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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 307 records · Page 17

Repairable and Reconfigurable Structured Liquid Circuits

The advance of printed electronics is significantly bolstered by the development of liquid-state electronics that overcome the inherent limitations in flexibility and reconfigurability of solid-state electronics. By integrating the biocompatibility and conductivity of sulfonated polyaniline (S-PANI) and phytic acid (PA) with the reconfigurability of structured liquids, highly conductive all-liquid threads are developed. The dense packing and overlap of PA/S-PANI complexes at an oil/water interface promotes in-plane electron transport, and standard four-point probe measurements of PA/S-PANI interfacial assemblies demonstrate enhanced electrical properties. Notably, the rapid jetting of the ink phase into the matrix phase allows for liquid threads to be printed, enabling the fabrication of large-scale, conductive pathways between two electrodes and liquid circuits. Upon mechanical cleavage of the liquid wires, circuits can be broken, but will easily self-repair using an electric field, making this motif useful in the design of switches as well as restoring conductive pathways in series or in parallel. In conclusion, the demonstrated flexibility and reconfigurability these PA/S-PANI wires possess hold significant promise for their practical use in the design of flexible and adaptive bioelectronics that can be repaired on demand, signifying a transformative step in the evolution of liquid electronic materials.

36 MATERIALS SCIENCE↗

Visualizing Oxidation Mechanisms in Few-Layered Black Phosphorus via In Situ Transmission Electron Microscopy

Layered two-dimensional (2D) black phosphorus (BP) exhibits novel semiconducting properties including a tunable bandgap and high electron mobility. However, the poor stability of BP in ambient environment severely limits potential for application in future electronic and optoelectronic devices. While passivation or encapsulation of BP using inert materials/polymers has emerged as a plausible solution, a detailed fundamental understanding of BP's reaction with oxygen is imperative to rationally advance its use in applications. Here, we use in situ environmental transmission electron microscopy to elucidate atomistic structural changes in mechanically exfoliated few-layered BP during exposure to varying partial pressures of oxygen. An amorphous oxide layer is seen on the actively etching BP edges, and the thickness of this layer increases with increasing oxygen partial pressure, indicating that oxidation proceeds via initial formation of amorphous P x O y species which sublime to result in the etching of the BP crystal. We observe that while few-layered BP is stable under the 80 kV electron beam (e-beam) in vacuum, the lattice oxidizes and degrades at room temperature in the presence of oxygen only in the region under the e-beam. The oxidative etch rate also increases with increasing e-beam dosage, suggesting the presence of an energy barrier for the oxidation reaction. Preferential oxidative etching along the [0 0 1] and [0 0 1] crystallographic directions is observed, in good agreement with density functional theory calculations showing favorable thermodynamic stability of the oxidized BP (0 0 $\bar{1}$) planes compared to the (1 0 0) planes. Finally, we expect the atomistic insights and fundamental understanding obtained here to aid in the development of novel approaches to integrate BP in future applications.

2D materials↗

Nature of the magnetic stripes in fully oxygenated La 2 CuO 4+y

We present triple-axis neutron scattering studies of static and dynamic magnetic stripes in an optimally oxygen-doped cuprate superconductor, La 2 CuO 4+y , which exhibits a clean superconducting transition at T c = 42 K. Polarization analysis reveals that the magnetic stripe structure is equally represented along both of the tetragonal crystal axes and that the fluctuating stripes display significant weight for in-plane as well as out-of-plane spin components. Both static magnetic order as well as low-energy fluctuations are fully developed in zero applied magnetic field and the low-energy spin fluctuations at ℏω = 0.3 – 10 meV intensify on cooling. We interpret this as an indication that superconductivity and low-energy spin fluctuations coexist microscopically in spatial regions which are separated from domains with static magnetic order.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Probabilistic distributions of pinhole defects in atomic layer deposited films on polymeric substrates

Pinhole defects in atomic layer deposition (ALD) coatings were measured in an area of 30 cm{sup 2} in an ALD reactor, and these defects were represented by a probabilistic cluster model instead of a single defect density value with number of defects over area. With the probabilistic cluster model, the pinhole defects were simulated over a manufacturing scale surface area of ∼1 m{sup 2}. Large-area pinhole defect simulations were used to develop an improved and enhanced design method for ALD-based devices. A flexible thermal ground plane (FTGP) device requiring ALD hermetic coatings was used as an example. Using a single defect density value, it was determined that for an application with operation temperatures higher than 60 °C, the FTGP device would not be possible. The new probabilistic cluster model shows that up to 40.3% of the FTGP would be acceptable. With this new approach the manufacturing yield of ALD-enabled or other thin film based devices with different design configurations can be determined. It is important to guide process optimization and control and design for manufacturability.

42 ENGINEERING↗

Global Magni4icence, or: 4G Networks

The global magnificent four theory is the homological version of a maximally supersymmetric $(8+1)$-dimensional gauge theory on a Calabi-Yau fourfold fibered over a circle. In the case of a toric fourfold we conjecture the formula for its twisted Witten index. String-theoretically we count the BPS states of a system of $D0$-$D2$-$D4$-$D6$-$D8$-branes on the Calabi-Yau fourfold in the presence of a large Neveu-Schwarz $B$-field. Mathematically, we develop the equivariant $K$-theoretic DT4 theory, by constructing the four-valent vertex with generic plane partition asymptotics. Physically, the vertex is a supersymmetric localization of a non-commutative gauge theory in $8+1$ dimensions.

Mathematics↗

MPAS-Albany Land Ice (MALI): a variable-resolution ice sheet model for Earth system modeling using Voronoi grids

Abstract. We introduce MPAS-Albany Land Ice (MALI) v6.0, a new variable-resolution land ice model that uses unstructured Voronoi grids on a plane or sphere. MALI is built using the Model for Prediction Across Scales (MPAS) framework for developing variable-resolution Earth system model components and the Albany multi-physics code base for the solution of coupled systems of partial differential equations, which itself makes use of Trilinos solver libraries. MALI includes a three-dimensional first-order momentum balance solver (Blatter–Pattyn) by linking to the Albany-LI ice sheet velocity solver and an explicit shallow ice velocity solver. The evolution of ice geometry and tracers is handled through an explicit first-order horizontal advection scheme with vertical remapping. The evolution of ice temperature is treated using operator splitting of vertical diffusion and horizontal advection and can be configured to use either a temperature or enthalpy formulation. MALI includes a mass-conserving subglacial hydrology model that supports distributed and/or channelized drainage and can optionally be coupled to ice dynamics. Options for calving include eigencalving , which assumes that the calving rate is proportional to extensional strain rates. MALI is evaluated against commonly used exact solutions and community benchmark experiments and shows the expected accuracy. Results for the MISMIP3d benchmark experiments with MALI's Blatter–Pattyn solver fall between published results from Stokes and L1L2 models as expected. We use the model to simulate a semi-realistic Antarctic ice sheet problem following the initMIP protocol and using 2 km resolution in marine ice sheet regions. MALI is the glacier component of the Energy Exascale Earth System Model (E3SM) version 1, and we describe current and planned coupling to other E3SM components.

54 ENVIRONMENTAL SCIENCES↗

The Aerodynamics of the Curled Wake: A Simplified Model in View of Flow Control

When a wind turbine is yawed, the shape of the wake changes and a curled wake profile is generated. The curled wake has drawn a lot of interest because of its aerodynamic complexity and applicability to wind farm controls. The main mechanism for the creation of the curled wake has been identified in the literature as a collection of vortices that are shed from the rotor plane when the turbine is yawed. This work extends that idea by using aerodynamic concepts to develop a control-oriented model for the curled wake based on approximations to the Navier-Stokes equations. The model is tested and compared to large-eddy simulations using actuator disk and line models. The model is able to capture the curling mechanism for a turbine under uniform inflow and in the case of a neutral atmospheric boundary layer. Here, the model is then tested inside the FLOw Redirection and Induction in Steady State framework and provides excellent agreement with power predictions for cases with two and three turbines in a row.

17 WIND ENERGY↗

The aerodynamics of the curled wake: a simplified model in view of flow control

Abstract. When a wind turbine is yawed, the shape of the wake changes and a curled wake profile is generated. The curled wake has drawn a lot of interest because of its aerodynamic complexity and applicability to wind farm controls. The main mechanism for the creation of the curled wake has been identified in the literature as a collection of vortices that are shed from the rotor plane when the turbine is yawed. This work extends that idea by using aerodynamic concepts to develop a control-oriented model for the curled wake based on approximations to the Navier–Stokes equations. The model is tested and compared to time-averaged results from large-eddy simulations using actuator disk and line models. The model is able to capture the curling mechanism for a turbine under uniform inflow and in the case of a neutral atmospheric boundary layer. The model is then incorporated to the FLOw Redirection and Induction in Steady State (FLORIS) framework and provides good agreement with power predictions for cases with two and three turbines in a row.

17 WIND ENERGY↗

Challenges and Lessons Learned Performing Subsurface Investigations at a Radiologically Contaminated Site in an Urban Area - 17391

At the Formerly Utilized Sites Remedial Action Program (FUSRAP) Maywood Superfund Site (FMSS) the U.S. Army Corps of Engineers (USACE) has performed minimally intrusive (i.e. non-excavation) sub-surface investigations in soils, underneath roadways, and within buildings to generate information needed to determine whether contaminated material was present and to delineate the nature and extent. Given that thorium-232 (Th-232) contaminated material is present below various surfaces and that the current iteration of the Multi-Agency Radiation survey and Site Investigation Manual (MARSSIM) has only marginal guidance on evaluating and releasing subsurface data, survey design and implementation required detailed up front planning and post investigation analysis and reporting. This paper will discuss the approaches USACE utilized during a recent roadway investigation, some of the challenges encountered, a discussion of techniques used and results obtained, and an overall summary of pitfalls identified and lessons learned for future efforts. In order to evaluate selected areas, direct push technology was utilized in conjunction with plastic tubing to facilitate core capture and sample collection. PVC piping was inserted in each bore hole to prevent borehole collapse and facilitate downhole gamma logging. Soil samples were collected from the surface, from native material or the bottom of the boring, and from the interval or intervals which exhibited elevated downhole gamma readings, and from areas with an identifiable marker of contamination (i.e. soil discoloration) at the judgement of the field staff. Data was collected and evaluated using the approaches laid out in MARSSIM as best possible. As MARSSIM was developed to only address surface contamination, USACE, in agreement with regulators and stakeholders, utilized a 'varying plane' approach, where samples are evaluated as if on a single plane, and only the highest concentration encountered at any point is considered. Because the areas investigated were not easily cast into simple geometric shapes adhering to MARSSIM design criteria, it was important to ensure that Survey Unit design for Class 1 Survey Units were reasonable. All Class 1 SUs were contiguous survey units. Class 2 survey units were allowed to be non-contiguous provided that they are situated in close proximity to one another and share the same geology, conceptual site model, history, and radionuclide concentrations. The information contained in this paper will benefit Projects working with subsurface contamination which may require subsurface investigation and an understanding of the logistical, technological, and regulatory challenges. The ultimate outcome of this effort was the successful delineation of areas of contamination which will facilitate current utility work and guide future remediation. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Probing Basal and Prismatic Planes of Graphitic Materials for Metal Single Atom and Subnanometer Cluster Stabilization

Abstract Supported metal single atom catalysis is a dynamic research area in catalysis science combining the advantages of homogeneous and heterogeneous catalysis. Understanding the interactions between metal single atoms and the support constitutes a challenge facing the development of such catalysts, since these interactions are essential in optimizing the catalytic performance. For conventional carbon supports, two types of surfaces can contribute to single atom stabilization: the basal planes and the prismatic surface; both of which can be decorated by defects and surface oxygen groups. To date, most studies on carbon‐supported single atom catalysts focused on nitrogen‐doped carbons, which, unlike classic carbon materials, have a fairly well‐defined chemical environment. Herein we report the synthesis, characterization and modeling of rhodium single atom catalysts supported on carbon materials presenting distinct concentrations of surface oxygen groups and basal/prismatic surface area. The influence of these parameters on the speciation of the Rh species, their coordination and ultimately on their catalytic performance in hydrogenation and hydroformylation reactions is analyzed. The results obtained show that catalysis itself is an interesting tool for the fine characterization of these materials, for which the detection of small quantities of metal clusters remains a challenge, even when combining several cutting‐edge analytical methods.

Vidal, Mathieu↗

Strain and crystallographic identification of the helically concaved gap surfaces of chiral nanoparticles

Identifying the three-dimensional (3D) crystal plane and strain-field distributions of nanocrystals is essential for optical, catalytic, and electronic applications. However, it remains a challenge to image concave surfaces of nanoparticles. Here, we develop a methodology for visualizing the 3D information of chiral gold nanoparticles ≈ 200 nm in size with concave gap structures by Bragg coherent X-ray diffraction imaging. The distribution of the high-Miller-index planes constituting the concave chiral gap is precisely determined. The highly strained region adjacent to the chiral gaps is resolved, which was correlated to the 432-symmetric morphology of the nanoparticles and its corresponding plasmonic properties are numerically predicted from the atomically defined structures. This approach can serve as a comprehensive characterization platform for visualizing the 3D crystallographic and strain distributions of nanoparticles with a few hundred nanometers, especially for applications where structural complexity and local heterogeneity are major determinants, as exemplified in plasmonics.

36 MATERIALS SCIENCE↗

Phase-field modeling of void anisotropic growth behavior in irradiated zirconium

A three-dimensional (3D) phase field model was developed to study the effects of surface energy and diffusivity anisotropy on void growth behavior in irradiated Zr. The gamma surface energy function, which is used in the phase field model, was developed with the surface energy anisotropy calculated from the molecular dynamics (MD) simulations. It is assumed that vacancies have much larger mobility in c-axis than a- and b- axes while interstitials have much larger mobility in basal plane then that in c-axis. With the model, the equilibrium void morphology and the effect of defect concentrations and defect mobility anisotropy on void growth behavior were simulated. The simulations demonstrated that 1) The developed phase-field model can correctly reproduce the faceted void morphology predicted by the Wullf construction. 2) With isotropic diffusivity the void prefers to grow on the basal plane. 3) When the vacancy has large mobility along c-axis and interstitial has a large mobility on the basal plane of hexagonal closed packed (hcp) Zr alloys a platelet void grows in c-direction and shrinks on the basal plane, which is in agreement with the experimental observation of void growth behavior in irradiated Zr.

36 MATERIALS SCIENCE↗

Linking sintering stresses to nano modification in the microstructure of BaLa4Ti4O15 by transmission electron microscopy

Highlights: • by systematic HRTEM studies we link the microstructural changes in BLT ceramics to the external pressure applied during sintering; • we developed a mechanistic understanding of the role of stress in sintering; • external stresses during sintering affect the microstructural development at the nanoscale level, being responsible for the creation of higher defective bulk and grain boundary regions; • observation of high density of stacking faults (which generally arrises due to the Ti vacancy layers) indicates that the applied stress is modifying the stacking of AO{sub 3} layers of BLT which in turn creates Ti vacancy layer and stacking faults; • stress assisted sintering has, therefore, the potential to be used as a tool to design microstructures and achieve tailored properties, as suggested from our previous results in BLT and BNT. - Abstract: High quality factor and a temperature stable resonant frequency make BaLa{sub 4}Ti{sub 4}O{sub 15} (BLT) ceramics attractive materials for microwave applications. Aiming to exploit the effects of external stresses on the development of textured and anisotropic microstructures to optimise MW properties, the influence of applied external pressure during sintering of BLT ceramics is analysed. HRTEM and geometric phase analysis (GPA) showed that stresses applied during sintering, trigger the nucleation and growth of faults hypothesised to be due to the errors in the AO{sub 3} layer (basal plane) stacking sequence of the hexagonal perovskite structure. The results reveal a strong correlation between the high concentration of structural defects and the development of anisotropic microstructures, which tune the properties of BLT. Stresses applied during sintering are therefore a promising tool to design material properties.

36 MATERIALS SCIENCE↗

VISCOUS BOUNDARY LAYERS OF RADIATION-DOMINATED, RELATIVISTIC JETS. I. THE TWO-STREAM MODEL

Using the relativistic equations of radiation hydrodynamics in the viscous limit, we analyze the boundary layers that develop between radiation-dominated jets and their environments. In this paper we present the solution for the self-similar, 2D, plane-parallel two-stream problem, wherein the jet and the ambient medium are considered to be separate, interacting fluids, and we compare our results to those of previous authors. (In a companion paper we investigate an alternative scenario, known as the free-streaming jet model.) Consistent with past findings, we show that the boundary layer that develops between the jet and its surroundings creates a region of low-density material. These models may be applicable to sources such as super-Eddington tidal disruption events and long gamma-ray bursts.

79 ASTRONOMY AND ASTROPHYSICS↗

FY21 Progress Report: SRNL Analysis of ICCWR LCM and WAMS data for Corrosion and Cracking

The development of algorithms for machine learning and data analysis for the 3013 Surveillance Program is a collaborative effort by the Savannah River National Laboratory (SRNL) and the University of South Carolina (USC). For corrosion detection, Laser Confocal Microscope (LCM) or Wide Area 3D Measurement System (WAMS) data is extracted from large binary files, with software written to convert the data to physical attributes (e.g., height, color and grayscale values; all as functions of a location in a plane projection). A user-friendly Matlab Graphical User Interface (GUI) that reads data from either LCM or WAMS files was developed to integrate input data with software developed for processing and evaluation. The GUI can selectively download binary data, interrogate data attributes, label data, flag significant features, execute Machine Learning (ML) algorithms, output parameters for trained ML algorithms, report ML model accuracy with respect to labeled data, and generate graphical representations for various analyses. Features can be called out by user-specified thresholds, manual labeling or machine learning algorithms when they have been completed. The ability to rapidly label data is important because of the volume of data required for training machine learning algorithms. The GUI has the flexibility to allow addition of improved ML algorithms, methods for data visualization, and statistical computations. Statistical analyses via the GUI include areas of pits within a defined range of pit depths, correlations between Red-Green-Blue (RGB) or grayscale intensity and relative surface height, covariances between values associated with features, and feature histograms. The development of supervised machine learning algorithms, however, has been hindered by a lack of training data. The machine learning algorithms for crack identification are being refined but require improvements to the true positive rate for crack detection. This shortcoming is an artifact of the limited training data currently available, perhaps more so than the structure of the neural networks. At present, the best results are had from a consensus over an ensemble of randomly generated Deep Neural Network (DNN) or Convolutional Neural Network (CNN) algorithms. Although the consensus accuracy method has yielded optimum true positive and true negative rates in excess of 80%, additional validation testing is necessary. In addition to the suite of LCM data that was initially used, and which represents the majority of the work presented in this report, WAMS image data was also reviewed at a preliminary level. The review included a comparison between image resolution and dynamic range for each method. WAMS (ZON file) image data was found to have a pixel pitch of 3.69μm compared to 1 μm for the LCM (vk4 file) data, which implies a lower resolution for the WAMS images. Conversely, the ratio of dynamic range of the WAMS data to the LCM data was approximately 41:20 for height data, suggesting that information from WAMS should more accurately determine the depth of pits. At present, the significance of the greater dynamic range of the WAMS data relative to the LCM data has not yet been evaluated.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

Modeling and Testing Miniature Torsion Specimens for SiC Joining Development Studies for Fusion

The international fusion community has designed a miniature torsion specimen for neutron irradiation studies of joined SiC and SiC/SiC composite materials. Miniature torsion joints based on this specimen design were fabricated using displacement reactions between Si and TiC to produce Ti3SiC2 + SiC joints with CVD-SiC and tested in torsion-shear prior to and after neutron irradiation. However, many of these miniature torsion specimens fail out-of-plane within the CVD-SiC specimen body, which makes it problematic to assign a shear strength value to the joints and makes it difficult to compare unirradiated and irradiated joint strengths to determine the effects of the irradiation. Finite element elastic damage and elastic-plastic damage models of miniature torsion joints are developed that indicate shear fracture is likely to occur within the body of the joined sample and cause out-of-plane failures for miniature torsion specimens when a certain modulus and strength ratio between the joint material and the joined material exists. The model results are compared and discussed with regard to unirradiated and irradiated joint test data for a variety of joint materials. The unirradiated data includes Ti3SiC2 + SiC/CVD-SiC joints with tailored joint moduli, and includes steel/epoxy and CVD-SiC/epoxy joints. The implications for joint data based on this sample design are discussed.

Joining:Fusion:Torsion:Modeling and Simulation↗

Reentrant superconductivity through a quantum Lifshitz transition in twisted trilayer graphene

A series of recent experiments has demonstrated robust superconductivity in magic-angle twisted trilayer graphene (TTG). In particular, a recent work by Cao et al. [Nature (London) 595, 526 (2021)] studies the behavior of the superconductor in an in-plane magnetic field and an out-of-plane displacement field, finding that the superconductor is unlikely to have purely spin-singlet pairing. Herein, this work also finds that at high magnetic fields and a smaller range of dopings and displacement fields, the superconductor undergoes a transition to a distinct field-induced superconducting state. Inspired by these results, we develop an understanding of the superconductivity in TTG using a combination of phenomenological reasoning and microscopic theory. We describe the role that an in-plane field plays in TTG, and we use this understanding to argue that the reentrant transition may be associated with a quantum Lifshitz phase transition, with the high-field phase possessing finite-momentum pairing. We argue that the superconductor is likely to involve a superposition of singlet and triplet pairing, and we describe the structure of the normal state. We also draw lessons for twisted bilayer graphene (TBG), and we explain the differences in the phenomenology with TTG despite their close microscopic relationship. We propose that a singlet-triplet superposition is realized in the TBG superconductor as well, and that the ν = –2 correlated insulator may be a time-reversal protected Z 2 topological insulator obtained through spontaneous spin symmetry breaking.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

An algorithm for continuum modeling of rocks with multiple embedded nonlinearly-compliant joints [Continuum modeling of elasto-plastic media with multiple embedded nonlinearly-compliant joints]

Here, we present a numerical method for modeling the mechanical effects of nonlinearly-compliant joints in elasto-plastic media. The method uses a series of strain-rate and stress update algorithms to determine joint closure, slip, and solid stress within computational cells containing multiple “embedded” joints. This work facilitates efficient modeling of nonlinear wave propagation in large spatial domains containing a large number of joints that affect bulk mechanical properties. We implement the method within the massively parallel Lagrangian code GEODYN-L and provide verification and examples. We highlight the ability of our algorithms to capture joint interactions and multiple weakness planes within individual computational cells, as well as its computational efficiency. We also discuss the motivation for developing the proposed technique: to simulate large-scale wave propagation during the Source Physics Experiments (SPE), a series of underground explosions conducted at the Nevada National Security Site (NNSS).

42 ENGINEERING↗