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At least 505 records · Page 28

Accelerating Discovery of Atomistic Defects via Machine Learning

The quantification of defects such as vacancies in crystalline structures is a cornerstone of materials science research. Traditional efforts often rely on manual detection, a process that is time-intensive, prone to human error, and challenging to scale. Here we leverage machine learning (ML) methods to identify and quantify vacancies within a crystalline lattice, aiming to expedite detection while improving accuracy. Additionally, we explore the transferability of these ML techniques, identifying characteristics of atomistic imaging data that complicate this task. We show how the integration of ML can drive innovation, providing a powerful tool that will play an increasingly crucial role in the future of materials science.

2D materials↗

Multipurpose Pressure Vessel Scanner and Photon Doppler Velocimetry

Critical flight hardware typically undergoes a series of nondestructive evaluation methods to screen for defects before it is integrated into the flight system. Conventionally, pressure vessels have been inspected for flaws using a technique known as fluorescent dye penetrant, which is biased to inspector interpretation. An alternate method known as eddy current is automated and can detect small cracks better than dye penetrant. A new multipurpose pressure vessel scanner has been developed to perform internal and external eddy current scanning, laser profilometry, and thickness mapping on pressure vessels. Before this system can be implemented throughout industry, a probability of detection (POD) study needs to be performed to validate the system's eddy current crack/flaw capabilities. The POD sample set will consist of 6 flight-like metal pressure vessel liners with defects of known size. Preparation for the POD includes sample set fabrication, system operation, procedure development, and eddy current settings optimization. For this, collaborating with subject matter experts was required. This technical paper details the preparation activities leading up to the POD study currently scheduled for winter 2015/2016. Once validated, this system will be a proven innovation for increasing the safety and reliability of necessary flight hardware. Additionally, testing of frangible joint requires Photon Doppler Velocimetry (PDV) and Digital Image Correlation instrumentation. There is often noise associated with PDV data, which necessitates a frequency modulation (FM) signal-to-noise pre-test. Generally, FM radio works by varying the carrier frequency and mixing it with a fixed frequency source, creating a beat frequency which is represented by audio frequency that can be heard between about 20 to 20,000 Hz. Similarly, PDV reflects a shifted frequency (a phenomenon known as the Doppler Effect) from a moving source and mixes it with a fixed source frequency, which results in a beat frequency. However, for PDV, discerning the signal from the noise is difficult without a moving source to induce the modulation. A rotating wheel is currently being used as the moving source but its configuration is impractical and has cumbersome placement inside the current frangible joint test cell. As a way to combat this problem and verify a satisfactory signal-to-noise ratio, a reflective moving crystal piezo will be used to modulate a beat frequency, and an absorptive target will be used to block the signal in order to determine any back reflection coming from the probe and discern the true signal-to-noise ratio. The piezo will be mounted and inserted onto the test table on an extendable telescopic antenna grounded by a magnetic base in the test zone. This piezo configuration will be more compatible within the test zone and allow for easy removal of the disk following acceptable signal verification and prior to frangible joint tests.

Ellis, Tayera↗

Multipurpose Pressure Vessel Scanner and Photon Doppler Velocimetry

Critical flight hardware typically undergoes a series of nondestructive evaluation methods to screen for defects before it is integrated into the flight system. Conventionally, pressure vessels have been inspected for flaws using a technique known as fluorescent dye penetrant, which is biased to inspector interpretation. An alternate method known as eddy current is automated and can detect small cracks better than dye penetrant. A new multipurpose pressure vessel scanner has been developed to perform internal and external eddy current scanning, laser profilometry, and thickness mapping on pressure vessels. Before this system can be implemented throughout industry, a probability of detection (POD) study needs to be performed to validate the system’s eddy current crack/flaw capabilities. The POD sample set will consist of 6 flight-like metal pressure vessel liners with defects of known size. Preparation for the POD includes sample set fabrication, system operation, procedure development, and eddy current settings optimization. For this, collaborating with subject matter experts was required. This technical paper details the preparation activities leading up to the POD study currently scheduled for winter 2015/2016. Once validated, this system will be a proven innovation for increasing the safety and reliability of necessary flight hardware.Additionally, testing of frangible joint requires Photon Doppler Velocimetry (PDV) and Digital Image Correlation instrumentation. There is often noise associated with PDV data, which necessitates a frequency modulation (FM) signal-to-noise pre-test. Generally, FM radio works by varying the carrier frequency and mixing it with a fixed frequency source, creating a beat frequency which is represented by audio frequency that can be heard between about 20 to 20,000 Hz. Similarly, PDV reflects a shifted frequency (a phenomenon known as the Doppler Effect) from a moving source and mixes it with a fixed source frequency, which results in a beat frequency. However, for PDV, discerning the signal from the noise is difficult without a moving source to induce the modulation. A rotating wheel is currently being used as the moving source but its configuration is impractical and has cumbersome placement inside the current frangible joint test cell. As a way to combat this problem and verify a satisfactory signal-to-noise ratio, a reflective moving crystal piezo will be used to modulate a beat frequency, and an absorptive target will be used to block the signal in order to determine any back reflection coming from the probe and discern the true signal-to noise ratio. The piezo will be mounted and inserted onto the test table on an extendable telescopic antenna grounded by a magnetic base in the test zone. This piezo configuration will be more compatible within the test zone and allow for easy removal of the disk following acceptable signal verification and prior to frangible joint tests.Additionally, topics of what was learned and smaller tasks given at White Sands Test Facility (WSTF) will be discussed. All statements in this paper are newly gained knowledge of what I have learned, observed, and have done while at WSTF.

Ellis, Tayera↗

Scalar Atomic Defect-Based Solid-State Self-calibrating Magnetometer (3SM) for Space Plasma Analysis

The Earth’s magnetosphere is a system of multiple, co-located particle populations interacting via plasma waves. Things to understand are driving processes, radiation belt and ring current issues, auroral physics, internal plasma processes, and magnetosphere-ionosphere mapping issues. These plasma-physics processes enable the Earth’s magnetosphere to evolve in response to temporal changes in the solar wind and they underlie the phenomena of space weather, which impacts spacecraft systems, astronauts, radio communications, and ground based electric-power grids. The objective of 3SM is to measure magnetic field strength and to calibrate the Vector Magnetometer (VM) device to maintain absolute accuracy during a mission. The 3SM features make the instrument preferably suited not only for the traditional role of scalar magnetometers as absolute references for the calibration of the on-board vector instruments, but also for extended operational capacities, such as higher frequency scalar measurements (of potential interest for magnetosphere studies for the low frequency part of the spectrum) or autonomous scalar / vector operations. Diamond has been the solid-state platform of choice for quantum device technologies for some time, however, it suffers from difficulties such as scalability, integration, and cost. While the diamond platform is very useful for quantum technologies, further development is needed to make it viable. The material platform of choice for NASA Glenn’s Quantum Sensing And Spin Physics (Q-SASP) is silicon carbide (SiC). This is due to the much higher industry development of the SiC material platform for high-power and high-temperature electronics. It leverages both the decades-long SiC development expertise and infrastructure at NASA Glenn and its growing capabilities in quantum metrology. To make SiC devices usable for quantum technologies such as quantum sources, a much deeper understanding of defects is needed. Q-SASP is developing quantum metrology capabilities to evaluate the energy structure, defect formation energy, band structure augmentation, generation/recombination rates, and limits of dipole-dipole coupling in non-metal implanted SiC devices. This can be achieved by analysis of zero-field splitting, low-field resonance, and singlet-triplet mixing through various forms of Electrically Detectable Magnetic Resonance (EDMR) and Near-Zero Field Magnetic Resonance (NZFMR) spectroscopy. This work will discuss recent system developments, device developments, computational modeling, and spectroscopy results and analysis of defects created by non-metal implantations in SiC devices. The defect formation energies of V Si ,V C , V C V Si , N C V Si , N Si , N C in 4H-SiC are previously reported values in other research [2]-[3]. The defect formation energies of PSi and PC were calculated in GPAW [fig 1A]. The basic underlying mechanism of the zero-field phenomenon is the mixing of singlet and triplet states [4]-[5]. In most spin-dependent transport, two electron spins are involved, and thus one must consider each of their interactions with the field. We investigated the electronic and magnetic properties of 4H-SiC and 6H-SiC. The defect formation energy helps us determine what types of defects we are observing in the SiC EDMR experiment. They have very low formation energy (it is negative). The phosphorus substitution in 4H-SiC is a very stable defect. The band diagrams provide us with vital information about how the electronic properties of SiC (such as band gap) change as we add non-metal defects. The zero-field splitting parameters allow us to study the inflection point in the NZFMR [fig 1B]. We clearly observed zero-field splitting. We also noted that the zero-field splitting remained constant with changing bias. We aspect it zero-field splitting to remain constant while the hyperfine and exchange interaction perturbations shift under the influence of an external magnetic field. This is the essence of quantum magnetometry and self-calibration.

space plasma↗

On the Topotactic Phase Transition Achieving Superconducting Infinite‐Layer Nickelates

Abstract Topotactic reduction is critical to a wealth of phase transitions of current interest, including synthesis of the superconducting nickelate Nd 0.8 Sr 0.2 NiO 2 , reduced from the initial Nd 0.8 Sr 0.2 NiO 3 /SrTiO 3 heterostructure. Due to the highly sensitive and often damaging nature of the topotactic reduction, however, only a handful of research groups have been able to reproduce the superconductivity results. A series of in situ synchrotron‐based investigations reveal that this is due to the necessary formation of an initial, ultrathin layer at the Nd 0.8 Sr 0.2 NiO 3 surface that helps to mediate the introduction of hydrogen into the film such that apical oxygens are first removed from the Nd 0.8 Sr 0.2 NiO 3 / SrTiO 3 (001) interface and delivered into the reducing environment. This allows the square‐planar / perovskite interface to stabilize and propagate from the bottom to the top of the film without the formation of interphase defects. Importantly, neither geometric rotations in the square planar structure nor significant incorporation of hydrogen within the films is detected, obviating its need for superconductivity. These findings unveil the structural basis underlying the transformation pathway and provide important guidance on achieving the superconducting phase in reduced nickelate systems.

36 MATERIALS SCIENCE↗

First-Principles insights into group-V impurities and their impact on germanium detector performance

The outstanding properties of high-purity germanium (HPGe) detectors, such as excellent energy resolution, high energy sensitivity, and a low background-to-signal ratio, make them essential and ideal candidates for detecting particle signatures in nuclear processes such as neutrino-less double beta decay (0νββ). However, the presence of defects and impurities in HPGe crystals can lead to charge trapping, which affects carrier mobility and results in significant energy resolution degradation. In this work, we employ density functional theory with a hybrid functional to study the energetics of possible point defects in Ge. Our findings indicate that group-V impurities form more readily in Ge compared to vacancy and interstitial of Ge. Unlike N dopants, which yield deep trap states, P, As, and Sb create shallow traps close to the conduction band edge of Ge. Furthermore, we predict that group-V defects can condense into defect complexes with Ge vacancies. These vacancy-impurity complexes form deep traps in Ge, similar to Ge vacancies, suggesting that both vacancies and vacancy-impurity complexes contribute to charge trapping in these detectors, thereby diminishing their performance.

36 MATERIALS SCIENCE↗

Thermographic Inspection Of Coatings

Use of infrared thermography proposed for inspection of some kinds of coatings. Sample heated radiantly from behind viewed by infrared thermography. Defects in coating visible at infrared wavelengths. Inspection technique executed by remote scanning or robotic scanning with automatic electronic detection of anomalies.

Riehl, W. A.↗

Hydrogen Sensors Boost Hybrids; Today's Models Losing Gas?

Advanced chemical sensors are used in aeronautic and space applications to provide safety monitoring, emission monitoring, and fire detection. In order to fully do their jobs, these sensors must be able to operate in a range of environments. NASA has developed sensor technologies addressing these needs with the intent of improving safety, optimizing combustion efficiencies, and controlling emissions. On the ground, the chemical sensors were developed by NASA engineers to detect potential hydrogen leaks during Space Shuttle launch operations. The Space Shuttle uses a combination of hydrogen and oxygen as fuel for its main engines. Liquid hydrogen is pumped to the external tank from a storage tank located several hundred feet away. Any hydrogen leak could potentially result in a hydrogen fire, which is invisible to the naked eye. It is important to detect the presence of a hydrogen fire in order to prevent a major accident. In the air, the same hydrogen-leak dangers are present. Stress and temperature changes can cause tiny cracks or holes to form in the tubes that line the Space Shuttle s main engine nozzle. Such defects could allow the hydrogen that is pumped through the nozzle during firing to escape. Responding to the challenges associated with pinpointing hydrogen leaks, NASA endeavored to improve propellant leak-detection capabilities during assembly, pre-launch operations, and flight. The objective was to reduce the operational cost of assembling and maintaining hydrogen delivery systems with automated detection systems. In particular, efforts have been focused on developing an automated hydrogen leak-detection system using multiple, networked hydrogen sensors that are operable in harsh conditions.

Source record↗

Dielectric Scanning Locates Voids in Glass Foam

Capacitive probes succeed where X-ray and ultrasonic equipment do not. Crossbar switching of pairs of conductors enables detection of dielectric inhomogeneities in selected small volume elements of slab of material. Large void in sample detected as low capacitance reading for volume element containing void. Applicable in nondestructive testing of other dielectric objects for internal defects that exhibit dielectric inhomogeneities.

Gammell, P. M.↗

Improved defect analysis of Gallium Arsenide solar cells using image enhancement

A new technique has been developed to capture, digitize, and enhance the image of light emission from a forward biased direct bandgap solar cell. Since the forward biased light emission from a direct bandgap solar cell has been shown to display both qualitative and quantitative information about the solar cell's performance and its defects, signal processing techniques can be applied to the light emission images to identify and analyze shunt diodes. Shunt diodes are of particular importance because they have been found to be the type of defect which is likely to cause failure in a GaAs solar cell. The presence of a shunt diode can be detected from the light emission by using a photodetector to measure the quantity of light emitted at various current densities. However, to analyze how the shunt diodes affect the quality of the solar cell the pattern of the light emission must be studied. With the use of image enhancement routines, the light emission can be studied at low light emission levels where shunt diode effects are dominant.

Kilmer, Louis C.↗

Sodium ions at defect sites at SiO2/Si interfaces as determined by X-ray photoelectron spectroscopy

X-ray photoelectron spectroscopy (XPS) is described in its application as a probe for studying defects such as sodium in SiO2 films. A general description is given of key experimental methods in XPS. Techniques are described for applying and monitoring a fixed bias at the surface of the oxide during the XPS measurement. These methods are shown to be capable of detecting extremely small Na and Cu concentrations in undoped samples (less than 10 to the 11th power per cu cm). In deliberately Na-doped samples, five spectral peaks are distinctly observed and related to different defect states at the vacuum/SiO2 and SiO2/Si interfaces. By applying a bias-temperature stress during the XPS measurements, these peaks change in relative intensity and can be related to the motion of the Na(+) ions between different states occurring at the two interfaces. An attempt is made to correlate the observations with previously reported models.

Grunthaner, F. J.↗

Multifrequency eddy-current detection of fast transient thermal signatures for in situ monitoring applications

Eddy-current (EC) nondestructive evaluation has a long history of use in a variety of ex situ defect monitoring applications because of its exquisite sensitivity to local material variations. Due to the relationship between a material's conductivity and its temperature, EC methods have also been used to investigate quasistatic, long-range temperature variations in casting applications. However, these techniques remain underutilized for the measurement of rapidly varying, spatially nonuniform temperature distributions. In this work, we construct a model system capable of generating repeatable temperature transients in steel plates and measure real-time eddy-current signals with millisecond time resolution and spatial resolution of the order of 1 mm. Using a combination of Multiphysics simulations, fast thermal imaging, and time-resolved holographic interferometry, we tease apart contributions to the eddy-current signals arising from temperature variations and transient plate deformation. Finally, we perform a systematic study in which we vary the plate thickness and the eddy-current excitation frequency to demonstrate that eddy-current techniques can provide information about a three-dimensional, time-varying, subsurface thermal distribution, which is inaccessible to the traditional thermal imaging techniques.

Rosenberg, Ethan R. [Lawrence Livermore National L↗

Characterizing Defects Inside Hexagonal Boron Nitride Using Random Telegraph Signals in van der Waals 2D Transistors

Single-crystal hexagonal boron nitride (hBN) is used extensively in many two-dimensional electronic and quantum devices, where defects significantly impact performance. Therefore, characterizing and engineering hBN defects are crucial for advancing these technologies. Here, we examine the capture and emission dynamics of defects in hBN by utilizing low-frequency noise (LFN) spectroscopy in hBN-encapsulated and graphene-contacted MoS 2 field-effect transistors (FETs). The low disorder of this heterostructure allows the detection of random telegraph signals (RTS) in large device dimensions of 100 μm 2 at cryogenic temperatures. Analysis of gate bias- and temperature-dependent LFN data indicate that RTS originates from a single trap species within hBN. By performing multi-space density functional theory (MS-DFT) calculations on a gated defective hBN/MoS 2 heterostructure model, we assign substitutional carbon atoms in boron sites as the atomistic origin of RTS. This study demonstrates the utility of LFN spectroscopy combined with MS-DFT analysis on a low-disorder all-vdW FET as a powerful means for characterizing the atomistic defects in single-crystal hBN.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

Investigating Molecular Responses to Space Radiation for Biological Missions Beyond Low Earth Orbit

As we plan crewed missions to the Moon, Mars, and beyond, it is essential to understand how persistent exposure to deep space radiation affects biology. Unlike on the International Space Station (ISS), where crew support and sample return are possible, experiments for long-duration missions require autonomous systems with no sample return. Human cells would be ideal biosensors, but limitations in culture methods, extended prelaunch storage, and long flight durations make it difficult to keep human cells alive. Unlike other model systems, yeast can survive the constraints of long-duration spaceflight. Despite a billion years of evolution separating yeast from humans, we share homology in hundreds of genes important for basic cell function, including responses to DNA damage. Thus, yeast are excellent biosensors for detecting types/extent of damage induced by space radiation. BioSentinel is NASA’s latest biological CubeSat, and first interplanetary space bioscience mission. BioSentinel is launching on Artemis 1, the first flight of NASA’s Space Launch System, in 2022. The BioSensor payload within BioSentinel contains two yeast strains. The wild type serves as a control for health and normal DNA damage repair (DDR). The rad51 deletion mutant is defective for DDR and will undergo alterations to growth and metabolism as it accumulates radiation damage. Changes in growth and metabolic activity will be measured using a 3-color LED detection system and the metabolic redox dye alamarBlue®. Preliminary tests indicate a significant change in alamarBlue responses to space-like, low-dose ionizing radiation. We will discuss these findings in five parts – Introduction to NASA’s biological CubeSats and BioSentinel (presented by Sergio Santa Maria), analysis of flight data from the ISS mission (presented by Kylie Akiyama), preliminary molecular responses to space radiation (presented here), a deeper dive into those pathways (presented by Kyra Keenan), and characterizing stress response through redox potential data (presented by Diana Gentry).

Lauren Courtney Liddell↗

Data-driven model validation for neutrino-nucleus cross section measurements

Neutrino-nucleus cross section measurements are needed to improve interaction modeling to meet the precision needs of neutrino experiments in efforts to measure oscillation parameters and search for physics beyond the Standard Model. We review the difficulties associated with modeling neutrino-nucleus interactions that lead to a dependence on event generators in oscillation analyses and cross section measurements alike. We then describe data-driven model validation techniques intended to address this model dependence. The method relies on utilizing various goodness-of-fit tests and the correlations between different observables and channels to probe the model for defects in the phase space relevant for the desired analysis. These techniques shed light on relevant mismodeling, allowing it to be detected before it begins to bias the cross section results. We compare more commonly used model validation methods which directly validate the model against alternative ones to these data-driven techniques and show their efficacy with fake data studies. These studies demonstrate that employing data-driven model validation in cross section measurements represents a reliable strategy to produce robust results that will stimulate the desired improvements to interaction modeling.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Data-driven model validation for neutrino-nucleus cross section measurements

Neutrino-nucleus cross section measurements are needed to improve interaction modeling to meet the precision needs of neutrino experiments in efforts to measure oscillation parameters and search for physics beyond the Standard Model. We review the difficulties associated with modeling neutrino-nucleus interactions that lead to a dependence on event generators in oscillation analyses and cross section measurements alike. We then describe data-driven model validation techniques intended to address this model dependence. The method relies on utilizing various goodness-of-fit tests and the correlations between different observables and channels to probe the model for defects in the phase space relevant for the desired analysis. These techniques shed light on relevant mismodeling, allowing it to be detected before it begins to bias the cross section results. We compare more commonly used model validation methods which directly validate the model against alternative ones to these data-driven techniques and show their efficacy with fake data studies. These studies demonstrate that employing data-driven model validation in cross section measurements represents a reliable strategy to produce robust results that will stimulate the desired improvements to interaction modeling.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Experience with Free Bodies

Some of the problems that confront an analyst in free body modeling, to satisfy rigid body conditions are discussed and with some remedies for these problems are presented. The problems of detecting these culprits at various levels within the analysis are examined. A new method within NASTRAN for checking the model for defects very early in the analysis without requiring the analyst to bear the expense of an eigenvalue analysis before discovering these defects is outlined.

Butler, T. G.↗