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DOE OSTI2018

Half-metallic Ferromagnetism in Novel Rh{sub 2}-based Full-Heusler Alloys Rh{sub 2}FeZ (Z = Ga and In)

In this approach, we have employed the ab initio method of full-potential linearized plane waves plus local orbital based on the framework of density functional theory, within the spin generalized gradient approximation plus U (GGA+U), where U is the Hubbard correlation term for exchange-correlation potential. This method is used to predict the equilibrium structural parameters, the electronic structure, and the magnetic properties of Rh{sub 2}FeGa and Rh{sub 2}FeIn full-Heusler alloys. The structural properties result show that both Rh{sub 2}FeGa and Rh{sub 2}FeIn compounds are stable in ferromagnetic states. The spin-polarized electronic structure demonstrate that both full-Heusler compounds are half-metals with half-metallic band gap (E{sub HM}) of 0.326 eV for Rh{sub 2}FeGa alloy and 0.245 eV for Rh{sub 2}FeIn alloy, where the apparition of an indirect gap from Γ to X in minority spin is shown by these Heusler alloys. Furthermore, calculations of total magnetic moment give the value of 5 µ{sub B}, which agrees with Slater-Pauling rule; also, the atomic magnetic moment of both Rh and Fe transition metals have the same sign which depicts the ferromagnetic behavior.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Refining Microstructures in Additively Manufactured Al/Cu Gradients Through TiB 2 Inclusions

Here, the additive manufacture of compositionally graded Al/Cu parts by laser engineered net shaping (LENS) is demonstrated. The use of a blue light build laser enabled deposition on a Cu substrate. The thermal gradient and rapid solidification inherent to selective laser melting enabled mass transport of Cu up to 4 mm from a Cu substrate through a pure Al deposition, providing a means of producing gradients with finer step sizes than the printed layer thicknesses. Divorcing gradient continuity from layer or particle size makes LENS a potentially enabling technology for the manufacture of graded density impactors for ramp compression experiments. Printing graded structures with pure Al, however, was prevented by the growth of Al 2 Cu 3 dendrites and acicular grains amid a matrix of Al 2 Cu. A combination of adding TiB 2 grain refining powder and actively varying print layer composition suppressed the dendritic growth mode and produced an equiaxed microstructure in a compositionally graded part. Material phase was characterized for crystal structure and nanoindentation hardness to enable a discussion of phase evolution in the rapidly solidifying melt pool of a LENS print.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Nematic fluctuations in iron-oxychalcogenide Mott insulators

Nematic fluctuations occur in a wide range physical systems from biological molecules to cuprates and iron pnictide high- T c superconductors. It is unclear whether nematicity in pnictides arises from electronic spin or orbital degrees of freedom. We studied the iron-based Mott insulators La 2 O 2 Fe 2 OM 2 M = (S, Se), which are structurally similar to pnictides. Nuclear magnetic resonance revealed a critical slowing down of nematic fluctuations and complementary Mössbauerr spectroscopy data showed a change of electrical field gradient. The neutron pair distribution function technique detected local C 2 fluctuations while neutron diffraction indicates that global C 4 symmetry is preserved. A geometrically frustrated Heisenberg model with biquadratic and single-ion anisotropic terms provides the interpretation of the low temperature magnetic fluctuations. The nematicity is not due to spontaneous orbital order, instead it is linked to geometrically frustrated magnetism based on orbital selectivity. This study highlights the interplay between orbital order and spin fluctuations in nematicity.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Generalized kinetic equation for tokamak plasma equilibrium distribution function

A generalised kinetic equation for the equilibrium distribution function in a finite beta, arbitrary tokamak plasma is derived. The equation is correct to second order in ρ/L (ρ is the particle Larmor radius and L is the system size). Resolving finite Larmor radius length scales with no restriction on the ratio of poloidal to total equilibrium magnetic field, B $\vartheta$ /B, it generalises the drift kinetic theory of [Hazeltine Phys. Plasmas 15 (1973) 77] to the limit of B $\vartheta$ /B ~ 1 (e.g. to ensure validity for spherical tokamaks). Two cases are considered. The first provides the equilibrium distribution function, consistent with the generalised gyrokinetic formalism of [Dudkovskaia et al. Plasma Phys. Control. Fusion 65 (2023) 045010], derived specifically to capture neoclassical equilibrium currents in gyrokinetic stability analyses in strong gradient regions. The second assumes short length scales in the direction perpendicular to the magnetic field, which can occur as a result of small coherent magnetic structures in the plasma, such as neoclassical tearing mode magnetic islands close to threshold. This then extends the drift island equations of [Dudkovskaia et al. Nucl. Fusion 63 (2023) 016020] for the plasma response to magnetic islands to a spherical tokamak plasma configuration. In conclusion, resolving ρ ~ ρ $\vartheta$ (or B $\vartheta$ ~ B), where ρ $\vartheta$ is the particle poloidal Larmor radius, is also expected to influence calculations of the magnetic island propagation frequency and the associated contributions to the island onset conditions.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2018

Genomic insights into the Acidobacteria reveal strategies for their success in terrestrial environments

Summary Members of the phylum Acidobacteria are abundant and ubiquitous across soils. We performed a large‐scale comparative genome analysis spanning subdivisions 1, 3, 4, 6, 8 and 23 ( n = 24) with the goal to identify features to help explain their prevalence in soils and understand their ecophysiology. Our analysis revealed that bacteriophage integration events along with transposable and mobile elements influenced the structure and plasticity of these genomes. Low‐ and high‐affinity respiratory oxygen reductases were detected in multiple genomes, suggesting the capacity for growing across different oxygen gradients. Among many genomes, the capacity to use a diverse collection of carbohydrates, as well as inorganic and organic nitrogen sources (such as via extracellular peptidases), was detected – both advantageous traits in environments with fluctuating nutrient environments. We also identified multiple soil acidobacteria with the potential to scavenge atmospheric concentrations of H 2 , now encompassing mesophilic soil strains within the subdivision 1 and 3, in addition to a previously identified thermophilic strain in subdivision 4. This large‐scale acidobacteria genome analysis reveal traits that provide genomic, physiological and metabolic versatility, presumably allowing flexibility and versatility in the challenging and fluctuating soil environment.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2024

Liquid Crystal Orientation and Shape Optimization for the Active Response of Liquid Crystal Elastomers

Liquid crystal elastomers (LCEs) are responsive materials that can undergo large reversible deformations upon exposure to external stimuli, such as electrical and thermal fields. Controlling the alignment of their liquid crystals mesogens to achieve desired shape changes unlocks a new design paradigm that is unavailable when using traditional materials. While experimental measurements can provide valuable insights into their behavior, computational analysis is essential to exploit their full potential. Accurate simulation is not, however, the end goal; rather, it is the means to achieve their optimal design. Such design optimization problems are best solved with algorithms that require gradients, i.e., sensitivities, of the cost and constraint functions with respect to the design parameters, to efficiently traverse the design space. In this work, a nonlinear LCE model and adjoint sensitivity analysis are implemented in a scalable and flexible finite element-based open source framework and integrated into a gradient-based design optimization tool. To display the versatility of the computational framework, LCE design problems that optimize both the material, i.e., liquid crystal orientation, and structural shape to reach a target actuated shapes or maximize energy absorption are solved. Multiple parameterizations, customized to address fabrication limitations, are investigated in both 2D and 3D. The case studies are followed by a discussion on the simulation and design optimization hurdles, as well as potential avenues for improving the robustness of similar computational frameworks for applications of interest.

42 ENGINEERING↗

NASA NTRS1974

Meter and decameter wavelength positions of solar bursts of July 31-August 7, 1972

The positional analysis of solar bursts at meter and decameter wavelengths observed during the period from July 31 to Aug. 7, 1972 is presented. Most of the activity during this period was associated with the active regions McMath 11976 and 11970. Except near the central meridian passage of region 11976, two regions of continuum emission were observed - one a relatively smooth continuum and the other a continuum superimposed with many type III emissions and other fine structure. It seems possible to interpret these continua in terms of plasma waves originating from two sources located at different heights or with different electron density gradients. The angular size of type III sources seems to increase with decreasing frequency. This implies that the open field lines along which the type III electrons travel have larger angular extent at greater heights.

Kundu, M. R.↗

NASA NTRS1975

Retrieval of the HEAO-C spacecraft with Space Shuttle

A plan has been developed to retrieve the HEAO-C spacecraft from orbit with the Space Shuttle in the early 1980s. The initial HEAO-C orbit altitude must be increased to provide additional lifetime. A simple passive stabilization mode, using gravity gradient and aerodynamic torques, is used for long-term storage. Most of the modifications required for Orbiter compatibility result from manned safety requirements and the structural mounting. There is a positive disconnect of all power before entering the Orbiter bay, and pressure vessels are monitored continuously. Structural equipment is added in the Orbiter bay to receive and stow the Observatory.

Mitchell, D. H.↗

NASA NTRS1984

A statistical evaluation and comparison of VISSR Atmospheric Sounder (VAS) data and corresponding rawinsonde measurements

Three mesoscale sounding data sets from the VISSR Atmospheric Sounder (VAS) produced using different retrieval techniques were evaluated of corresponding ground truth rawinsonde data for 6-7 March 1982. Mean, standard deviations, and RMS differences between the satellite and rawinsonde parameters were calculated over gridded fields in central Texas and Oklahoma. Large differences exist between each satellite data set and the ground truth data. Biases in the satellite temperature and moisture profiles seem extremely dependent upon the three dimensional structure of the atmosphere and range from 1 deg to 3 deg C for temperature and 3 deg to 6 deg C for dewpoint temperature. Atmospheric gradients of basic and derived parameters determined from the VAS data sets produced an adequate representation of the mesoscale environment but their magnitudes were often reduced by 30 to 50%.

Source record↗

NASA NTRS1988

Radial Alfven velocity profiles in the magnetosphere and their relation to ULF wave field-line resonances

The radial Alfven velocity, V(A), in the magnetosphere was investigated using magnetic field and plasma data from the ISEE-1 spacecraft. The harmonic frequency structure calculated from these data was compared with the observed resonant wave structure in the frequency range 5-100 mHz and over the region L = 3-9. It was found that the frequency of these resonances depend on the A(V), which is a function of the magnetic field strength and plasma density. The toroidal mode resonance frequency structure was modeled for the first four harmonics, with excellent agreement between the modeled and observed harmonics for a passs which does not show a plasmapause gradient. In the presence of a steep plasmapause gradient, the model was found to predict a correspondingly steep increase in the resonance frequencies at the plasmapause, by about 5 mHz for the first harmonic and by 20 mHz for the fourth harmonic. Special consideration is given to the effect of heavy ion mass loading on the modeling.

Fraser, B. J.↗

NASA NTRS1990

Ground-based experiments on thermal and thermosolutal convection in inclined low-aspect-ratio enclosures

Thermal and thermosolutal convection driven by buoyancy forces are investigated experimentally in inclined low-aspect-ratio enclosures. Thermal and thermosolutal convection are important in crystal growth processes. The transport process in the fluid phase during the growth of a crystal has a profound influence on the structure and quality of the solid phase. The present work is concerned with natural convection in a shallow rectangular enclosure with imposed inclined temperature and/or concentration gradients. Various complex flow patterns are observed with different experimental conditions. A flow instability under certain conditions is reported. The flow instability is found to depend not only on the thermal and solutal Grashof numbers, the aspect ratios, but also the inclined angles.

Wang, L. W.↗

NASA NTRS1994

A new look at the simultaneous analysis and design of structures

The minimum weight optimization of structural systems, subject to strength and displacement constraints as well as size side constraints, was investigated by the Simultaneous ANalysis and Design (SAND) approach. As an optimizer, the code NPSOL was used which is based on a sequential quadratic programming (SQP) algorithm. The structures were modeled by the finite element method. The finite element related input to NPSOL was automatically generated from the input decks of such standard FEM/optimization codes as NASTRAN or ASTROS, with the stiffness matrices, at present, extracted from the FEM code ANALYZE. In order to avoid ill-conditioned matrices that can be encountered when the global stiffness equations are used as additional nonlinear equality constraints in the SAND approach (with the displacements as additional variables), the matrix displacement method was applied. In this approach, the element stiffness equations are used as constraints instead of the global stiffness equations, in conjunction with the nodal force equilibrium equations. This approach adds the element forces as variables to the system. Since, for complex structures and the associated large and very sparce matrices, the execution times of the optimization code became excessive due to the large number of required constraint gradient evaluations, the Kreisselmeier-Steinhauser function approach was used to decrease the computational effort by reducing the nonlinear equality constraint system to essentially a single combined constraint equation. As the linear equality and inequality constraints require much less computational effort to evaluate, they were kept in their previous form to limit the complexity of the KS function evaluation. To date, the standard three-bar, ten-bar, and 72-bar trusses have been tested. For the standard SAND approach, correct results were obtained for all three trusses although convergence became slower for the 72-bar truss. When the matrix displacement method was used, correct results were still obtained, but the execution times became excessive due to the large number of constraint gradient evaluations required. Using the KS function, the computational effort dropped, but the optimization seemed to become less robust. The investigation of this phenomenon is continuing. As an alternate approach, the code MINOS for the optimization of sparse matrices can be applied to the problem in lieu of the Kreisselmeier-Steinhauser function. This investigation is underway.

Striz, Alfred G.↗

NASA NTRS1999

Turbomachinery Design Quality Checks to Avoid Friction Induced Structural Failure

A unique configuration of the P&W SSME Alternate Fuel Turbopump turbine disk/blade assembly, combined with a severe thermal environment, resulted in several structural anomalies that were driven by frictional contact forces. Understanding the mechanics of these problems provides new quality checks for future turbo machinery designs. During development testing in 1997 of the SSME alternate fuel turbopump at Stennis Space Center, several potentially serious problems surfaced with the turbine disk/blade assembly that had not been experienced in extensive earlier testing. Changes to the operational thermal environment were noted based on analytical prediction of modifications that affected performance and on stationary thermal measurements adjacent to the rotor assembly. A detailed structural investigation was required to reveal the mechanism of distress induced by the change. The turbine disk experienced cracking in several locations due to increased thermal gradient induced stress during start and shutdown transients. This was easily predictable using standard analysis procedures and expected once the thermal environment was characterized. What was not expected was the curling of a piston ring used for blade axial retention in the disk, indentation of the axial face of the blade attachment by a spacer separating the first and second stage blades, and most significantly, galling and cracking of the blade root attachment that could have resulted in blade release. Past experience, in gas turbine environments, set a precedent of never relying on friction for help and to evaluate it only in specific instances where it was obvious that it would degrade capability. In each of the three cases above, friction proved to be a determining factor that pushed the components into an unsatisfactory mode of operation. The higher than expected temperatures and rapid thermal transients combined with friction to move beyond past experience. The turbine disk/blade assembly configuration contributed to the potential for these problems to occur by limiting the radial deflection from thermals and centrifugal loading. The cooled solid bore configuration was chosen to improve rotordynamic stability by limiting the length of rotor overhang while still protecting the roller bearing by maintaining zero slope under the inner race. During a start transient, the rim area of the disk heats rapidly and expands axially and circumferentially and requires corresponding radial and axial growth of the disk to maintain relative positioning of the disk, blades, spacers and retainer rings. The stiffness, large thermal mass, and bore cooling flow combine to severely limit the disk rim radial growth which results in the potential for relative movement between these parts. Friction then becomes a player in the determination of component stress.

Moore, Jerry H.↗

NASA NTRS1999

Directional Solidification of Bi-Sn on USMP-4

The experiments used MEPHISTO hardware to study the solidification and melting behavior of bismuth alloyed with 1 at% tin. Three samples, each approximately 900 mm long and 6mm in diameter, were used. A portion of each sample also included a 2 mm diameter growth capillary, to assist in the formation of a single grain. One sample provided the Seebeck voltage generated during melting and freezing processes. Another provided temperature data and Peltier pulsed demarcation of the interface shape for post flight analysis. The third sample provided resistance and growth velocity measurements, as well as additional thermal data. The third sample was also quenched at the end of the mission to preserve the composition of the liquid near the interface for post flight determination. A total of 450mm of directionally solidified samples were preserved for post mission structural and compositional characterization. Substantial differences were observed in the Seebeck signal between the ground-based experiments and the space-based experiments. The temperature gradient in the liquid for the ground-based experiments was significantly lower than the temperature gradient in the liquid for the space-based experiments.

Abbaschian, Reza↗

NASA NTRS2006

Solar Sail Topology Variations Due to On-Orbit Thermal Effects

The objective of this research was to predict the influence of non-uniform temperature distribution on solar sail topology and the effect of such topology variations on sail performance (thrust, torque). Specifically considered were the thermal effects due to on orbit attitude control maneuvers. Such maneuvers are expected to advance the sail to a position off-normal to the sun by as much as 35 degrees; a solar sail initially deformed by typical pre-tension and solar pressure loads may suffer significant thermally induced strains due to the non-uniform heating caused by these maneuvers. This on-orbit scenario was investigated through development of an automated analytical shape model that iterates many times between sail shape and sail temperature distribution before converging on a final coupled thermal structural affected sail topology. This model utilizes a validated geometrically non-linear finite element model and a thermal radiation subroutine. It was discovered that temperature gradients were deterministic for the off-normal solar angle cases as were thermally induced strains. Performance effects were found to be moderately significant but not as large as initially suspected. A roll torque was detected, and the sail center of pressure shifted by a distance that may influence on-orbit sail control stability.

Banik, Jeremy A.↗

NASA NTRS2019

Microbial Mats and the Search for Their Biosignatures in Deep Time and Space

Des Marais, David J.↗

NASA NTRS2020

Searching for Evidence of Life in Deep Time and Space

Cyanobacterial mats provide insights into ancient benthic microbial communities and their biosignatures. Thick mats occupy hypersaline saltern ponds at Guerrero Negro, Baja California, Mexico. Mat biota maintains rapid rates of biogeochemical processes under steep and rapidly changing environmental gradients. Cycling of C, O, and S all increased identically with temperature, indicating the tight coupling of these cycles. An enormous microbial diversity exhibits a highly structured spatial distribution of populations. Combined universal clone libraries from all mat layers indicated Bacteria/Archaea/Eukarya ratios of 57:7:1. More than 10,000 unique bacterial sequences were present. The relative abundance of Archaea increased with depth - below 10 cm, solvent-extractable archaeal lipids were twice as abundant as bacterial lipids. Only 15 species of Eukarya were found among 890 clones analyzed. Degradation of the mats’ insoluble macromolecular organic fraction (IMOM) by hydropyrolysis released a complex variety of linear, branched and polycyclic alkane structures, e.g., hopanes, methylhopanes and steranes. Covalent binding of these biosignatures into IMOM aids their long-term geological preservation. Mars rover missions revealed evidence of long-lived fluvial lacustrine systems and organics in associated mudstones. NASA’s Mars 2020 rover mission will examine sediments in Jezero crater, including a delta and shoreline carbonate deposits, environments that on Earth have sustained microbial mats.

Des Marais, David J.↗

DOE OSTI2017

Direct Evidence of Significant Cation Intermixing in Upconverting Core@Shell Nanocrystals: Toward a New Crystallochemical Model

Core@shell design represents an important class of architectures because of its capability to dramatically increase the absolute upconversion quantum yield (UCQY) of upconverting nanocrystals (UCNCs) but also to tune energy migration pathways. A relatively new trend towards the use of very thick optically inert shells affording significantly higher absolute UCQYs raises the question of the crystallographic and chemical characteristics of such nanocrystals (NCs). In this article, local chemical analyses performed by scanning transmission electron microscopy (STEM) combined with energy dispersive x-ray spectroscopy (EDXS) and x-ray total scattering experiments together with pair distribution function (PDF) analyses were used to probe the local chemical and structural characteristics of hexagonal β-NaGd0.78Yb0.2Er0.02F4@NaYF4 core@shell UCNCs. The investigations lead to a new crystallochemical model to describe core@shell UCNCs that considerably digresses from the commonly accepted epitaxial growth concept with sharp interfaces. The results obtained on ultra-small (4.8 ± 0.5 nm) optically active cores (β-NaGd0.78Yb0.2Er0.02F4) surrounded by an optically inert shell (NaYF4) of tunable thickness (roughly 0, 1, 2, and 3.5 nm) clearly indicate the massive dissolution of the starting seeds and the inter-diffusion of the shell element (such as Y) into the Gd/Yb/Er-containing core giving rise to the formation of a non-homogeneous solid solution characterized by concentration gradients and the lack of sharp interfaces. Independently of the inert shell thickness, core/interface/shell architectures were observed for all synthesized UCNCs. The presented results constitute a significant step towards the comprehensive understanding of the “structure - property” relationship of upconverting core@shell architectures, which is of prime interest not only in the development of more efficient structures but also to provide new physical insights at the nanoscale to better explain upconversion (UC) properties alterations.

77 NANOSCIENCE AND NANOTECHNOLOGY↗