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DOE OSTI2021

Xylan Is Critical for Proper Bundling and Alignment of Cellulose Microfibrils in Plant Secondary Cell Walls

Plant biomass represents an abundant and increasingly important natural resource and it mainly consists of a number of cell types that have undergone extensive secondary cell wall (SCW) formation. These cell types are abundant in the stems of Arabidopsis, a well-studied model system for hardwood, the wood of eudicot plants. The main constituents of hardwood include cellulose, lignin, and xylan, the latter in the form of glucuronoxylan (GX). The binding of GX to cellulose in the eudicot SCW represents one of the best-understood molecular interactions within plant cell walls. The evenly spaced acetylation and 4-O-methyl glucuronic acid (MeGlcA) substitutions of the xylan polymer backbone facilitates binding in a linear two-fold screw conformation to the hydrophilic side of cellulose and signifies a high level of molecular specificity. However, the wider implications of GX–cellulose interactions for cellulose network formation and SCW architecture have remained less explored. In this study, we seek to expand our knowledge on this by characterizing the cellulose microfibril organization in three well-characterized GX mutants. The selected mutants display a range of GX deficiency from mild to severe, with findings indicating even the weakest mutant having significant perturbations of the cellulose network, as visualized by both scanning electron microscopy (SEM) and atomic force microscopy (AFM). We show by image analysis that microfibril width is increased by as much as three times in the severe mutants compared to the wild type and that the degree of directional dispersion of the fibrils is approximately doubled in all the three mutants. Further, we find that these changes correlate with both altered nanomechanical properties of the SCW, as observed by AFM, and with increases in enzymatic hydrolysis. Results from this study indicate the critical role that normal GX composition has on cellulose bundle formation and cellulose organization as a whole within the SCWs.

09 BIOMASS FUELS↗

DOE OSTI2022

Deep Neural Network Algorithm for CMC Microstructure Characterization and Variability Quantification

Microstructure characterization and variability quantification are crucial for understanding ceramic matrix composites (CMCs) mechanical behavior and deformation mechanisms across length scales. Traditionally, analyses of the micrographs obtained from microscopy are labor-intensive. However, with the vast improvement in computer vision (CV) and deep learning (DL), an automated algorithm can be designed to extract essential microstructure variability from micrographs which can then be used to construct a statistically representative volume element (SRVE). The DL-based algorithm spans the taxonomy of microstructure analyses, including semantic segmentation of microstructure constituents, secondary phases, matrix/fiber interface, and defects, and quantifying the microstructure variability in terms of probability distributions. In this work, C/SiNC and SiC/SiNC CMCs microstructures are semantically segmented through a deep convolutional neural network, followed by variability quantification through the implementation of a fully connected regression layer, hence forming a deep regression network. The deep regression network operates in a feedforward regime, in which the neuron output signal traverses through the network in a unidirectional manner. The weight tensor associated with each layer is updated through a backpropagation stochastic gradient descent approach. The input gray-scale image obtained through in-house scanning electron microscope and confocal microscope micrographs is augmented through affine transformations to increase the training set size, which is then processed through four strided convolutional layers. This compresses the image resolution by half at each layer while increasing the image depth by applying different filters (image encoding). The class activation maps (CAMs) corresponding to the applied filters highlight the key architectural features and assist with the semantic segmentation of the microstructure.

Hamza, Mohamed H.↗

DOE OSTI2021

Revisiting matrix-based inversion of scanning mobility particle sizer (SMPS) and humidified tandem differential mobility analyzer (HTDMA) data

Abstract. Tikhonov regularization is a tool for reducing noise amplification during data inversion. This work introduces RegularizationTools.jl, a general-purpose software package for applying Tikhonov regularization to data. The package implements well-established numerical algorithms and is suitable for systems of up to ∼ 1000 equations. Included is an abstraction to systematically categorize specific inversion configurations and their associated hyperparameters. A generic interface translates arbitrary linear forward models defined by a computer function into the corresponding design matrix. This obviates the need to explicitly write out and discretize the Fredholm integral equation, thus facilitating fast prototyping of new regularization schemes associated with measurement techniques. Example applications include the inversion involving data from scanning mobility particle sizers (SMPSs) and humidified tandem differential mobility analyzers (HTDMAs). Inversion of SMPS size distributions reported in this work builds upon the freely available software DifferentialMobilityAnalyzers.jl. The speed of inversion is improved by a factor of ∼ 200, now requiring between 2 and 5 ms per SMPS scan when using 120 size bins. Previously reported occasional failure to converge to a valid solution is reduced by switching from the L-curve method to generalized cross-validation as the metric to search for the optimal regularization parameter. Higher-order inversions resulting in smooth, denoised reconstructions of size distributions are now included in DifferentialMobilityAnalyzers.jl. This work also demonstrates that an SMPS-style matrix-based inversion can be applied to find the growth factor frequency distribution from raw HTDMA data while also accounting for multiply charged particles. The outcome of the aerosol-related inversion methods is showcased by inverting multi-week SMPS and HTDMA datasets from ground-based observations, including SMPS data obtained at Bodega Marine Laboratory during the CalWater 2/ACAPEX campaign and co-located SMPS and HTDMA data collected at the US Department of Energy observatory located at the Southern Great Plains site in Oklahoma, USA. Results show that the proposed approaches are suitable for unsupervised, nonparametric inversion of large-scale datasets as well as inversion in real time during data acquisition on low-cost reduced-instruction-set architectures used in single-board computers. The included software implementation of Tikhonov regularization is freely available, general, and domain-independent and thus can be applied to many other inverse problems arising in atmospheric measurement techniques and beyond.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1999

Return Echoes from Medium-Large Footprint Laser Altimeters

For just over 10 years, NASA Goddard Space Flight Center has been at the forefront of developing return echo laser altimeters and analysis techniques for a variety of both space and airborne applications. In 1991, the Laser Remote Sensing Branch began investigating the use of medium-large diameter footprint return waveforms for measuring vegetation height and structure and sub-canopy topography. Over the last 8 years, using a variety of profiling and scanning laser altimeters (i.e. ATLAS, SLICER, SLA, and LVIS), we have collected return waveforms over a variety of terrestrial surface types. We describe the effects of instrument characteristics and within-footprint surface structure on the shape of the return waveform and suggest several techniques for extracting this information. Specifically for vegetation returns, we describe the effects of canopy parameters such as architecture and closure on the shape of the return waveform. Density profiles, statistics, and examples from a variety of vegetation types will be presented, as well as comparisons with small-footprint laser altimeter data.

Blair, J. Bryan↗

NASA NTRS2008

Range Imaging without Moving Parts

Range-imaging instruments of a type now under development are intended to generate the equivalent of three-dimensional images from measurements of the round-trip times of flight of laser pulses along known directions. These instruments could also provide information on characteristics of targets, including roughnesses and reflectivities of surfaces and optical densities of such semi-solid objects as trees and clouds. Unlike in prior range-imaging instruments based on times of flight along known directions, there would be no moving parts; aiming of the laser beams along the known directions would not be accomplished by mechanical scanning of mirrors, prisms, or other optical components. Instead, aiming would be accomplished by using solid-state devices to switch input and output beams along different fiber-optic paths. Because of the lack of moving parts, these instruments could be extraordinarily reliable, rugged, and long-lasting. An instrument of this type would include an optical transmitter that would send out a laser pulse along a chosen direction to a target. An optical receiver coaligned with the transmitter would measure the temporally varying intensity of laser light reflected from the target to determine the distance and surface characteristics of the target. The transmitter would be a combination of devices for generating precise directional laser illumination. It would include a pulsed laser, the output of which would be coupled into a fiber-optic cable with a fan-out and solid-state optical switches that would enable switching of the laser beam onto one or more optical fibers terminated at known locations in an array on a face at the focal plane of a telescope. The array would be imaged by the telescope onto the target space. The receiver optical system could share the aforementioned telescope with the transmitter or could include a separate telescope aimed in the same direction as that of the transmitting telescope. In either case, light reflected from the target would be focused by the receiver optical system onto an array of optical fibers matching the array in the transmitter. These optical fibers would couple the received light to one or more photodetector( s). Optionally, the receiver could include solid-state optical switches for choosing which optical fiber(s) would couple light to the photodetector(s). This instrument architecture is flexible and can be optimized for a wide variety of applications and levels of performance. For example, it is scalable to any number of pixels and pixel resolutions and is compatible with a variety of ranging and photodetection methodologies, including, for example, ranging by use of modulated (including pulsed and encoded) light signals. The use of fixed arrays of optical fibers to generate controlled illumination patterns would eliminate the mechanical complexity and much of the bulk of optomechanical scanning assemblies. Furthermore, digital control of the selection of the fiber-optic pathways for the transmitted beams could afford capabilities not seen in previous three-dimensional range-imaging systems. Instruments of this type could be specialized for use as, for example, proximity detectors, three-dimensional robotic vision systems, airborne terrain-mapping systems, and inspection systems.

Blair, J. Bryan↗

DOE OSTI2026

Terahertz‐Nanoscale Visualization of the Microscopic Spin‐Charge Architecture of Colossal Magnetoresistive Switching

Resolving sub-10 nm spin switching and the associated terahertz (THz) electrodynamics during the colossal magnetoresistance (CMR) transition is a definitive frontier in reaching the fundamental spatial, temporal, and energy-dissipation limits of spin-electronics. Yet, simultaneous control of high magnetic field, cryogenic environment, and nanometer resolution has remained an elusive benchmark for THz nanoscopy, leaving the local THz dynamics of these transitions largely unexplored. Here, we overcome these limitations by utilizing a custom-built cryogenic magneto-THz scattering-type scanning near-field optical microscopy (cm-THz-sSNOM) to resolve the near-field THz spectroscopic evolution of the magnetic field-driven CMR transition in a manganite single crystal. Our measurements provide a nanoscale visualization of the THz conductivity, capturing the moment that magnetic-field-induced spin switching triggers the transition from an antiferromagnetic insulator to a ferromagnetic metal. An ellipsoidal near-field model reveals a multi-scale transition initiated by 1–2 nm isolated spin-flip sites at low magnetic fields, which coalesce into ∼15 nm conducting regions as the threshold field is approached. These results provide an nano-THz view of CMR switching, establishing an analysis framework for mapping spin–charge–lattice–orbit–coupled dynamics at spatial scales that transcend the nominal sSNOM resolution.

Haeuser, Samuel [Iowa State University, Ames, IA (↗

DOE OSTI2021

Atomic-precision advanced manufacturing for Si quantum computing

Abstract A materials synthesis method that we call atomic-precision advanced manufacturing (APAM), which is the only known route to tailor silicon nanoelectronics with full 3D atomic precision, is making an impact as a powerful prototyping tool for quantum computing. Quantum computing schemes using atomic ( 31 P) spin qubits are compelling for future scale-up owing to long dephasing times, one- and two-qubit gates nearing high-fidelity thresholds for fault-tolerant quantum error correction, and emerging routes to manufacturing via proven Si foundry techniques. Multiqubit devices are challenging to fabricate by conventional means owing to tight interqubit pitches forced by short-range spin interactions, and APAM offers the required (Å-scale) precision to systematically investigate solutions. However, applying APAM to fabricate circuitry with increasing numbers of qubits will require significant technique development. Here, we provide a tutorial on APAM techniques and materials and highlight its impacts in quantum computing research. Finally, we describe challenges on the path to multiqubit architectures and opportunities for APAM technique development. Graphic Abstract

36 MATERIALS SCIENCE↗

NASA NTRS2001

C-Coupon Studies of CMCS: Fracture Behavior and Microstructural Characterization

A curved beam 'C-coupon' was used to assess fracture behavior in a Sylramic(tm)/melt infiltration (MI) SiC matrix composite. Failure stresses and fracture mechanisms, as determined by optical and scanning electron microstructural analysis, are compared with finite element stress calculations to analyze failure modes. Material microstructure was found to have a strong influence on mechanical behavior. Fracture occurs in interlaminar tension (ILT), provided that the ratio of ILT to tensile strength for the material is less than the ratio of radial to hoop stresses for the C-coupon geometry. Utilization of 3D architectures to improve interlaminar strength requires significant development efforts to incorporate through thickness fibers in regions with high curvatures while maintaining uniform thickness, radius, and microstructure.

Hurwitz, Frances I.↗

NASA NTRS2016

Ultra-Wideband Phased Array for Millimeter-Wave 5G and ISM

Growing mobile data consumption has prompted the exploration of the millimeter-wave spectrum for large bandwidth, high speed communications. However, the allocated bands are spread across a wide swath of spectrum: fifth generation mobile architecture (5G): 28, 38, 39, 64-71 GHz, as well as Industrial, Scientific, and Medical bands (ISM): 24 and 60 GHz. Moreover, high gain phased arrays are required to overcome the significant path loss associated with these frequencies. Further, it is necessary to incorporate several of these applications in a single, small size and low cost platform. To this end, we have developed a scanning, Ultra-Wideband (UWB) array which covers all 5G, ISM, and other mm-W bands from 24-72 GHz. Critically, this is accomplished using mass-production Printed Circuit Board (PCB) fabrication.

Ultra-wide band phased array↗

NASA NTRS2014

Recent Successes and Future Plans for NASA's Space Communications and Navigation Testbed on the International Space Station

Flexible and extensible space communications architectures and technology are essential to enable future space exploration and science activities. NASA has championed the development of the Space Telecommunications Radio System (STRS) software defined radio (SDR) standard and the application of SDR technology to reduce the costs and risks of using SDRs for space missions, and has developed an on-orbit testbed to validate these capabilities. The Space Communications and Navigation (SCaN) Testbed (previously known as the Communications, Navigation, and Networking reConfigurable Testbed (CoNNeCT)) is advancing SDR, on-board networking, and navigation technologies by conducting space experiments aboard the International Space Station. During its first year(s) on-orbit, the SCaN Testbed has achieved considerable accomplishments to better understand SDRs and their applications. The SDR platforms and software waveforms on each SDR have over 1500 hours of operation and are performing as designed. The Ka-band SDR on the SCaN Testbed is NASAs first space Ka-band transceiver and is NASA's first Ka-band mission using the Space Network. This has provided exciting opportunities to operate at Ka-band and assist with on-orbit tests of NASA newest Tracking and Data Relay Satellites (TDRS). During its first year, SCaN Testbed completed its first on-orbit SDR reconfigurations. SDR reconfigurations occur when implementing new waveforms on an SDR. SDR reconfigurations allow a radio to change minor parameters, such as data rate, or complete functionality. New waveforms which provide new capability and are reusable across different missions provide long term value for reconfigurable platforms such as SDRs. The STRS Standard provides guidelines for new waveform development by third parties. Waveform development by organizations other than the platform provider offers NASA the ability to develop waveforms itself and reduce its dependence and costs on the platform developer. Each of these new waveforms requires a waveform build environment for the particular SDR, helps assess the usefulness of the platform provider documentation, and exercises the objectives of STRS Standard and the SCaN Testbed. There is considerable interest in conducting experiments using the SCaN Testbed from NASA, academia, commercial companies, and other space agencies. There are approximately 25 experiments or activities supported by the project underway or in development, with more proposals ready, as time and funding allow, and new experiment solicitations available. NASA continues development of new waveforms and applications in communications, networking, and navigation, the first university experimenters are beginning waveform development, which will support the next generation of communications engineers, and international interest is beginning with space agency partners from European Space Agency (ESA) and the Centre National d'Etudes Spatiales (CNES). This paper will provide an overview of the SCaN Testbed and discuss its recent accomplishments and experiment activities.Its recent successes in Ka-band operations, reception of the newest GPS signals, SDR reconfigurations, and STRS demonstration in space when combined with the future experiment portfolio have positioned the SCaN Testbed to enable future space communications and navigation capabilities for exploration and science.

SOFTWARE DEFINED RADIO↗

DOE OSTI2026

Autonomous elemental characterization enabled by a low cost robotic platform built upon a generalized software architecture

Despite the rapidly growing applications of robots in industry, the use of robots to automate tasks in scientific laboratories is less prolific due to the lack of generalized methodologies and the high cost of hardware. This paper focuses on the automation of characterization tasks necessary for reducing cost while maintaining generalization and proposes a software architecture for building robotic systems in scientific laboratory environments. A dual-layer (Socket.IO and ROS) action server design is the basic building block, which facilitates the implementation of a web-based front end for user-friendly operation and the use of ROS Behavior Trees for convenient task planning and execution. A robotic platform for automating mineral and material sample characterization is built upon the architecture, with an open-source, low-cost three-axis computer numerical control gantry system serving as the main robot. A handheld laser induced breakdown spectroscopy (LIBS) analyzer is integrated with a 3D printed adapter, enabling (1) automated 2D chemical mapping and (2) autonomous sample measurement (with the support of an RGB-Depth camera). We demonstrate the utility of automated chemical mapping by scanning the surface of a spodumene-bearing pegmatite core sample with a 1071-point dense hyperspectral map acquired at a rate of 1520 bits per second. Furthermore, we showcase the autonomy of the platform in terms of perception, dynamic decision-making, and execution, through a case study of LIBS measurement of multiple mineral samples. The platform enables controlled and autonomous chemical quantification in the laboratory that complements field-based measurements acquired with the same handheld device, linking resource exploration and processing steps in the supply chain for lithium-based battery materials.

Cao, Xuan [Lawrence Berkeley National Laboratory (↗

NASA NTRS1998

Exploring Carbon Nanotubes for Nanoscale Devices

Carbon nanotubes (CNTs) are shown to promise great opportunities in nanoelectronic devices and nanoelectromechanical systems (NEMS) because of their inherent nanoscale sizes, intrinsic electric conductivities, and seamless hexagonal network architectures. I present our collaborative work with Stanford on exploring CNTs for nanodevices in this talk. The electrical property measurements suggest that metallic tubes are quantum wires. Furthermore, two and three terminal CNT junctions have been observed experimentally. We have proposed and studied CNT-based molecular switches and logic devices for future digital electronics. We also have studied CNTs based NEMS inclusing gears, cantilevers, and scanning probe microscopy tips. We investigate both chemistry and physics based aspects of the CNT NEMS. Our results suggest that CNT have ideal stiffness, vibrational frequencies, Q-factors, geometry-dependent electric conductivities, and the highest chemical and mechanical stabilities for the NEMS. The use of CNT SPM tips for nanolithography is presented for demonstration of the advantages of the CNT NEMS.

Han, Jie↗

NASA NTRS2006

NASA Tech Briefs, March 2006

Topics covered include: Medical Signal-Conditioning and Data-Interface System; Instruments for Reading Direct-Marked Data-Matrix Symbols; Processing EOS MLS Level-2 Data; Ground Processing of Data From the Mars Exploration Rovers; Estimating Total Electron Content Using 1,000+ GPS Receivers; NASA Solar Array Demonstrates Commercial Potential; Improved Control of Charging Voltage for Li-Ion Battery; Programmable Pulse-Position-Modulation Encoder; Wavelength-Agile External-Cavity Diode Laser for DWDM; Pattern-Recognition Processor Using Holographic Photopolymer; Submicrosecond Power-Switching Test Circuit; Three-Function Logic Gate Controlled by Analog Voltage; Integrated System for Autonomous Science; Montage Version 3.0; Utilizing AI in Temporal, Spatial, and Resource Scheduling; Satellite Image Mosaic Engine; Architecture for Control of the K9 Rover; HFGMC Enhancement of MAC/GMC; Automated Activation and Deactivation of a System Under Test; Cleaning Carbon Nanotubes by Use of Mild Oxygen Plasmas; Generating Aromatics From CO2 on Mars or Natural Gas on Earth; Attaching Thermocouples by Peening or Crimping; Heat Treatment of Friction-Stir-Welded 7050 Aluminum Plates; Generating Breathable Air Through Dissociation of N2O; High-Performance Scanning Acousto-Ultrasonic System; Correction for Thermal EMFs in Thermocouple Feedthroughs; Using Quasiparticle Poisoning To Detect Photons; Estimating Resolution Lengths of Hybrid Turbulence Models; Education and Training Module in Alertness Management; Cargo-Positioning System for Next-Generation Spacecraft; Micro-Imagers for Spaceborne Cell-Growth Experiments; Holographic Solar Photon Thrusters; Plasma-Based Detector of Outer-Space Dust Particles; and Generation of Data-Rate Profiles of Ka-Band Deep-Space Links.

Source record↗

NASA NTRS2021

Melt Pool Imaging using a Configurable Architecture Additive Testbed System

This paper describes the inline (coaxial to laser) near infrared (NIR) camera sensor on the Configurable Architecture Additive Testbed (CAAT). The CAAT is an instrument that provides the capability to investigate laser based additive manufacturing (AM) processes and is configured for the metal powder bed fusion process. A low cost NIR camera is radiometrically calibrated to obtain coaxial, inline, imagery of laser generated melt pools. The camera capabilities, system optical path, and the uncertainty in the temperature measurement from NIR surface area scans on a bare titanium alloy plate are presented and discussed. The surface radiance measurements are compared to optical microscopy images of the melt pool width and depth. A metallic additive manufacturing process thermal model is developed in order to predict thermal distributions during laser scanning. The predicted thermal distributions by the model for different configurations are compared to the coaxial NIR measurements and discussed.

Additive manufacturing↗

DOE OSTI2023

Current-Voltage Analysis Tool for Solar Fuel Production (CATS) v0.1

The program is expected to be a useful tool during operation of a range of solar-driven electrochemical devices, such as PV-electrolyzers and photoelectrochemical (PEC) devices. It makes use of current-voltage data collected during operation, operation parameters that are easily accessible for many devices of interest. The program captures the time-dependence of loss mechanisms at play during PEC device operation and opens the door for real-time optimizations of operational parameters like the feed humidity to minimize performance losses. Currently, the program is useful for applications where the current-voltage polarization response of the photoabsorber and electrolyzer are pre-recorded, and changes over time can be estimated based on the pre-recorded current-voltage scans. More complicated scenarios that involve permanent degradation of the PV component or complex calculations of the electrolyzer current-voltage characteristics may be included in future versions of this software. Aside from the possibility of deconvoluting loss mechanisms, this software can also reveal possible performance benefits by convective PV cooling when the photoabsorber is integrated into the electrolysis cell. The latter can highlight why certain device architectures may be beneficial over others. No similar technologies are known to the developer.

Kistler, Tobias↗

NASA NTRS2007

KLASS: Kennedy Launch Academy Simulation System

Software provides access to many sophisticated scientific instrumentation (Scanning Electron Microscope (SEM), a Light Microscope, a Scanning Probe Microscope (covering Scanning Tunneling, Atomic Force, and Magnetic Force microscopy), and an Energy Dispersive Spectrometer for the SEM). Flash animation videos explain how each of the instruments work. Videos on how they are used at NASA and the sample preparation. Measuring and labeling tools provided with each instrument. Hands on experience of controlling the virtual instrument to conduct investigations, much like the real scientists at NASA do. Very open architecture. Open source on SourceForge. Extensive use of XML Target audience is high school and entry-level college students. "Many beginning students never get closer to an electron microscope than the photos in their textbooks. But anyone can get a sense of what the instrument can do by downloading this simulator from NASA's Kennedy Space Center." Science Magazine, April 8th, 2005

Garner, Lesley C.↗

DOE OSTI2023

Wetting Behavior of A -block- (B- random -C) Copolymers with Equal Block Surface Energies on Surfaces Functionalized with B- random -C Copolymers

To form nanopatterns with self-assembled block copolymers (BCPs), it is desirable to have through-film domains that are oriented perpendicular to the substrate. The domain orientation is determined by the interfacial interactions of the BCP domains with the substrate and with the free surface. Here, we use thin films of two different sets of BCPs with A-block-(B-random-C) architecture matched with a corresponding B-random-C copolymer nanocoating on the substrate to demonstrate two distinct wetting behaviors. The two sets of A-b-(B-r-C) BCPs are made by using thiol–epoxy click chemistry to functionalize polystyrene-block-poly(glycidyl methacrylate) with trifluoroethanethiol (TFET) and either 2-mercaptopyridine (2MP) or methyl thioglycolate (MTG). For each set of BCPs, the composition ratio of the two thiols in the BCP (φ 1 ) is found that results in the two blocks of the modified BCP having equal surface energies (Δγ air = 0). The corresponding B-r-C random copolymers were synthesized and used to modify the substrate, and the composition ratio (φ 2 ) values that resulted in the two blocks of the BCP having equal interfacial energy with the substrate (Δγ sub = 0) were determined with scanning electron microscopy. The correlation between each block’s γ sub value and the interaction parameter, χ, is employed to explain the different wetting behaviors of the two sets of BCPs. For the thiol pair 2MP and TFET, the values of φ 1 and φ 2 that lead to Δγ air = 0 and Δγ sub = 0, respectively, are significantly different. A similar difference was observed between the φ 1 and φ 2 values that lead to Δγ air = 0 and Δγ sub = 0 for the BCPs made with the thiol pair MTG and TFET. In the latter case, for Δγ sub = 0 two windows of φ 2 are identified, which can be explained by the thermodynamic interactions of the specific thiol pair and the A-b-(B-r-C) architecture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Digital twins and deep learning segmentation of defects in monolayer MX 2 phases

Developing methods to understand and control defect formation in nanomaterials offers a promising route for materials discovery. Monolayer MX 2 phases represent a particularly compelling case for defect engineering of nanomaterials due to the large variability in their physical properties as different defects are introduced into their structure. However, effective identification and quantification of defects remain a challenge even as high-throughput scanning transmission electron microscopy methods improve. This study highlights the benefits of employing first principles calculations to produce digital twins for training deep learning segmentation models for defect identification in monolayer MX 2 phases. Around 600 defect structures were obtained using density functional theory calculations, with each monolayer MX 2 structure being subjected to multislice simulations for the purpose of generating the digital twins. Several deep learning segmentation architectures were trained on this dataset, and their performances evaluated under a variety of conditions such as recognizing defects in the presence of unidentified impurities, beam damage, grain boundaries, and with reduced image quality from low electron doses. Further, this digital twin approach allows benchmarking different deep learning architectures on a theory dataset, which enables the study of defect classification under a broad array of finely controlled conditions. It thus opens the door to resolving the underpinning physical reasons for model shortcomings and potentially chart paths forward for automated discovery of materials defect phases in experiments.

36 MATERIALS SCIENCE↗