

Recent advances in design and processing technology have made possible commercialization of polycrystalline (px)-CdTe as a photovoltaic absorber. Grain boundaries (GBs) are the most prominent structural defects in these devices and undergo significant changes during device fabrication. However, the effects of device fabrication processes on these GBs are not entirely understood. Prevailing models of GBs in thin-film photovoltaics consider individual GBs to have homogeneous properties in their area. Here, using an aberration-corrected scanning transmission electron microscope (STEM)-based low-loss and core-loss electron energy-loss spectroscopy (EELS), we show that back-surface etching of CdTe leads to inhomogeneity within individual grain boundaries. We observe that etching the back surface leads to the conversion of a region of GBs from CdTe to an elemental Te, which has an only 0.33 eV band gap, as deep as 1 μm from the back surface. The presence of elemental Te in GBs this deep into the absorber layer will increase recombination in the absorber layer and limit the extractable open-circuit voltage, thus reducing device efficiency. However, additive methods for back contact formation such as deposition of Te, ZnTe, or other materials preserve the CdTe stoichiometry of the GBs. Thus, especially for the next generations of CdTe-based cells having longer minority carrier diffusion length and/or thinner absorber layers, additive back contacting methods are superior.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Atomically Resolved Electrically Active Intragrain Interfaces in Perovskite Semiconductors

Deciphering the atomic and electronic structures of interfaces is key to developing state-of-the-art perovskite semiconductors. However, conventional characterization techniques have limited previous studies mainly to grain-boundary interfaces, whereas the intragrain-interface microstructures and their electronic properties have been much less revealed. Herein using scanning transmission electron microscopy, we resolved the atomic-scale structural information on three prototypical intragrain interfaces, unraveling intriguing features clearly different from those from previous observations based on standalone films or nanomaterial samples. These intragrain interfaces include composition boundaries formed by heterogeneous ion distribution, stacking faults resulted from wrongly stacked crystal planes, and symmetrical twinning boundaries. The atomic-scale imaging of these intragrain interfaces enables us to build unequivocal models for the ab initio calculation of electronic properties. Our results suggest that these structure interfaces are generally electronically benign, whereas their dynamic interaction with point defects can still evoke detrimental effects. This work paves the way toward a more complete fundamental understanding of the microscopic structure-property-performance relationship in metal halide perovskites.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Machine learning potential assisted exploration of complex defect potential energy surfaces

Abstract Atomic-scale defects generated in materials under both equilibrium and irradiation conditions can significantly impact their physical and mechanical properties. Unraveling the energetically most favorable ground-state configurations of these defects is an important step towards the fundamental understanding of their influence on the performance of materials ranging from photovoltaics to advanced nuclear fuels. Here, using fluorite-structured thorium dioxide (ThO 2 ) as an exemplar, we demonstrate how density functional theory and machine learning interatomic potential can be synergistically combined into a powerful tool that enables exhaustive exploration of the large configuration spaces of small point defect clusters. Our study leads to several unexpected discoveries, including defect polymorphism and ground-state structures that defy our physical intuitions. Possible physical origins of these unexpected findings are elucidated using a local cluster expansion model developed in this work.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Using machine learning with optical profilometry for GaN wafer screening

Abstract To improve the manufacturing process of GaN wafers, inexpensive wafer screening techniques are required to both provide feedback to the manufacturing process and prevent fabrication on low quality or defective wafers, thus reducing costs resulting from wasted processing effort. Many of the wafer scale characterization techniques—including optical profilometry—produce difficult to interpret results, while models using classical programming techniques require laborious translation of the human-generated data interpretation methodology. Alternatively, machine learning techniques are effective at producing such models if sufficient data is available. For this research project, we fabricated over 6000 vertical PiN GaN diodes across 10 wafers. Using low resolution wafer scale optical profilometry data taken before fabrication, we successfully trained four different machine learning models. All models predict device pass and fail with 70–75% accuracy, and the wafer yield can be predicted within 15% error on the majority of wafers.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Thickness and microstructure effects in the optical and electrical properties of silver thin films

The optical and electrical response of metal thin films approaching thicknesses in the range of the electron mean free path is highly affected by electronic scattering with the interfaces and defects. Here, we present a theoretical and experimental study on how thickness and microstructure affect the properties of Ag thin films. We are able to successfully model the electrical resistivity and IR optical response using a thickness dependent electronic scattering time. Remarkably, the product of electronic scattering time and resistivity remains constant regardless of the thickness (τx ρ = C), with a value of 59 ± 2 μΩ cm ⋅ fs for Ag films in the investigated range from 3 to 74 nm. Our findings enable us to develop a theoretically framework that allows calculating the optical response of metal thin films in the IR by using their measured thickness and resistivity. An excellent agreement is found between experimental measurements and predicted values. This study also shows the theoretical lower limit for emissivity in Ag thin films according to their microstructure and thickness. Application of the model presented here will allow rapid characterization of the IR optical response of metal thin films, with important application in a broad spectrum of fundamental and industrial applications, including optical coatings, low-emissivity windows and semiconductor industry.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Designing high-performance superconductors with nanoparticle inclusions: Comparisons to strong pinning theory

One of the most promising routes for achieving high critical currents in superconductors is to incorporate dispersed, non-superconducting nanoparticles to control the dissipative motion of vortices. However, these inclusions reduce the overall superconducting volume and can strain the interlaying superconducting matrix, which can detrimentally reduce T c . Consequently, an optimal balance must be achieved between the nanoparticle density n p and size d. Determining this balance requires garnering a better understanding of vortex–nanoparticle interactions, described by strong pinning theory. Here, we map the dependence of the critical current on nanoparticle size and density in (Y 0.77 , Gd 0.23 )Ba 2 Cu 3 O 7-δ films in magnetic fields of up to 35 T and compare the trends to recent results from time-dependent Ginzburg–Landau simulations. We identify consistency between the field-dependent critical current J c (B) and expectations from strong pinning theory. Specifically, we find that J c ∝ B -α , where α decreases from 0.66 to 0.2 with increasing density of nanoparticles and increases roughly linearly with nanoparticle size d/ξ (normalized to the coherence length). At high fields, the critical current decays faster (~B -1 ), suggesting that each nanoparticle has captured a vortex. When nanoparticles capture more than one vortex, a small, high-field peak is expected in J c (B). Due to a spread in defect sizes, this novel peak effect remains unresolved here. Finally, we reveal that the dependence of the vortex creep rate S on nanoparticle size and density roughly mirrors that of α, and we compare our results to low-T nonlinearities in S(T) that are predicted by strong pinning theory.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Enhanced charge density wave coherence in a light-quenched, high-temperature superconductor

Superconductivity and charge density waves (CDWs) are competitive, yet coexisting, orders in cuprate superconductors. To understand their microscopic interdependence, a probe capable of discerning their interaction on its natural length and time scale is necessary. We use ultrafast resonant soft x-ray scattering to track the transient evolution of CDW correlations in YBa 2 Cu 3 O 6+x after the quench of superconductivity by an infrared laser pulse. We observe a nonthermal response of the CDW order characterized by a near doubling of the correlation length within ≈1 picosecond of the superconducting quench. Our results are consistent with a model in which the interaction between superconductivity and CDWs manifests inhomogeneously through disruption of spatial coherence, with superconductivity playing the dominant role in stabilizing CDW topological defects, such as discommensurations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Micromagnetism in a planar system with a random magnetic anisotropy and two-dimensional magnetic correlations

The hysteresis loops and the micromagnetic structure of a ferromagnetic nanolayer with a randomly oriented local easy magnetization axis and two-dimensional magnetization correlations are studied using a micromagnetic simulation. The properties and the micromagnetic structure of the nanolayer are determined by the competition between the anisotropy and exchange energies and by the dipole–dipole interaction energy. The magnetic microstructure can be described as an ensemble of stochastic magnetic domains and topological magnetization defects. Dipole–dipole interaction suppresses the formation of topological magnetization defects. The topological defects in the magnetic microstructure can cause a sharper change in the coercive force with the crystallite size than that predicted by the random magnetic anisotropy model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

On the mechanisms of stress relaxation and intensification at the lithium/solid-state electrolyte interface

Under electrochemical cycling, stress intensification and relaxation within small volumes at the lithium/solid-state electrolyte (SSE) interface are thought to be critical factors contributing to mechanical failure of the SSE and subsequent short-circuiting of the device. Nanoindentation has been used to examine the diffusion-limited pressure lithium can support in the absence of active dislocation sources at high homologous temperatures. Based on the underlying physics of this deformation mechanism, a simple perturbation model coupling local current density, elastic stress, and diffusional creep relaxation is introduced. Combining this analysis with the indentation results, it is possible to describe a defect length scale which is too large for effective diffusional creep relaxation, but too small for efficient dislocation multiplication. In this instance, the properties of the SSE may become critical, and relevant indentation results of the SSE are described. Lastly, the final outcome of the proposed analysis is a newly developed deformation mechanism map.

36 MATERIALS SCIENCE↗
DOE OSTI2019

An overview of interface-dominated deformation mechanisms in metallic nanocomposites elucidated using in situ straining in a TEM

Nanostructured multiphase metallic materials present extraordinary properties, such as high strength, enhanced fatigue and radiation resistance, and thermal stability, compared to conventional bulk metallic materials. Previous research studies have shown that their deformation and fracture behavior are dominated by defect interactions at internal interfaces. In situ straining, including nanoindentation, compression, and tension, in a transmission electron microscope (TEM) has emerged as a powerful tool to investigate the physics of defect–interface interactions at the nano-scale and even atomic scale. Here, the mechanistic insights gained from these experiments coupled with dislocation theory and atomistic modeling has helped develop a fundamental understanding of the mechanical properties. In this article, through some recent investigations on observing dislocation and interface activities, crack propagation, and nanopillar compression, we present current progress in utilizing in situ TEM straining to examine interface-dominated deformation mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Prototype Stilbene Neutron Collar II

A neutron collar using stilbene organic scintillator cells for fast neutron counting is described for the assay of fresh low enriched uranium (LEU) fuel assemblies. The prototype stilbene collar has a form factor similar to standard He-3 based collars and uses an AmLi interrogation neutron source. This report describes the simulation, using a custom LLNL developed MCNPX, of list mode neutron correlation data on various fuel assemblies. Some of these fuel assemblies have neutron absorbers (burnable Gd poisons) and partial defect s (DU, Fe, Pb pins). Calibration curves (doubles vs 235 U linear mass density) are presented for fast (with Cd lining) mode of operation. The modeling incorporates LLNL developed neutron crosstalk correction algorithms and stilbene light output detector response quench function. Pileup issues are addressed using the LLNL code GamGen / RadSrc to estimate the flux of alpha decay gammas from the fuel assemblies on the stilbene cells with and without Pb shielding. One panel of the prototype collar using 10 high-efficiency 4”x2” stilbene cells from Inrad Optics, using LLNL developed technology, has been constructed and calibrated for optimal PSD and data acquisition electronics. Several sources (AmLi, AmBe, Cf, DD, and DT) have been measured with the single panel and the measured data is consistent with the modeling. A novel part of our work was to determine the light output (LO) quench function for the Inrad 4” x 2” stilbene crystals through a LLNL-MCNPX simulation based optimized fitting of the measured LO data.

42 ENGINEERING↗
DOE OSTI2022

High-Silicon Steel Strip by Single-Step Shear Deformation Processing

It is well known that Fe-Si alloys with Si content higher than in conventional electrical sheet steels (>3.2% Si) can make a significant impact in improving the efficiency of electrical motors if they are available in sheet/foil (strip) forms at suitable cost. While the magnetic and electrical attributes (e.g., resistivity, core loss) of these high-Si Fe alloys, of relevance to electrical motor core laminations, are known to be exceptional, the alloys have limited workability, making them difficult to produce consistently in sheet/foil (strip) forms. Current processing techniques such as rolling, while adequate for producing conventional electrical steel sheet, do have important disadvantages - large energy consumption and emissions, limitations in processing of low-workability alloys (e.g., high-Si content steels), large-scale plant infrastructure, and less than adequate capability to engineer sheet metals with specific microstructures (e.g., fine-grained) and crystallographic textures (e.g., shear textures). It is therefore of interest to have an alternative commercial process that can produce sheet/foil (strip) from high-Si Fe alloys and which can also overcome some of the deficiencies of current multistage strip processes. The goal of the present project was design and demonstration of a new energy-efficient pilot process for producing high-Si electrical steel strip of commercial widths and thickness, and with superior electrical and magnetic properties than current electrical steels (Fe-3.2% Si as benchmark). The applications domain for these steels is electrical motor core laminations. We have addressed this goal by accomplishment of the following specific objectives and tasks: a) Development of an Fe-4Si-4Cr alloy with electrical resistivity >80 μΩ-cm, induction flux density >1.48 T at 5000 A/m and core loss 35% lower than the benchmark 3.2% Si alloy. The alloy which meets DOE target specifications for motor core attributes was designed with the Si content controlled for the electrical properties and the Cr content tailored to meet material/process workability requirements. b) A unique machining-based deformation processing system was designed and scaled-up to produce strip of commercial width (25 mm to 150 mm) and thickness (up to 0.5 mm) from the Fe-4Si-4Cr alloy and other alloys of varied workability including copper, Al6061-T6 and naval brass. The key attributes of the machining-based strip production are deformation processing by concentrated simple-shear; single-step production of strip from ingot using compact machine infrastructure; strip surface finish of Ra 0.35 to 1 micrometer that is comparable/superior to that of rolled strip; discrete production of strip that can potentially be done at point of use; and controllability of strip mechanical/formability properties by deformation control. c) The electrical, magnetic, surface quality, mechanical, formability, and metallurgical properties/attributes of the machining-based strip were established by direct ASTM standard or equivalent measurement techniques. d) Punching characteristics of the strip in terms of load, edge quality and macro defects were similar to those of conventional 3.2% Si electrical steels. These punching characteristics are critical from a manufacturability perspective for motor/transformer core applications. e) A modeling framework for energy analysis of multistage rolling and the machining-based deformation processing has been established. Application of this modeling to the two strip-processes showed that the machining-based process requires significantly lower specific energy for processing, ~ 25% of that for rolling. The modeling framework can be adapted for a range of sheet-metal forming, bulk metal forming, and machining processes. It can be used to identify key parameters controlling process specific energy. f) A comparative analysis of advantages and disadvantages of machining-based processing against rolling for strip production. The single stage machining-based processing, with compact infrastructure, represents a new manufacturing paradigm for sheet and foil manufacturing that can potentially also be applied to advanced titanium, aluminum, copper and magnesium alloys. The goals and objectives were accomplished by a cross-disciplinary project team comprising of personnel from Purdue University; M4 Sciences LLC, a small-business focused on advanced manufacturing technology development; the Pacific Northwest National Labs; and tool manufacturers. The team is currently in advanced discussions with multiple entities for future process development for commercialization.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Regulation of BolA abundance mediates morphogenesis in Fremyella diplosiphon

Filamentous cyanobacterium Fremyella diplosiphon is known to alter its pigmentation and morphology during complementary chromatic acclimation (CCA) to efficiently harvest available radiant energy for photosynthesis. F. diplosiphon cells are rectangular and filaments are longer under green light (GL), whereas smaller, spherical cells and short filaments are prevalent under red light (RL). Light regulation of bolA morphogene expression is correlated with photoregulation of cellular morphology in F. diplosiphon. Here, we investigate a role for quantitative regulation of cellular BolA protein levels in morphology determination. Overexpression of bolA in WT was associated with induction of RL-characteristic spherical morphology even when cultures were grown under GL. Overexpression of bolA in a ΔrcaE background, which lacks cyanobacteriochrome photosensor RcaE and accumulates lower levels of BolA than WT, partially reverted the cellular morphology of the strain to a WT-like state. Overexpression of BolA in WT and ΔrcaE backgrounds was associated with decreased cellular reactive oxygen species (ROS) levels and an increase in filament length under both GL and RL. Morphological defects and high ROS levels commonly observed in ΔrcaE could, thus, be in part due to low accumulation of BolA. Together, these findings support an emerging model for RcaE-dependent photoregulation of BolA in controlling the cellular morphology of F. diplosiphon during CCA.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Phase Stability of Yttrium Titanium Oxide

This proposed study aims at elevating Idaho National Laboratory (INL)’s portfolio in nuclear material research on two major fronts: 1) expanding INL’s material characterization capabilities to provide holistic microstructural and microchemical characterization ranging from atomic scale to millimeter scale, and 2) filling the knowledge gap on the effect of microstructural evolution on material phase stability at extreme conditions resembling those inside nuclear reactors, using Yttrium-Titanium-Oxide (YTO) as a model material. Previous research indicated the kinetics of phase transition of YTO materials varies between bulk samples and powder samples, suggesting that microstructural characteristics such as defect, micro-strain, and crystallite size could play a significant role in phase transition. The effect of crystallite size on the thermodynamics of phase transition has been well documented for other ceramic materials at nanometer crystallite size, with potential impacts from surface and strain energy and defects. In this proposed study, we will perform microstructural (micro-strain, crystallite size, defects, phase) and microchemical (elemental mapping) analyses through in-situ high temperature measurements using X-ray diffraction (XRD; at millimeter scale for powder and bulk samples) and transmission electron microscopy (TEM, at nanometer scale and atomic scale for powder and thin foil samples), to provide a comprehensive view of the effect of microstructural and microchemical evolution on phase transition and phase stability of YTO materials. These findings will also establish a roadmap and provide new insights on the phase stability of other materials that are critical to nuclear energy and other renewable energy infrastructure. Besides advancing our understanding of this fundamental material science question, this project will also enable the development of state-of-the-art material characterization capabilities at INL/MFC for microstructural and microchemical analysis at high temperature conditions. The new collaboration between the High-Resolution Materials Characterization group at INL and the Electron Microscopy group at the University of Florida (UF) in this project will open the possibilities for more fruitful and synergetic cutting-edge nuclear material research in the future.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electrically-driven IMT and volatile memristor behavior in NdNiO 3 films

Abstract Transition metal oxides with insulator-metal transitions (IMTs) are uniquely suited for volatile memristor devices that mimic the spiking of biological neurons. Unlike most non-volatile memristors, which often operate via ion migration into filaments, volatile devices utilize a reversible phase change that returns to a ground state in the absence of applied stimulus. In these devices, Joule heating triggers the IMT and changes the bulk resistivity rather than influencing conduction through defects, as in previous studies. This volatile resistive switching behavior has previous been leveraged in niobium and vanadium oxides, but not in rare-earth nickelates, despite their tunable transition temperatures. This study demonstrates an electrically driven IMT in the prototypical rare-earth nickelate, NdNiO 3 , in large area devices. While previous work examining the electrically-driven IMT in NdNiO 3 suggests defect-dominated conduction, this study shows clear s-type negative differential resistance (NDR) consistent with temperature-dependent resistivity measurements. The NDR peak-to-valley voltage scales linearly with temperature as expected for conductivity pathways dominated by bulk IMT behavior. Unlike other transition metal oxides, which are modeled using the insulator-metal phase fraction as the internal state variable, a thermoelectric model with temperature as the internal state variable is found to more accurately describe the current–voltage characteristic of NdNiO 3 volatile memristors. Overall, we report the synthesis, fabrication, and characterization of NdNiO 3 volatile memristors with resistivity dominated by bulk-like IMT behavior which is scalable and not dependent upon oxygen vacancy migration or defect mediated conduction pathways.

36 MATERIALS SCIENCE↗