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At least 1,027 records · Page 57

Odd-Parity Magnetism Driven by Antiferromagnetic Exchange

Realizing odd-parity, time-reversal-preserving, nonrelativistic spin splitting is a central goal for spintronics applications. We propose a group-theory-based microscopic framework to induce odd-parity spin splitting from coplanar antiferromagnetic (AFM) states without spin-orbit coupling (SOC). We develop phenomenological models for 421 conventional period-doubling AFM systems in nonsymmorphic space groups and construct minimal microscopic models for 119 of these. We find that these AFM states can attain three possible competing ground states. These ground states all break symmetries in addition to those broken by the usual AFM order. Specifically, they give rise to either odd-parity spin-splitting, nematic order, or scalar odd-parity order related to multiferroicity. Our microscopic theories reveal that the odd-parity spin-splitting energy scale is generically large and further reveal that the scalar odd-parity order gives a nonzero Berry curvature dipole without SOC. We identify 67 materials in the Magndata database for which our theory applies. We provide density-functional theory (DFT) calculations on Fe-based materials that reveal an ℎ-wave spin splitting consistent with our symmetry arguments and apply our microscopic model to determine the nonrelativistic Edelstein response for CeNiAsO.

Antiferromagnets↗

Effect of Interface Shape and Magnetic Field on the Microstructure of Bulk Ge:Ga

Thermal and compositional gradients induced during the growth process contribute significantly to the development of defects in the solidified boule. Thermal gradients and the solid-liquid interface shape can be greatly effected by ampoule material. Compositional gradients are strongly influenced by interface curvature and convective flow in the liquid. Results of this investigation illustrate the combined influences of interface shape and convective fluid flow. An applied magnetic field was used to reduce the effects of convective fluid flow in the electrically conductive melt during directional solidification. Several 8 mm diameter boules of Ga-doped Ge were grown at different field strengths, up to 5 Tesla, in four different ampoule materials. Compositional profiles indicate mass transfer conditions ranged from completely mixed to diffusion controlled. The influence of convection in the melt on the developing crystal microstructure and defect density was investigated as a function of field strength and ampoule material. Chemical etching and electron backscattered electron diffraction were used to map the crystal structure of each boule along the center plane. Dislocation etch pit densities were measured for each boule. Results show the influence of magnetic field strength and ampoule material on overall crystal quality.

Cobb, S. D.↗

Formation of functionally graded steel by laser powder bed fusion via in-situ carbon doping

Additive Manufacturing (AM) enables functional integration by combining multiple components into a single part to shorten assembly time, reduce weight, and improve performance. Laser Powder Bed Fusion (LPBF) is an important AM method due to excellent spatial resolution, surface finish, and material properties without the need for extensive post-processing. Functional integration could be enhanced by spatial tuning of properties, but LPBF cannot readily vary material composition. Here, this paper addresses a method to add spatial composition control by printing small quantities of dopants via liquid carrier prior to laser fusion. The impact of carbon black suspension added to select regions of a Stainless Steel 316 L powder bed on melt pool dimension, hardness, and porosity is reported. The distribution of the carbon between the doped and plain layers and the resulting spatial variation in hardness is measured. Optical microscopy and composition analysis show that the carbon dispersed uniformly within the layer of deposition and diffused as little as 50 μm in the build direction. Keyhole conditions dramatically increase the inter-layer transport of the dopant. The added carbon increased hardness by >50 %. Porosity increased in doped regions but remained below 1.5 % for the best processing parameters. These results demonstrate that the composition of LPBF parts could be controlled in 3-dimensions using a dopant that is soluble in the melt pool. Additional work will be required to evaluate different dopant materials and optimize processing conditions for full density, but microalloying with soluble dopants appears to be a plausible solution to enhance functional integration with LPBF.

36 MATERIALS SCIENCE↗

Assessing the Performance of Exchange‐Correlation Density Functionals in Describing the Iron‐Catalyzed Ammonia Synthesis System

Density functional theory (DFT) has been widely employed for elucidating mechanistic aspects of heterogeneous catalysis. However, the accuracy of DFT calculations relies heavily on selecting an exchange-correlation (XC) functional that correctly describes the electronic structure of materials involved in the reactions. This study assesses the accuracy of several XC density functionals for modeling the iron-catalyzed ammonia synthesis system. In the assessment of functional accuracy, experimental references are compared to DFT-calculated values for the formation energy of gas-phase ammonia and nitrogen, bulk Fe/Fe-nitride (γ′-Fe 4 N) lattice constants and cohesive/formation energies, and nitrogen and ammonia binding energies on Fe(100), Fe(111), Fe(110), and γ′-Fe 4 N(111). It is observed that the experimental value for each of these descriptors is accurately modeled by at least one functional. RPBE alone provides reliable estimates for both the lattice constant and cohesive energy of Fe and γ′-Fe 4 N. Temperature-programmed desorption experiments led to estimates for N and NH 3 adsorption across several Fe-based facets that are best captured by RPBE. These results highlight the importance of choosing an appropriate XC functional that accurately describes experimental systems and offer insights into effectively modeling the interactions between nitrogen and ammonia on Fe-based surfaces.

adsorption↗

Polymorphism and phase transitions in layered uranium(VI) hydroxides: Ab initio lattice dynamics simulations of UO 2 (OH) 2

The phase transitions and thermodynamics of stoichiometric α-, β-, and γ-UO 2 (OH) 2 polymorphs are investigated using density functional perturbation theory. The pressure-induced β(Pbca) → α(Cmca) phase transition is reproduced by calculations, with a volume reduction of ΔV/V = -14.7% similar to experiment. Consistent with observation, a temperature-driven γ(P2 1 /c) → β(Pbca) phase transition is predicted near 533 K. At 298.15K, the computed standard molar heat capacity of α-UO 2 (OH) 2 is C p 0 = 112.1 J mol -1 K -1 , only 1.6% smaller than the value of C p 0 = 113.96 ± 0.12 J mol -1 K -1 measured by calorimetry. C p 0 = 112.4 and 104.8 J mol -1 K -1 are predicted for the β- and γ-UO 2 (OH) 2 polymorphs, respectively. The calculated molar enthalpy and Gibbs energy functions of the α-, β-, and γ-UO 2 (OH) 2 polymorphs are also reported.

74 ATOMIC AND MOLECULAR PHYSICS↗

Hypervelocity impact facility for simulating materials exposure to impact by space debris

The Space Power Institute at Auburn University has constructed an electromagnetically driven particle accelerator for simulating the effects of space debris on the materials for use in advanced spacecraft. The facility consists of a capacitively driven accelerator section, a drift tube and a specimen impact chamber. The drift tube is sufficiently long that all electrical activity has ceased prior to impact in the specimen chamber. The impact chamber is large enough to allow a wide range of specimen geometries, ranging from small coupons to active portions of advanced spacecraft. The electric drive for the accelerator consists of a 67 kJ, 50 k capacitor bank arranged in a low inductance configuration. The bank is discharged through an aluminum armature/plastic ablator plate/projectile load in roughly 1.2 microsec. The evaporation of the ablaitor plate produces an expanding gas slug, mostly H2, traveling at a velocity of some 60 km/sec. Because of the pressure and local density, the expanding gas cloud accelerates projectiles due to plasma drag. To date, we have utilized projectiles consisting of 100 micron SiC, 100 and 400 micron Al2O3, 100 and 145 micron olivines. Since many particles are accelerated in a given experiment, there is a range of velocities for each shot as well as some particle breakup. Advanced diagnostics techniques allow determination of impact coordinates, velocity, and approximate size for as many as 50 individual impacts in a given experiment. We routinely measure velocities in the range 1-15 km/sec. We have used this facility to study a variety of impact generated phenomena on coated surfaces, both paint and plastic, thermal blanket material, solar cell arrays, and optical materials such as glass and quartz lenses. The operating characteristics of the gun, the advanced diagnostic scheme, and the results of studies of crater morphology are described in detail. Projectile residue analysis, as a function of impact velocity for the materials listed above, is also discussed. Wherever possible, these results are compared to those obtained by LDEF investigators and future experiments suggested which could help to explain unique features associated with LDEF impacts.

Rose, M. Frank↗

Design and development of a space station hazardous material system for assessing chemical compatibility

As the Space Station nears reality in funding support from Congress, NASA plans to perform over a hundred different missions in the coming decade. Incrementally deployed, the Space Station will evolve into modules linked to an integral structure. Each module will have characteristic functions, such as logistics, habitation, and materials processing. Because the Space Station is to be user friendly for experimenters, NASA is anticipating that a variety of different chemicals will be taken on-board. Accidental release of these potentially toxic chemicals and their chemical compatibility is the focus of this discourse. The Microgravity Manufacturing Processing Facility (MMPF) will contain the various facilities within the U.S. Laboratory (USL). Each facility will have a characteristic purpose, such as alloy solidification or vapor crystal growth. By examining the proposed experiments for each facility, identifying the chemical constituents, their physical state and/or changes, byproducts and effluents, those payloads can be identified which may contain toxic, explosive, or reactive compounds that require processing or containment in mission peculiar waste management systems. Synergistic reactions from mixed effluent streams is of major concern. Each experiment will have it own data file, complete with schematic, chemical listing, physical data, etc. Chemical compatibility information from various databases will provide assistance in the analysis of alternate disposal techniques (pretreatment, separate storage, etc.). Along with data from the Risk Analysis of the Proposed USL Waste Management System, accidental release of potentially toxic and catastrophic chemicals would be eliminated or reduced.

Congo, Richard T.↗

How Molecular Structure Affects Mechanical Properties of an Advanced Polymer

density was performed over a range of temperatures below the glass transition temperature. The physical characterization, elastic properties and notched tensile strength all as a function of molecular weight and test temperature were determined. For the uncrosslinked SI material, it was shown that notched tensile strength is a strong function of both temperature and molecular weight, whereas stiffness is only a strong function of temperature. For the crosslinked PETI-SI material, it was shown that the effect of crosslinking significantly enhances the mechanical performance of the low molecular weight material; comparable to that exhibited by the high molecular weight material.

Nicholson, Lee M.↗

Artificial Intelligence and Multiscale Modeling for Sustainable Biopolymers and Bioinspired Materials

Abstract Biopolymers and bioinspired materials contribute to the construction of intricate hierarchical structures that exhibit advanced properties. The remarkable toughness and damage tolerance of such multilevel materials are conferred through the hierarchical assembly of their multiscale (i.e., atomistic to macroscale) components and architectures. Here, the functionality and mechanisms of biopolymers and bio‐inspired materials at multilength scales are explored and summarized, focusing on biopolymer nanofibril configurations, biocompatible synthetic biopolymers, and bio‐inspired composites. Their modeling methods with theoretical basis at multiple lengths and time scales are reviewed for biopolymer applications. Additionally, the exploration of artificial intelligence‐powered methodologies is emphasized to realize improvements in these biopolymers from functionality, biodegradability, and sustainability to their characterization, fabrication process, and superior designs. Ultimately, a promising future for these versatile materials in the manufacturing of advanced materials across wider applications and greater lifecycle impacts is foreseen.

Wang, Xing Quan [Department of Mechanical Engineer↗

Analytical core loss calculations for magnetic materials used in high frequency high power converter applications

The basic magnetic properties under various operating conditions encountered in the state-of-the-art DC-AC/DC converters are examined. Using a novel core excitation circuit, the basic B-H and loss characteristics of various core materials may be observed as a function of circuit configuration, frequency of operation, input voltage, and pulse-width modulation conditions. From this empirical data, a mathematical loss characteristics equation is developed to analytically predict the specific core loss of several magnetic materials under various waveform excitation conditions.

Triner, J. E.↗

Multiple dataset water-quality analyses in the vicinity of an ocean wastewater plume

The White's Point ocean outfall is the method of disposal for approximately 374 million gallons of treated wastewater per day from Los Angeles County. The photosynthetic characteristics and particle distributions have well-defined properties that can be exploited to yield information on transport of the plume, mixing dynamics, and resuspension of bottom sediments during periods of bottom current velocity in excess of ca. 0.1 m/s. This plume of particles serves as a conservative tracer, which was studied using a number of sampling platforms and strategies, including underway sawtooth, or 'tow-yo' sampling, moored arrays of instruments, stationary profiling, and now for the first time with remotely-sensed multispectral color imagery. Research in this area previously focused on examination of the plume as it relates to the local current field and transport of particles, and on the resuspension of bottom sediments during periods of increased currents. In addition, Wu et al elucidated techniques for separating the particle signal into photosynthetic and nonphotosynthetic components, based on the beam attenuation to chlorophyll fluorescence ratio. High-frequency time series measurements of the current field and bio-optical characteristics at a site close to the waste diffusers were also collected. These are being analyzed for the spectral characteristics of the longer-timescale variability, in order to predict particle transport through simple meteorological measurements. With the advent of high spectral and spatial resolution imaging spectrometers such as AVIRIS, it is now possible to construct causal relationships between particle distributions and signature of the upwelled radiance from the surface. The availability of a constant and well-characterized source of material lends itself well to models which predict upwelled radiance from the surface. The availability of a constant and well-characterized source of material lends itself well to models which predict upwelled light as a function of particle distributions, photosynthetic pigments, colored dissolved organic material, and detrital and degradation products of photosynthesis. In addition, the spatial coverage provided by the tow-yo sampling device, combined with the profile measurements of the light field, should facilitate the best inverse modeling attempts possible thus far.

Hamilton, Michael↗

Three-State Electrochiroptical Switches Derived from Chiral Stable Carbenes

Chiral redox switches have been used to develop stimuli-responsive materials and organic electronics wherein small molecule chirality produces new functionality. Despite the widespread use of stable carbenes in redox-active materials and asymmetric synthesis, their integration into chiral redox switches remains largely unexplored. Herein, we show that chiral stable carbenes can be used to construct helically chiral overcrowded alkenes which function as three-state electrochiroptical switches. Redox-driven (de)aromatization triggers the reversible exchange of helical and axial chirality via a helically chiral π-radical cation. Due to dramatic changes in both electronic and geometric structure, including the inversion of helical chirality, each state exhibits distinct chiroptical properties. As a proof of concept, we demonstrate multiple cycles of electrochemical ON–OFF switching and sign inversion of the electronic circular dichroism response. Overall, this work establishes chiral stable carbenes as promising building blocks for chiral and redox-switchable materials.

Chirality↗

Spectroscopic Behavior of Composite, Black Thermal Paint, Solar Cell, and Multi-Layered Insulation Materials in a GEO Simulated Environment

The population of objects orbiting Earth is dominated by orbital debris. The following study presents reflectance spectroscopic measurements and bidirectional reflectance distribution function (BRDF) evaluations taken on common spacecraft materials (Table 1), some of which are likely candidates in the orbital debris population. Their optical properties were assessed in their pristine conditions, as well as after exposure in a space environmental chamber used to simulate space weathering. The materials studied will prove that they have excellent properties in resisting the effects of damage that are common in both low Earth orbit and geosynchronous Earth orbit (GEO) based on the research discussed in this work.

Reyes, Jacqueline A.↗

Photovoltaic module encapsulation design and materials selection, volume 1

Encapsulation material system requirements, material selection criteria, and the status and properties of encapsulation materials and processes available are presented. Technical and economic goals established for photovoltaic modules and encapsulation systems and their status are described. Available encapsulation technology and data are presented to facilitate design and material selection for silicon flat plate photovoltaic modules, using the best materials available and processes optimized for specific power applications and geographic sites. The operational and environmental loads that encapsulation system functional requirements and candidate design concepts and materials that are identified to have the best potential to meet the cost and performance goals for the flat plate solar array project are described. Available data on encapsulant material properties, fabrication processing, and module life and durability characteristics are presented.

Cuddihy, E.↗

Multifunctional Polymers and Composites for Aerospace Applications

System needs and challenges for commercial aviation and space exploration are constantly changing. Multifunctional materials are ideal for aerospace applications because their integration into structural components has potential to not only improve efficiency, but it can also increase payload and mission capabilities without the burden of significant additions to mass and volume. Multi-constituent materials will play an important role in enabling structures with the potential to demonstrate true multi-functionality; however, modifications to many mature polymer processing methods may be necessary. This presentation will cover multifunctional materials development efforts underway at the NASA Glenn Research Center related to formulating and characterizing novel electrical insulation for high voltage aircraft. Incorporating functionality into the reinforcement material is another materials development technique that will be discussed, which includes braiding with hybrid fibers to enhance toughness in composite structures, stitching with carbon nanotube yarns to make durable electrically conductive textiles, and treating fabrics with shear thickening fluid suspensions to produce impact-resistant inflatable habitats.

multi-functional composites↗

Chemical Environment and Structural Variations in High Entropy Oxide Thin Film Probed with Electron Microscopy

For this work, we employ analytical transmission electron microscopy (TEM) to correlate the structural and chemical environment variations within a stacked epitaxial thin film of the high entropy oxide (HEO) Mg 0.2 Co 0.2 Ni 0.2 Cu 0.2 Zn 0.2 O (J14), with two layers grown at different substrate temperatures (500 and 200 °C) using pulsed laser deposition (PLD). Electron diffraction and atomically resolved STEM imaging reveal the difference in out-of-plane lattice parameters in the stacked thin film, which is further quantified on a larger scale using four-dimensional STEM (4D-STEM). In the layer deposited at a lower temperature, electron energy loss spectroscopy (EELS) mapping indicates drastic changes in the oxidation states and bonding environment for Co ions, and energy-dispersive X-ray spectroscopy (EDX) mapping detects more significant cation deficiency. Ab initio density functional theory (DFT) calculations validate that vacancies on the cation sublattice of J14 result in significant electronic and structural changes. The experimental and computational analyses indicate that low temperatures during film growth result in cation deficiency, an altered chemical environment, and reduced lattice parameters while maintaining a single phase. Our results demonstrate that the complex correlation of configurational entropy, kinetics, and thermodynamics can be utilized for accessing a range of metastable configurations in HEO materials without altering cation proportions, enabling further engineering of functional properties of HEO materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Sierra/SD – Theory Manual – 5.22

Sierra/SD provides a massively parallel implementation of structural dynamics finite element analysis, required for high fidelity, validated models used in modal, vibration, static and shock analysis of structural systems. This manual describes the theory behind many of the constructs in Sierra/SD. For a more detailed description of how to use Sierra/SD, we refer the reader to User’s Manual. Many of the constructs in Sierra/SD are pulled directly from published material. Where possible, these materials are referenced herein. However, certain functions in Sierra/SD are specific to our implementation. We try to be far more complete in those areas. The theory manual was developed from several sources including general notes, a programmer_notes manual, the user’s notes and of course the material in the open literature.

97 MATHEMATICS AND COMPUTING↗

Sierra/SD – Theory Manual (V.5.24)

Sierra/SD provides a massively parallel implementation of structural dynamics finite element analysis, required for high fidelity, validated models used in modal, vibration, static and shock analysis of structural systems. This manual describes the theory behind many of the constructs in Sierra/SD. For a more detailed description of how to use Sierra/SD, we refer the reader to User’s Manual. Many of the constructs in Sierra/SD are pulled directly from published material. Where possible, these materials are referenced herein. However, certain functions in Sierra/SD are specific to our implementation. We try to be far more complete in those areas. The theory manual was developed from several sources including general notes, a programmer_notes manual, the user’s notes and of course the material in the open literature.

42 ENGINEERING↗