Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “atomic ordering”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 739 records · Page 41
All sourcesNASA NTRSDOE OSTI
NASA NTRS1987

On the sputter alteration of regoliths of outer solar system bodies

Several processes that are expected to occur when the porous regoliths of outer solar system bodies (without atmospheres) are subjected to energetic ion bombardment are discussed. The conclusions reached in much of the literature addressing sputtering are quantitatively or qualitatively incorrect because effects of soil porosity have been neglected. It is shown theoretically and experimentally that porosity reduces the effective sputtering yield of a soil by more than an order of magnitude. Between 90 and 97% of the sputtered atoms are trapped within the regolith, where they are factionated by differential desorption. Experiments indicate that more volatile species have higher desorption probabilities. This process is the most important way in which alteration of chemical and optical properties occurs when a regolith is sputtered. When a basic silicate soil is irradiated these effects lead to sputter-deposited films enriched in metallic iron, while O, Na and K are preferentially lost. The Na and K are present in the atmosphere above the sputtered silicate in quantities much greater than their abundances in the regolith. Icy regoliths of SO2 should be enriched in elemental S and/or S2O. This prediction is supported by the probable identification of S2O and polysulfur oxide bands in the IR spectra of H-sputtered SO2 reported by Moore. When porous mixtures of water, ammonia and methane frosts are sputtered, the loss of H and surface reactions of C, N and O in the deposits should produce complex hydrocarbons and carbohydrates, some of which may be quite dark. Such reactions may have played a role in the formation of the matrix material of carbonaceous chondrites prior to agglomeration.

Hapke, Bruce↗
NASA NTRS1989

Pressure broadening and line coupling in bending bands of CO2

The pressure broadening and line coupling cross sections in the Fano-Ben Reuven theory of line shapes are calculated for bending bands of CO2 in a bath of He atoms. Molecular collision dynamics are simplified by invoking the infinite order sudden (IOS) approximation for molecular rotational and vibrational angular momentum in a manner similar to but not identical with the method developed by Clary and shown to be accurate for CO2-He. Numerical values are obtained using a pairwise additive interaction potential developed by Clary. Predictions are in good accord with data for various infrared bands and pure rotational Raman spectra. It is found that all pressure broadening and state-to-state cross sections depend on only a few dynamical factors (generalized IOS cross sections) and are therefore closely interrelated. Results are used to assess models developed previously to analyze line shapes in this and similar systems.

Green, Sheldon↗
NASA NTRS1993

Plasma-screening effects on the electron-impact excitation of hydrogenic ions in dense plasmas

Plasma-screening effects are investigated on electron-impact excitation of hydrogenic ions in dense plasmas. Scaled cross sections Z(exp 4) sigma for 1s yields 2s and 1s yields 2p are obtained for a Debye-Hueckel model of the screened Coulomb interaction. Ground and excited bound wave functions are modified in the screened Coulomb potential (Debye-Hueckel model) using the Ritz variation method. The resulting atomic wave functions and their eigenenergies agree well with the numerical and high-order perturbation theory calculations for the interesting domain of the Debye length not less than 10. The Born approximation is used to describe the continuum states of the projectile electron. Plasma screening effects on the atomic electrons cannot be neglected in the high-density cases. Including these effects, the cross sections are appreciably increased for 1s yields 2s transitions and decreased for 1s yields 2p transitions.

Jung, Young-Dae↗
NASA NTRS2000

Optimizing Scale Adhesion on Single Crystal Superalloys

To improve scale adhesion, single crystal superalloys have been desulfurized to levels below 1 ppmw by hydrogen annealing. A transition to fully adherent behavior has been shown to occur at a sulfur level of about 0.2 ppmw, as demonstrated for PWA 1480, PWA 1484, and Rene N5 single crystal superalloys in 1100-1150 C cyclic oxidation tests up to 2000 h. Small additions of yttrium (15 ppmw) also have been effective in producing adhesion for sulfur contents of about 5 ppmw. Thus the critical Y/S ratio required for adhesion was on the order of 3-to-1 by weight (1-to-1 atomic), in agreement with values estimated from solubility products for yttrium sulfides. While hydrogen annealing greatly improved an undoped alloy, yielding <= 0.01 ppmw S, it also produced benefits for Y-doped alloys without measurably reducing the sulfur content.

Smialek, James L.↗
NASA NTRS2002

The Evolution of Disks and Winds in Dwarf Nova Outbursts - FUSE

This project was a project to study the FUV spectra of two proto-typical dwarf novae, U Gem and SS Cygni, through an outburst cycle. The luminosity of the boundary layer in the two systems, as evidenced by earlier EUVE observations, is different in the two systems. Our intensive study of the two systems was intended to (1) probe the ionization and kinematic structure of the wind as a function of system brightness, (2) isolate the contributions of the disk to the FUV spectra, and (3) examine physical conditions and abundances of material just being accreted onto the disk from the secondary. The U Gem and SS Cyg observations took place in March and October 2000, respectively. The data obtained with FUSE was of excellent quality. Analysis of the both observations is now essentially complete, although some modeling of the SS Cyg spectra is ongoing, as we complete an ApJ manuscript on this object. Our main results for U Gem are as follows: The plateau spectra have continuum shapes and fluxes that are approximated by steady state accretion disk model spectra with an accretion rate 7x10(exp 9) Msolar/yr. The spectra also show numerous absorption lines of H I, He II, and 2-5 times ionized transitions of C, N, O, P, S, and Si. There are no emission features in the spectra, with the possible exception of a weak feature on the red wing of the 0 VI doublet. The absorption lines are narrow (FWHM approx. 50 km/s), too narrow to arise from the disk photosphere, and at low velocities (less than or equal to 700 km/s). The S VI and O VI doublets are optically thick. The absorption lines in the plateau spectra show orbital variability: in spectra obtained at orbital phases between 0.53 and 0.79, low-ionization absorption lines appear and the central depths of the preexisting lines increase. The increase in line absorption occurs at the same orbital phases as previously observed EUV and X-ray light-curve dips. If the absorbing material is in (near-) Keplerian rotation around the disk, it must be located at large disk radii. The final observation occurred when U Gem was about 2 mag from optical quiescence. The spectra are dominated by emission from an approx. 43,000 K, metal-enriched white dwarf (WD). The inferred radius of the WD is 4.95x10(exp 8) cm, close to that observed in quiescence. Allowing for a hot heated region on the surface of the WD improves the fit to the spectrum at short (less than 960 A) wavelengths. Our main results for SS Cyg are as follows: The first two of four observations of SS Cyg show disk dominated spectra with accretion rates of order 10(exp -8) Msolar/yr. Except for narrow interstellar features (atomic and molecular H), the lines are all broad consistent with a disk or wind origin. The O VI line in the spectra is mostly of wind origin as detailed modeling with our Monte Carlo code (developed in part using funds from this project) show. The continua from spectra in observations 3 and 4, observed during the decline phase, are not well fit with steady-state disks, and show considerable resemblance to quiescent spectra obtained with HUT. The most probable interpretation for the emission features seen in the spectrum in the last two observations is that they arise from a photo-illuminated choronosphere above the disk, rather than a wind.

Long, Knox↗
NASA NTRS2004

Application of Simulated Annealing and Related Algorithms to TWTA Design

Simulated Annealing (SA) is a stochastic optimization algorithm used to search for global minima in complex design surfaces where exhaustive searches are not computationally feasible. The algorithm is derived by simulating the annealing process, whereby a solid is heated to a liquid state and then cooled slowly to reach thermodynamic equilibrium at each temperature. The idea is that atoms in the solid continually bond and re-bond at various quantum energy levels, and with sufficient cooling time they will rearrange at the minimum energy state to form a perfect crystal. The distribution of energy levels is given by the Boltzmann distribution: as temperature drops, the probability of the presence of high-energy bonds decreases. In searching for an optimal design, local minima and discontinuities are often present in a design surface. SA presents a distinct advantage over other optimization algorithms in its ability to escape from these local minima. Just as high-energy atomic configurations are visited in the actual annealing process in order to eventually reach the minimum energy state, in SA highly non-optimal configurations are visited in order to find otherwise inaccessible global minima. The SA algorithm produces a Markov chain of points in the design space at each temperature, with a monotonically decreasing temperature. A random point is started upon, and the objective function is evaluated at that point. A stochastic perturbation is then made to the parameters of the point to arrive at a proposed new point in the design space, at which the objection function is evaluated as well. If the change in objective function values (Delta)E is negative, the proposed new point is accepted. If (Delta)E is positive, the proposed new point is accepted according to the Metropolis criterion: rho((Delta)f) = exp((-Delta)E/T), where T is the temperature for the current Markov chain. The process then repeats for the remainder of the Markov chain, after which the temperature is decremented and the process repeats. Eventually (and hopefully), a near-globally optimal solution is attained as T approaches zero. Several exciting variants of SA have recently emerged, including Discrete-State Simulated Annealing (DSSA) and Simulated Tempering (ST). The DSSA algorithm takes the thermodynamic analogy one step further by categorizing objective function evaluations into discrete states. In doing so, many of the case-specific problems associated with fine-tuning the SA algorithm can be avoided; for example, theoretical approximations for the initial and final temperature can be derived independently of the case. In this manner, DSSA provides a scheme that is more robust with respect to widely differing design surfaces. ST differs from SA in that the temperature T becomes an additional random variable in the optimization. The system is also kept in equilibrium as the temperature changes, as opposed to the system being driven out of equilibrium as temperature changes in SA. ST is designed to overcome obstacles in design surfaces where numerous local minima are separated by high barriers. These algorithms are incorporated into the optimal design of the traveling-wave tube amplifier (TWTA). The area under scrutiny is the collector, in which it would be ideal to use negative potential to decelerate the spent electron beam to zero kinetic energy just as it reaches the collector surface. In reality this is not plausible due to a number of physical limitations, including repulsion and differing levels of kinetic energy among individual electrons. Instead, the collector is designed with multiple stages depressed below ground potential. The design of this multiple-stage collector is the optimization problem of interest. One remaining problem in SA and DSSA is the difficulty in determining when equilibrium has been reached so that the current Markov chain can be terminated. It has been suggested in recent literature that simulating the thermodynamic properties opecific heat, entropy, and internal energy from the Boltzmann distribution can provide good indicators of having reached equilibrium at a certain temperature. These properties are tested for their efficacy and implemented in SA and DSSA code with respect to TWTA collector optimization.

Radke, Eric M.↗
NASA NTRS2011

Iridium-Doped Ruthenium Oxide Catalyst for Oxygen Evolution

NASA requires a durable and efficient catalyst for the electrolysis of water in a polymer-electrolyte-membrane (PEM) cell. Ruthenium oxide in a slightly reduced form is known to be a very efficient catalyst for the anodic oxidation of water to oxygen, but it degrades rapidly, reducing efficiency. To combat this tendency of ruthenium oxide to change oxidation states, it is combined with iridium, which has a tendency to stabilize ruthenium oxide at oxygen evolution potentials. The novel oxygen evolution catalyst was fabricated under flowing argon in order to allow the iridium to preferentially react with oxygen from the ruthenium oxide, and not oxygen from the environment. Nanoparticulate iridium black and anhydrous ruthenium oxide are weighed out and mixed to 5 18 atomic percent. They are then heat treated at 300 C under flowing argon (in order to create an inert environment) for a minimum of 14 hours. This temperature was chosen because it is approximately the creep temperature of ruthenium oxide, and is below the sintering temperature of both materials. In general, the temperature should always be below the sintering temperature of both materials. The iridium- doped ruthenium oxide catalyst is then fabricated into a PEM-based membrane- electrode assembly (MEA), and then mounted into test cells. The result is an electrolyzer system that can sustain electrolysis at twice the current density, and at the same efficiency as commercial catalysts in the range of 100-200 mA/sq cm. At 200 mA/sq cm, this new system operates at an efficiency of 85 percent, which is 2 percent greater than commercially available catalysts. Testing has shown that this material is as stable as commercially available oxygen evolution catalysts. This means that this new catalyst can be used to regenerate fuel cell systems in space, and as a hydrogen generator on Earth.

Valdez, Thomas I.↗
NASA NTRS2019

High-Performance Computing Optimization for Aladyn – Adaptive Neural Network Molecular Dynamics Mini-Application

This report provides a description and performance evaluation of the optimization techniques for high performance computing (HPC) implementation of the open source Computational Materials mini-application Aladyn (https://github.com/nasa/aladyn). Aladyn is a basic molecular dynamics code written in FORTRAN 2003, which is designed to demonstrate the use of adaptive neural networks (ANNs) in atomistic simulations. The role of ANNs is to efficiently reproduce the very complex energy landscape resulting from the atomic interactions in materials with the accuracy of the more expensive quantum mechanics-based calculations. The ANN is trained on a large set of atomic structures calculated using the density functional theory (DFT) method. While achieving orders of magnitude faster computational performance than DFT, the ANN-based approach was still very computationally demanding compared to the conventional approach of using empirically fitted energy functions. After its initial development, Aladyn was evaluated and optimized by experts at the NASA Advanced Supercomputing (NAS) division to exploit modern supercomputer architectures. The code has been optimized for execution on multicore central processing units (CPUs), including Intel® Skylake microarchitecture, and on graphic accelerators, such as Nvidia® V100 graphic processing units (GPUs), using Open Multi-Processing (OpenMP) and Open Accelerators (OpenACC) programming interfaces. The optimization achieved a speedup of 4.7 times the baseline version on CPU performance and an additional 2.4 times on CPU+GPU performance. Atomistic computer simulations are a fundamental tool in materials research to model material properties form physics-based first principles. Atomic interaction, governed by Quantum Mechanics (QM) require sophisticated and highly computationally demanding mathematical models to calculate [1]. Classical methods use approximate functional forms, empirically fitted through a set of variable parameters to emulate atomic energies as direct functions of atomic coordinates [2]. While empirical potentials are computationally much simpler, allowing simulations of large-scale systems of up to a trillion (1012) atoms [3], they are substantially less accurate compared to quantum calculations and applicable only to very specific atomic configurations or predefined crystallographic phases. A recently suggested approach is to use heuristic machine learning methods [4], such as those based on Adaptive Neural Networks (ANNs) to predict atomic energies, after being trained on a sufficiently large database of QM-calculated structures [5,6]. This approach reduces significantly the computational complexity, allowing for simulations of orders of magnitude larger systems compared to QM-based methods without compromising accuracy. Still, compared to classical methods using empirical energy functions, ANN methods remain two- to three orders of magnitude more computationally demanding. Hence, the computational cost of simulations, together with the need for extensive training of ANNs, still makes the practical implementation of ANN-based methods quite challenging. The purpose of the Aladyn mini-application software [7], available as open source at https://github.com/nasa/aladyn, is to be a testbed for exploring possible optimization strategies to develop highly scalable parallel algorithms for ANN-based atomistic simulations. Aladyn is aimed at utilizing the architecture of the high-end modern highperformance computing (HPC) hardware based on multicore central processing units (CPUs) equipped with graphic processing unit (GPU) accelerators. Specifically, the goal is to optimize the performance on a single HPC compute node, before implementing scaling to multi-node parallelization using message passing interface (MPI). At the same time, the open source code of Aladyn can serve as a training model for students and professors in academia.

Yamakov, Vesselin I.↗
NASA NTRS2012

Comparison of Trajectory Models in Calculations of N2-broadened Half-widths and N2-induced Line Shifts for the Rotational Band of H2O-16 and Comparison with Measurements

In this work, Complex Robert-Bonamy calculations of half-widths and line shifts were done for N2-broadening of water for 1639 transitions in the rotational band using two models for the trajectories. The first is a model correct to second order in time, the Robert-Bonamy parabolic approximation. The second is the solution of Hamilton's equations. Both models use the isotropic part of the atom-atom potential to determine the trajectories. The present calculations used an intermolecular potential expanded to 20th order to assure the convergence of the half-widths and line shifts. The aim of the study is to assess if the difference in the half-widths and line shifts determined from the two trajectory models is greater than the accuracy requirements of the spectroscopic and remote sensing communities. The results of the calculations are compared with measurements of the half-widths and line shifts. It is shown that the effects of the trajectory model greatly exceed the needs of current remote sensing measurements and that line shape parameters calculated using trajectories determined by solving Hamilton's equations agree better with measurement.

Lamouroux, J.↗
DOE OSTI2023

Relationship between magnetoresistance behavior and magnetic states in intercalated compounds Fe x TiS 2

Here, temperature and field-dependent neutron powder diffraction (NPD) measurements have been performed to reveal the nature of the unusual evolution of the magnetoresistance behavior with increasing Fe content in the intercalated compounds Fe x TiS 2 (with x=0.25,0.33,0.50,0.55) synthesized by solid-phase reaction method with prolonged homogenization heat treatment. As derived from neutron diffraction measurements, both the Fe 0.25 TiS 2 and the Fe 0.50 TiS 2 compound exhibit an antiferromagnetic (AFM) order below their respective Néel temperatures T N ≈52 K and T N ≈140K, which results in the presence of a large magnetoresistance accompanying the field-induced phase transition from AFM to the ferromagnetic (FM) state. At low temperatures, this AFM-FM transition is irreversible, confirmed by the irreversibility of changes in the NPD patterns and the presence of remnant magnetoresistance. In contrast, Fe 0.33 TiS 2 shows short-range magnetic order at T f ≈44 K due to a triangular network of intercalated Fe atoms and frustrations of exchange interactions with a field-induced FM alignment of Fe magnetic moments in an applied magnetic field as revealed by NPD measurements. The field-induced transformations of the cluster glass magnetic state in this compound lead to a significant decrease in electrical resistivity. According to NPD data, a reduced impact of an external magnetic field on the electrical resistivity of the compound Fe 0.55 TiS 2 can be ascribed to the presence of ferromagnetic or ferrimagnetic order in compounds with the Fe concentrations above x=0.50. The results obtained indicate that the distribution of the Fe atoms, along with their concentration in Fe x TiS 2 layered compounds, plays a decisive role in the formation of the magnetic state and the behavior of the magnetoresistance.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Revealing the chemical environment of Cr, Fe, and Ni in high temperature-ultrafine precipitate strengthened steel subjected to low fluence neutron irradiation

High-temperature ultrafine-precipitate-strengthened (HT-UPS) steel has potential applications in advanced nuclear reactors as a structural material. However, little is currently known about its response to neutron irradiation. This research provides insight into the neutron irradiation-induced physicochemical changes of the major constituents in HT-UPS steels, including Fe, Cr, and Ni, using synchrotron X-ray absorption near edge structure (XANES) and diffraction. This study is the first known investigation using XANES to characterize HT-UPS steel to analyze the evolution of the atomic level chemistry. It was found that following irradiation, nucleation, ballistic dispersion, and/or coarsening of Cr 23 C 6 precipitates occurred at very low neutron irradiation fluences, from 0.003 displacements per atom (dpa) up to 0.3 dpa, at ~600°C, which were at least an order of magnitude lower than previous studies. Calculations of the angular momentum projections, partial density of states, and the XANES spectra confirmed the experimental findings of the Cr 23 C 6 precipitate evolution. In contrast, the local atomic structure around Fe and Ni atoms demonstrated irradiation resistance.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Phase Diagram of a Deep Potential Water Model

Using the Deep Potential methodology, we construct a model that reproduces accurately the potential energy surface of the SCAN approximation of density functional theory for water, from low temperature and pressure to about 2400 K and 50 GPa, excluding the vapor stability region. The computational efficiency of the model makes it possible to predict its phase diagram using molecular dynamics. Satisfactory overall agreement with experimental results is obtained. Here, the fluid phases, molecular and ionic, and all the stable ice polymorphs, ordered and disordered, are predicted correctly, with the exception of ice III and XV that are stable in experiments, but metastable in the model. The evolution of the atomic dynamics upon heating, as ice VII transforms first into ice VII" and then into an ionic fluid, reveals that molecular dissociation and breaking of the ice rules coexist with strong covalent fluctuations, explaining why only partial ionization was inferred in experiments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Optimization and Prediction of Spectral Response of Metasurfaces Using Artificial Intelligence

Hot-electron generation has been a topic of intense research for decades for numerous applications ranging from photodetection and photochemistry to biosensing. Recently, the technique of hot-electron generation using non-radiative decay of surface plasmons excited by metallic nanoantennas, or meta-atoms, in a metasurface has attracted attention. These metasurfaces can be designed with thicknesses on the order of the hot-electron diffusion length. The plasmonic resonances of these ultrathin metasurfaces can be tailored by changing the shape and size of the meta-atoms. One of the fundamental mechanisms leading to generation of hot-electrons in such systems is optical absorption, therefore, optimization of absorption is a key step in enhancing the performance of any metasurface based hot-electron device. Here we utilized an artificial intelligence-based approach, the genetic algorithm, to optimize absorption spectra of plasmonic metasurfaces. Using genetic algorithm optimization strategies, we designed a polarization insensitive plasmonic metasurface with 90% absorption at 1550 nm that does not require an optically thick ground plane. We fabricated and optically characterized the metasurface and our experimental results agree with simulations. Finally, we present a convolutional neural network that can predict the absorption spectra of metasurfaces never seen by the network, thereby eliminating the need for computationally expensive simulations. Our results suggest a new direction for optimizing hot-electron based photodetectors and sensors.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Impact of Systematic Modeling Uncertainties on Kilonova Property Estimation

The precise atomic structure and therefore the wavelength-dependent opacities of lanthanides are highly uncertain. This uncertainty introduces systematic errors in modeling transients like kilonovae and estimating key properties such as mass, characteristic velocity, and heavy metal content. Here, we quantify how atomic data from across the literature as well as choices of thermalization efficiency of r-process radioactive decay heating impact the light curve and spectra of kilonovae. Specifically, we analyze the spectra of a grid of models produced by the radiative transfer code Sedona that span the expected range of kilonova properties to identify regions with the highest systematic uncertainty. Our findings indicate that differences in atomic data have a substantial impact on estimates of lanthanide mass fraction, spanning approximately 1 order of magnitude for lanthanide-rich ejecta, and demonstrate the difficulty in precisely measuring the lanthanide fraction in lanthanide-poor ejecta. Mass estimates vary typically by 25%–40% for differing atomic data. Similarly, the choice of thermalization efficiency can affect mass estimates by 20%–50%. Observational properties such as color and decay rate are highly model dependent. Velocity estimation, when fitting solely based on the light curve, can have a typical error of ∼100%. Atomic data of light r-process elements can strongly affect blue emission. Even for well-observed events like GW170817, the total lanthanide production estimated using different atomic data sets can vary by a factor of ∼6.

Gravitational wave sources↗
DOE OSTI2021

Probing configurational disorder in ZnGeN 2 using cluster-based Monte Carlo

ZnGeN 2 is sought as a semiconductor with comparable lattice constant to GaN and tunable band gap for integration in optoelectronic devices. Configurational disorder on the cation sublattice of ZnGeN 2 can strongly modify the electronic structure compared to the ordered material, and both ordered and disordered forms of ZnGeN 2 are candidates for light-emitting diodes and other emitters. The nonisovalent character of the disordered species (Zn 2+ and Ge 4+ ) subjects the cation ordering to strong short-range order effects. To model these effects, we use Monte Carlo (MC) simulations utilizing a cluster expansion to approximate formation enthalpy. Representative disordered configurations in 1024-atom supercells are relaxed in density functional theory calculations. From the MC structures, we extract a short-range order parameter (the N-cation coordination motif), and two long-range order parameters (Bragg-Williams and stretching parameters), and examine their correlations. We perform a thermodynamic integration to determine the mixing entropy and free energy. ZnGeN 2 exhibits a first-order phase transition with pronounced discontinuities in enthalpy and entropy, as well as in the structural order parameters. We discuss the relationship between the effective temperature used in the MC simulation and the growth temperatures in experiment in relation to the crossover from the nonequilibrium to the equilibrium growth regime. This work expands on current models of site disorder in ZnGeN 2 and provides atomic structure models with a systematic variation of the degree of cation disorder.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1987

Gas release and ordering of carbon in the Allende meteorite

An attempt is made to ascertain whether the inert gas atoms leave their carrier phases by volume diffusion, with intact internal phase frameworks, or are instead expelled from the solids as a results of substantial rearrangement, during release from samples of the Allende carbonaceous meteorite. Gas release over the 300-1100 C range was followed by Raman spectroscopic studies in the 1360 and 1580/cm wavelength bands of carbon. The results obtained indicate that the gas release at high temperatures is causally related to the ordering of carbon.

Heymann, D.↗
NASA NTRS1983

Energetic atomic and molecular ions in Saturn's magnetosphere

Voyager 1 and 2 sensor data are analyzed in order to derive the composition, energy spectra, and spatial distribution of energetic ions in the Saturn magnetosphere. In order of abundance, the major species are H, H2(+), He, H3(+), C, and O. The fluxes of all species decreased inside the orbit of Dione, and nearly vanished in the 'slot' region within the orbit of Tethys. Both satellite absorption and precipitation due to pitch angle scattering may be important loss processes in that region. In the outer magnetosphere, photodissociation rapidly destroys a large fraction of the H2(+) ions, but dissociation by impact with neutral H atoms is faster for H2(+) ions in the lowest vibrational state. The ground state lifetime of about 23 days places a limit of about 10-100 days on the mean overall residence time for energetic ions in Saturn's magnetosphere.

Hamilton, D. C.↗
DOE OSTI2025

Charge Disproportionation at Twisted SrTiO 3 Bilayer Interface Driven by Local Atomic Registry

The interplay of lattice, orbital, and charge degrees of freedom in complex oxide materials has hosted a plethora of exotic quantum phases and physical properties. Recent advances in the synthesis of freestanding complex oxide membranes and twisted heterostructures assembled from membranes provide diverse opportunities for discovery using moiré design with local lattice control. To this end, we designed moiré crystals at the coincidence site lattice condition, providing commensurate structure within the moiré supercell arising from the multiatom complex oxide unit cell. We fabricated such twisted bilayers from freestanding SrTiO 3 membranes and used depth-sectioning-based electron microscopic methods to investigate ordered charge states at the moiré interface. By selectively imaging SrTiO 3 atomic planes at different depths through the bilayer, we clearly resolved the moiré periodic structure at the twisted interface and found that it exhibits lattice-dependent charge disproportionation in the local atomic registry within the moiré supercell. Density functional modeling of the twisted oxide interface predicts that these moiré phenomena are accompanied by a two-dimensional flat band that can drive exceptional electronic phases. Our work provides a robust strategy for controlling moiré periodicity in twisted oxides and paves pathways to exploit the extraordinary functionalities via moiré lattice-driven charge-orbital correlation.

charge disproportionation↗