Vision transformer for multi-domain phase retrieval in coherent diffraction imaging
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75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
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Results for “PHASE TRANSFORMATION”
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Ultrafast visualization of phase transitions in nonequilibrium warm dense matter
Intense ultrafast laser excitation brings materials into highly nonequilibrium states with complex solid–liquid phase transitions. These ultrafast processes yield warm dense matter (WDM) conditions characterized by comparable thermal and Fermi energies, and strong ion–ion coupling. Here, we review recent studies employing mega-electron-volt ultrafast electron diffraction to resolve the structural dynamics of nonequilibrium WDM created by femtosecond laser heating of solids. Furthermore, for the study of warm dense gold, the results showed homogeneous melting that occurs within tens of picoseconds at absorbed energy densities of 0.4–1.4 MJ/kg. These results constrained the electron–ion coupling rate and revealed the melting sensitivity to nucleation seeds. For the study of radiation-damaged tungsten, the results showed a melting transition below the melting temperature. Molecular dynamics simulations suggested that this melting behavior is driven by vacancy defect clusters from radiation damage. These studies provided atomic-level insights into the melting behavior of materials under extreme conditions.
36 MATERIALS SCIENCE↗
Reconsidering short-range order in complex concentrated alloys
Abstract The seemingly contradictory state of research on short-range order in many-component alloys is addressed through a critical review of the characterization of face-centered-cubic 3 d systems. Despite the paucity of direct observations, the ordering of many widely studied alloys is argued to be primarily interesting for its potential ubiquity. To clarify this situation, future research directions are proposed with reference to historical results, including a review of the fundamental principles of ordering and clustering. Graphical abstract
36 MATERIALS SCIENCE↗
Nanoparticle self-assemblies with modern complexity
Thanks to decades of tireless efforts, nanoparticle assemblies have reached at an extremely high level of controllability, sophistication, and complexity, with new insights provided by integration with graph theory, cutting-edge characterization, and machine learning (ML)-based computation and modeling, as well as with ever-diversifying applications in energy, catalysis, biomedicine, optics, electronics, magnetics, organic biosynthesis, and quantum technology. Nanoparticle assemblies can be crystalline, known as superlattices or supracrystals. Their assembly entails a transition from disorder—dispersed nanoparticles—to order, which can be achieved through classical nucleation pathways or nonclassical pathways via prenucleation precursors or particle aggregation. Further, the periodic lattices allow facile manipulations of electrons, phonons, photons, and even spins, leading to advanced device components and metamaterials. Meanwhile, aperiodic assemblies out of nanoparticles, such as gels, networks, and amorphous solids, also start to attract attentions. Despite the loss of periodicity, symmetry-lowering or symmetry-breaking three-dimensional (3D) structures emerge with unique properties, such as chiroptical activity, topological mechanical strength, and quantum entanglement. Real-space imaging such as electron microscopy and X-ray based tomography methods are utilized to characterize these complex structures, while mathematical tools such as graph theories are in need to describe such complex structures. This issue aims to provide a timely review of the efforts in this greatly broadened materials design space including experiment, simulation, theory, and applications. Nine top experts (and their teams) from four countries deliver six review papers, summarizing fundamental mechanistic understandings of nanoparticle assemblies, highlighted with the developments of state-of-the-art in situ characterization tools and ML-assisted reverse engineering, and newly emergent applications of nanoarchitectures.
36 MATERIALS SCIENCE↗
First-principles calculations of structural, electrical, and optical properties of ultra-wide bandgap (Al$_x$Ga$_{1-x}$)$_2$O$_3$ alloys
Alloys between Ga 2 O 3 and Al 2 O 3 (AGO) present a rich material space exhibiting numerous structural phases with unique optoelectronic properties that make them attractive candidates as ultra-wide bandgap (UWBG) semiconductors for next-generation power devices. Here we review the properties of AGO, focusing on theoretical results on the thermodynamics of Al incorporation and its consequences on the electronic structure. We review predictions and progress in experimentally realizing these alloys, as well as how composition influences important optoelectronic variables such as the band gap, band offsets, transport properties, and n-type dopability. A number of these parameters, such as the breakdown field (related to the band gap) and electron mobility, are discussed in assessing AGO in terms of relevant power device figures of merit. Altogether, the rapid progress and predicted properties highlight the promise of AGO as a model UWBG semiconductor platform with the potential to revolutionize power devices.
36 MATERIALS SCIENCE↗
Crystallization kinetics and thermodynamics of an Ag–In–Sb–Te phase change material using complementary in situ microscopic techniques
The crystallization of an amorphous Ag–In–Sb–Te (AIST) phase change material (PCM) is studied using multiple in situ imaging techniques to directly quantify crystal growth rates over a broad range of temperatures. The measurable growth rates span from ≈ 10 –9 to ≈ 20 m/s. Recent results using dynamic transmission electron microscopy (TEM), a photoemission TEM technique, and TEM with sub-framed imaging are reported here and placed into the context of previous growth rate measurements on AIST. Dynamic TEM experiments show a maximum observed crystal growth rate for as-deposited films to be > 20 m/s. It is shown that crystal growth above the glass transition can be imaged in a TEM through use of subframing and a high-frame-rate direct electron detection camera. Challenges associated with the determination of temperature during in situ TEM experiments are described. Finally, preliminary nanocalorimetry results demonstrate the feasibility of collecting thermodynamic data for crystallization of PCMs with simultaneous TEM imaging.
36 MATERIALS SCIENCE↗
Tailoring Nitinol for elastocaloric application
This study focuses on tailoring commercial Nitinol, the most commonly used elastocaloric material, for near-room-temperature cooling applications. Short heat treatments near 500 °C were used to fine-tune the material’s transition temperature, resulting in austenite finish temperatures ranging from 6.0 to 25.5°C and altered superelastic and elastocaloric properties. Plateau stresses decreased while temperature changes rose from 21.5°C up to 27.9°C at 6% strain. Significant variability in the Nitinol response when testing below its austenite finish temperature was observed. In conclusion, the effect of mechanical cycling on transition temperatures was also evaluated, demonstrating an increase for all the samples.
Efficiency↗
Fighting the climate crisis with caloric heat pumping: Innovations to enable widespread adoption
Caloric heat pumping is a cross-cutting thermal energy technology that can cover a wide range of applications and temperatures, from millikelvins to hundreds of kelvins, with a working medium that has zero global warming potential. The technology promises cost savings and high efficiency, having 60% Carnot efficiency demonstrated to date. The Energy Earthshots™ Initiative, launched by the U.S. Department of Energy, aims to fight the climate crisis and overcome technological barriers to a decarbonized economy. The initiative focuses on the development of energy solutions that increase efficiency, reduce greenhouse gas emissions, and ensure affordability. Three out of eight Energy Earthshots™ look for alternative thermal energy technologies for extensive temperature ranges, from hydrogen liquefaction to metal-treating temperatures. Caloric heat pumping can fulfill all these requirements; however, at the current stage, caloric systems have limited presence in real-world applications. Further, this perspective discusses key efforts to address barriers hindering the widespread adoption of caloric technology. We focus on essential breakthroughs in and effective approaches to material discovery and draw a path to high-power-density, grid-interactive caloric systems to support achieving the ambitious net-zero carbon economy goal.
42 ENGINEERING↗
Tailoring Charge Transport and Magnetism in Complex Half-Heusler/Full-Heusler Nanocomposites (Final Report)
This project exploits (1) the facile co-crystallization of the half-Heusler (HH) and full-Heusler (FH) structures, (2) the high coherency and stability of the HH/FH interfaces, and (3) the solid-state inter-conversion between HH and FH structures through local atomic diffusion, to investigate, for selected compositions of the HH and FH phases, the effect of size, dimensionality, dispersion and volume fraction of FH nanostructures on the electronic, phonon and magnetic behavior of the resulting HH/FH nanocomposites. Our goal is to identify and control key material and growth parameters governing phase formation, microstructural evolution, and to understand the mechanism by which these changes of the internal structure modify the material’s performance. To elucidate the mechanism by which the FH nanostructures regulate electronic charge transport and induce ferromagnetism within non-magnetic and magnetic semiconducting HH matrices, suitable series of HH/0D-FH and HH/2D-FH nanocomposites will be fabricated using synthesis conditions suggested by theoretical calculations of the formation energy and stability of various FH phases (varying M) in HH matrices with known chemical composition. The structure of the HH/FH interfaces (size, chemical composition, volume fraction and dispersion) will be investigated along with the evaluation of the electronic (carrier density, mobility, thermopower, electrical conductivity, effective mass), thermal and magnetic (susceptibility, magnetization etc.) properties of the resulting HH/FH nanocomposites.
36 MATERIALS SCIENCE↗
All Optical Neural Networks for Low Power Edge Computing
We developed a simplistic physics-based model of an all-optical neural network that mimics the encoder part of an autoencoder neural network for image compression. Our approach relies on the generation of a MATLAB-based model for both data compression and decompression and utilizes MATLAB's built-in autoencoder networks in combination with simple propagation of optical fields between layers constituting phase elements via Fourier transform. We optimize the phase elements using the particle swarm optimization technique and using our model, we demonstrate a compression ratio of 25% for 2828-pixel input images containing numeric digits from 0 to 9.
97 MATHEMATICS AND COMPUTING↗
Integrated Computational Materials and Mechanical Modeling for Additive Manufacturing of Alloys with Graded Structure Used in Fossil Fuel Power Plants
Wire-arc additive manufacturing (WAAM) has demonstrated its unique capability of producing large-size alloy components with a significantly reduced fabrication time and enhanced geometry design freedom. In this project, the team has developed an ICME (Integrated Computational Materials Engineering) modeling framework, which supports the WAAM of the AUSC (Advanced Ultra-Supercritical) power plant components. The manufacturing design has been applied to Inconel 740H, steel P91, as well as the dissimilar alloy components between steel P91 and Inconel 740H. The ICME model framework is developed by considering two types of modeling. First, mechanistic modeling has been applied to control the printing quality and understand the sequence of the dissimilar printing of the wall structure. The following models have been included in the developed ICME framework: finite element thermal model, grain structure model, residual stress simulation, crystal plasticity model, CALPHAD-based precipitation kinetic model, phase stability prediction, thermal expansion predictive model, and heuristic creep model. Secondary, a physics-based machine learning model has also been developed based on the ICME model structure. The machine learning model development is based on the ICME model prediction with calibration of the experiments. In addition, the WAAM has been utilized as a high-throughput experimental tool rapidly generating a gradient of alloy composition to facilitate experimental database generation for process-structure-property relationships. Such a database directly supported the ICME-enhanced machine learning, which further assisted in intermediate composition block design between P91 and 740H. A high-throughput screening study of the oxidation resistance has been performed based on such high-throughput experimentation. Based on the computational design, several dissimilar alloy manufacturing with post-heat treatment have been performed with a comprehensive evaluation of mechanical performance, including hardness mapping, yield strength, creep resistance. In this project, the single component of P91 and 740H processed by WAAM after heat treatment designed by ICME has demonstrated higher performance in yield strength and creep resistance than the wrought materials. The P91 sample prepared by WAAM with ICME-designed heat treatment performs better than P92 in creep resistance. The designed graded alloy printing with intermediate block shows a promising performance that exceeds the traditional welding. Moreover, the current research indicates the high need for location-specific design analysis with uncertainty quantification, an important topic that deserves more dedicated research. The achievement of this project demonstrated the promising future of WAAM in structural alloy manufacturing for energy power plant development. Successful printing requires synergetic efforts made by manufacturing, mechanical, and materials sciences.
20 FOSSIL-FUELED POWER PLANTS↗
Distribution System Model Calibration for GMLC 3.3.3 "Incipient Failure Identification for Common Grid Asset Classes" - Project Summary
Distribution system model calibration is a key enabling task for incipient failure identification within the distribution system. This report summarizes the work and publications by Sandia National Laboratories on the GMLC project titled “Incipient Failure Identification for Common Grid Asset Classes”. This project was a joint effort between Sandia National Laboratories, Lawrence Livermore National Laboratory, National Energy Technology Laboratory, and Oak Ridge National Laboratory. The included work covers distribution system topology identification, transformer groupings, phase identification, regulator and tap position estimation, and the open-source release and implementation of the developed algorithms.
24 POWER TRANSMISSION AND DISTRIBUTION↗
Laboratory Development of a Pot Calcination Process for Converting Liquid Wastes to Solids
Simulated Darex, Purex, Thorex, and TBP-25 wastes were batch-evaporated and calcined to solids. The weight of residue was decreased to ~ 8% of the original waste for Darex, to ~ 4% for Purex, to ~ 2% for Thorex, and ~ 7% for TBP-25 by calcination to 1200°C. Semicontinuous evaporation and calcination to solids at 900°C of Darex and Purex wastes gave volume reduction factors of ~ 8 and 7 to 10, respectively. The nitrate contents of the residues from batch calcination to 800°C were from ~ 0.07 to 0.5 wt % while the nitrate contents of the residues from semicontinuous calcination to 900°C were from ~ 0.1 to 0.7 wt %. Sodium, calcium, and magnesium additives to Purex waste decreased the percent of sulfate volatilized into the condensate from ~ 30% to <0.5%. Replacement of the atmosphere above the waste with nitric oxide decreased ruthenium volatility from 50 to 60% of that originally present in Purex waste to 0.5 to 3.5%. The thermal conductivities for the calcined wastes, measured in situ, were all >0.1 Btu/hr ft °F at ~ 400°F and increased almost linearly with increasing temperature to >0.3 Btu/hr ft °F at ~ 1600°F in all cases studied.
052001* -- Nuclear Fuels-- Waste Processing↗
Low-Temperature Crystal Structure and Mean-Field Modeling of Er x Dy 1- x Al 2 Intermetallics
Low-temperature crystal structure of the Er x Dy 1-x Al 2 alloys with x = 0.45, 0.67, 0.90 was examined using temperature-dependent powder X-ray diffraction. The Er-rich sample, Er 0.9 Dy 0.1 Al 2 , exhibits a rhombohedral distortion associated with the magnetic ordering that occurs around 20 K. The rhombohedral distortion is suppressed in Er 0.67 Dy 0.33 Al 2 , while a weak low-temperature tetragonal distortion is observed in Er 0.45 Dy 0.55 Al 2 . The mean-field theory supports the correlation between the type of structural distortion and the variable easy magnetization axis in Er x Dy 1-x Al 2 intermetallics.
36 MATERIALS SCIENCE↗
Mechanical Behavior Assessment of Ti-6Al-4V ELI Alloy Produced by Laser Powder Bed Fusion
The present work correlates the quasi-static, tensile mechanical properties of additively manufactured Ti-6Al-4V extra low interstitial (ELI, Grade 23) alloy to the phase constituents, microstructure, and fracture surface characteristics that changed with post-heat treatment of stress relief (670 °C for 5 h) and hot isostatic pressing (HIP with 100 MPa at 920 °C for 2 h under an Ar atmosphere). Ti-6Al-4V ELI alloy tensile specimens in both the horizontal (i.e., X and Y) and vertical (Z) directions were produced by the laser powder bed fusion (LPBF) technique. Higher yield strength (1141 MPa), higher tensile strength (1190 MPa), but lower elongation at fracture (6.9%), along with mechanical anisotropy were observed for as-stress-relieved (ASR) samples. However, after HIP, consistent and isotropic mechanical behaviors were observed with a slight reduction in yield strength (928 MPa) and tensile strength (1003 MPa), but with a significant improvement in elongation at fracture (16.1%). Phase constituents of acicular α' phase in ASR and lamellar α + β phases in HIP samples were observed and quantified to corroborate the reduction in strength and increase in ductility. The anisotropic variation in elongation at fracture observed for the ASR samples, particularly built in the build (Z) direction, was related to the presence of “keyhole” porosity.
42 ENGINEERING↗
Near-infrared Characterization of Four Massive Stars in Transition Phases
Massive stars typically undergo short-lived post-main-sequence evolutionary phases with strong mass loss and occasional mass eruptions. Many of such massive stars in transition phases have been identified based on their dusty envelopes. The ejected material often veils the stellar photospheres so that the central stars cannot be assigned proper spectral types and evolutionary stages. The infrared spectral range has proved to be ideal for the classification of evolved massive stars and for the characterization of their environments. To improve our knowledge on the central stars of four such dust-enshrouded objects, [GKF 2010] MN 83, [GKF 2010] MN 108, [GKF 2010] MN 109, and [GKF 2010] MN 112, we collect and present their first medium-resolution K-band spectra in the 2.3–2.47 μm region and discuss the location of the stars in the JHK color–color diagram. We find that the emission-line spectra of both MN 83 and MN 112 show characteristics typically seen in luminous blue variable (LBV) stars. In addition, we propose that the presence and strength of the newly reported Mg ii lines might be used as a new complementary criterion to identify LBV candidates. The spectra of the other two objects imply that MN 108 is an O-type supergiant, whereas MN 109 could be an LBV candidate in its active phase. We derive lower limits for the reddening toward the stars and find that three of all dereddened fall into the region of confirmed LBVs.
79 ASTRONOMY AND ASTROPHYSICS↗
Searching for Dwarf Galaxies in Gaia DR2 Phase-space Data Using Wavelet Transforms
We present a wavelet-based algorithm to identify dwarf galaxies in the Milky Way in Gaia DR2 data. Our algorithm detects overdensities in 4D position–proper-motion space, making it the first search to explicitly use velocity information to search for dwarf galaxy candidates. We optimize our algorithm and quantify its performance by searching for mock dwarfs injected into Gaia DR2 data and for known Milky Way satellite galaxies. Comparing our results with previous photometric searches, we find that our search is sensitive to undiscovered systems at Galactic latitudes |b| > 20° and with half-light radii larger than the 50% detection efficiency threshold for Pan-STARRS1 (PS1) at (i) absolute magnitudes of –7 < M V < –3 and distances of 32 kpc < D < 64 kpc, and (ii) M V < –4 and 64 kpc < D < 128 kpc. Based on these results, we predict that our search is expected to discover 5 ± 2 new satellite galaxies: four in the PS1 footprint and one outside the Dark Energy Survey and PS1 footprints. We apply our algorithm to the Gaia DR2 data set and recover ~830 high-significance candidates, out of which we identify a "gold standard" list of ~200 candidates based on cross-matching with potential candidates identified in a preliminary search using Gaia EDR3 data. All of our candidate lists are publicly distributed for future follow-up studies. Here, we show that improvements in astrometric measurements provided by Gaia EDR3 increase the sensitivity of this technique; we plan to continue to refine our candidate list using future data releases.
79 ASTRONOMY AND ASTROPHYSICS↗
Development of technological concepts leading to beneficial use of lunar magma products Third quarterly technical progress report, Oct.-Dec. 1965
Solid liquid phase determinations of Hugoton meteorite, tholeiitic basalt, granodiorite, and serpentine igneous rocks from pressures of one atmosphere to 45 kilobars
SOLID PHASE↗