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At least 793 records · Page 44

Electronic Configuration Assignments for UO from Electric Dipole Moment Measurements

Diatomic UO has more than 48 bound states within 10000 cm -1 of the ground state. This electronic state congestion has been attributed to interleaved states from the electronic configurations U 2+ ($5f^37s$)O 2- and U 2+ ($5f^27s^2$)O 2- , respectively. Ligand field theory predicts that each electronic configuration will exhibit states with distinguishable, characteristic vibrational and rotational constants. However, vibronic state mixing modifies the observed vibration–rotation constants, leading to uncertainty in the configurational assignments. The permanent electric dipole moment ($μ_e$) of an electronic state should also manifest a value that is characteristic of the parent electronic configuration. $μ_e$ and other electrostatic and magnetostatic properties should be less influenced by the vibronic state mixing, providing more robust indicators for configurational assignments. In the present study, we have measured the $μ_e$ values for four electronic states of UO. Here, the results clearly demonstrate that the ground state (X(1)4) and the first electronically excited state ((2)4) are derived from the U 2+ ($5f^37s$)O 2– and U 2+ ($5f^27s^2$)O 2– configurations, respectively.

74 ATOMIC AND MOLECULAR PHYSICS↗

Assessment of minnealloy fabrication via three routes

Transformer cores exhibiting higher operating power and improved efficiency are of great interest to electrical utilities, industry, and the de-carbonization effort. Minnealloy, α″-Fe16(C,N)2, a martensite made only of iron, nitrogen, and carbon, has shown the largest saturation magnetization of any soft ferromagnet, 250 emu/g, and tunable magnetocrystalline anisotropy. Given this represents a significant increase in power transferred per cycle compared to legacy transformer core materials, we investigate three novel, industrially scalable routes for fabricating Minnealloy. The martensite phase content is investigated for each route. Vibrating sample magnetometry is used to investigate the change in saturation magnetization and coercivity with respect to the relative content of the desired phase and other iron, iron-nitride, and iron oxide phase impurities. The relationship between structure and magnetic properties of bulk α″-Fe16(C,N)2 is investigated using LDA, PBE, and PBEsol exchange-correlation functionals within the frameworks of Hubbard-corrected density functional theory (DFT+U).

36 MATERIALS SCIENCE↗

Aerothermoelastic Analysis of a NASP-Like Vertical Fin

Several aeroelastic stability analyses for a vertical fin similar to that of the National Aero-Space Plane are described. The objectives of the study were to design and obtain an experimental data base for a supersonic wind-tunnel model of the fin in order to examine the effects of thermal loading on the flutter characteristics. This paper describes the preliminary efforts to design the wind-tunnel model, including several of the geometric parameter variations that were analyzed. The dominant flutter mechanism involved a flap vibration mode and a fin bending mode. Variation of the thicknesses of flap and root flexures, used to attach the flap to the fin, and the fin to a support, significantly affected the flutter boundary. Uniform thermal loads, affecting only material properties, had little effect, as did the application of different uniform temperatures to each side of the fin. In contrast, the application of significant chord-wise thermal gradients induced stresses which reduced the flutter dynamic pressure by as much as 37 percent. For less extreme distributed loading, the low-aspect ratio fin was relatively unaffected.

Rodgers, John P.↗

Dissociation and Internal Excitation of Molecular Nitrogen Due to N + N2 Collisions Using Direct Molecular Simulation

In this work we present a molecular level study of N2+N collisions, focusing on excitation of internal energy modes and non-equilibrium dissociation. The computation technique used here is the direct molecular simulation (DMS) method and the molecular interactions have been modeled using an ab−initio potential energy surface (PES) developed at NASA's Ames Research Center. We carried out vibrational excitation calculations between 5000K and 30000K and found that the characteristic vibrational excitation time for the N + N2 process was an order of magnitude lower than that predicted by the Millikan and White correlation. It is observed that during vibrational excitation the high energy tail of the vibrational energy distribution gets over populated first and the lower energy levels get populated as the system evolves. It is found that the non-equilibrium dissociation rate coefficients for the N + N2 process are larger than those for the N2 + N2 process. This is attributed to the non-equilibrium vibrational energy distributions for the N + N2 process being less depleted than that for the N2 +N2 process. For an isothermal simulation we find that the probability of dissociation goes as 1/T(sub tr) for molecules with internal energy (epsilon(sub int)) less than approximately 9.9eV, while for molecules with epsilon (sub int) greater than 9.9eV the dissociation probability was weakly dependent on translational temperature of the system. We compared non-equilibrium dissociation rate coefficients and characteristic vibrational excitation times obtained by using the ab-initio PES developed at NASA's Ames Research Center to those obtained by using an ab-initio PES developed at the University of Minnesota. Good agreement was found between the macroscopic properties and molecular level description of the system obtained by using the two PESs.

Grover, Maninder S.↗

IDENTIFICATION OF POTENTIAL SUPERCONDUCTOR QUENCH PRECURSORS USING FREQUENCY DOMAIN FEATURE ANALYSIS

Superconducting magnets are important pieces of technology in the world of particle accelerators, allowing researchers to study atomic and subatomic phenomena, among other things. In some instances, superconductors can lose this non-resistive property in a phenomenon known as quenching, which can cause damage to the magnets. This potential danger prompts the introduction of systems to predict when a quench is imminent; one such implementation is through the use of acoustic sensors that detect vibrations within the magnet. Within these acoustic sensor signals, significantly above-noise disturbances (referred to as ”events”) can be identified. Our research applies the statistical framework of a permutation test to features calculated from the power spectral density (PSD) to distinguish between events far from the quench at the end of the signal to events at the start of the signal. We found that dividing the PSD into frequency bands produced a feature capable of distinguishing between events early in the signal and late in the signal leading up the quench, providing a promising starting place for future quench prediction systems.

Roehrig, Benjamin [Northern Illinois U.]↗

Developing Glassy Magnets from Simulated Composition of Martian Soil for Exploration Applications

The long-term exploration goals of NASA include developing human habitation on Mars and conducting scientific investigations on Mars and other planetary bodies. In situ resource processing is a key objective in this area. We focus on the possibility of making magnetic glasses in situ for potential applications development. The paper will focus on ongoing work at NASA Marshall Space Flight Center on making magnetic glass from Mars soil simulants and its characterization. Analysis of the glass morphology, strength, chemistry and resulting magnetic properties will provide a fundamental understanding of the synthesized material that can be used for potential applications development. in an effort to characterize the magnetic properties of the Mars glasses, a series of tests were performed at NASA MSFC. Preliminary tests indicated that the glasses were attracted to a magnet and also had a small amount of residual magnetism. They were opaque (almost black in color). As the first step, a sample of Mars 1 glass (approx.1 mm x 1 mm x 5 mm length) was machined, weighed and its hysteresis curve was measured using a Vibration Sample Magnetometer (VSM). Next, a small furnace was designed and built and the sample was baked in a graphite (reducing agent) crucible at 800 C in an Argon atmosphere for 3 hours in the presence of a uniform, transverse (transverse to the 5mm length of the sample) magnetic field of 0.37 Tesla. The treated sample showed reddening on the outside and showed substantially increased residual magnetism. This sample was again analyzed in the VSM. The data clearly showed that some chemical change occurred during the heat treatment (color change) and that both the glasses have useful magnetic properties. Although no orientation effects of the magnetic field were considered, the data showed the following: 1. Both glass samples are primarily soft magnets and display ferromagnetic behavior (hysteresis, saturation, etc.) 2. The treated glass has improved saturation magnetism (order of magnitude increase), retentivity (factor of 6 increase) and susceptibility (order of magnitude increase) compared to the untreated glass 3. The untreated sample has higher coercivity (approx.50% that of Nickel) than the treated sample 4. Both samples have similar energy density. Results from a systematic study to quantify the effects of processing conditions such as heat treatment, atmosphere, containerless processing (by electrostatic levitation), and applications of external magnetic fields of different strengths will be discussed. Efforts on optimizing the magnetic properties of the product and the feasibility of using it for a couple of specific magnetic applications such as heat generation using an ac field and for electro forming will also be covered. The latter is an in situ manufacturing technique being studied for in-space fabrication applications at MSFC.

Ramachandran, N.↗

Phonon gas model for thermal conductivity of dense, strongly interacting liquids

Developing predictive thermal property models for liquids based on microscopic principles has been elusive. The difficulty is that liquids have gas-like and solid-like attributes that are at odds when considering the frameworks of microscopic models: Models for gases are simple due to randomness and low density, whereas models for crystalline solids rely on symmetry and long-range order for easier calculation. The short-range order in liquids does, however, provide structure to neighboring molecules similar to amorphous solids, and there have been recent advances indicating that collective vibrational modes store heat in liquids. Models combining Debye approximations from solid-state physics and Frenkel’s theory of liquids can accurately predict the heat capacity of liquids. Phonon-like dispersions in liquids have also been widely observed in neutron scattering experiments. These developments motivate us to propose a model where high-frequency vibrational modes, which travel at the speed of sound and have a mean free path on the order of the average intermolecular distance, conduct heat in liquids. We use this liquid phonon gas model to calculate the thermal conductivity of liquids with varying intermolecular interaction energies from strongest to weakest—Coulomb, hydrogen-bonding, Keesom, and London dispersion energy. Generally, the model is more accurate as the intermolecular interaction energy and density of liquids increase. The calculated thermal conductivity of Coulombic-bound molten sodium nitrate and hydrogen-bonded water is within 1.46% and 2.98% of the experimentally measured values, respectively, across their entire temperature ranges. Further modal analysis of the velocity and the mean free path of collective vibrations could establish the liquid phonon gas model as an accurate model for weakly interacting liquids as well.

36 MATERIALS SCIENCE↗

The Trajectory of Additively Manufactured Titanium Alloys with Superior Mechanical Properties and Engineered Microstructures

Additive manufacturing (AM) plays a crucial role in the manufacturing and development of advanced materials including titanium alloys for engineering applications. During the last two decades, a great deal of effort has been devoted to print titanium parts with desired properties. However, due to presence of non-equilibrium/metastable phases, anisotropic microstructure, and various porosities in the printed titanium alloys, achieving an excellent combination of mechanical properties has been challenging. Here this review paper aims to provide a comprehensive overview of multiple post-process and in-process approaches to achieve enhanced strength-ductility combinations by microstructure engineering. Approaches such as addition of alloying elements/nucleants, multi-step post heat treatment, in-situ heat treatment, forced inter-pass cooling, in situ peening/rolling, hybridizing microstructure, high-intensity acoustic vibration, thermo-hydrogen refinement of microstructure, deliberately introducing lack of fusion defects with subsequent hot isostatic pressing are discussed in detail. Finally, we conclude by highlighting the challenges associated with each method and potential areas of improvement that can pave the way to develop reliable components with enhanced performance.

36 MATERIALS SCIENCE↗

Theory of thermal properties of magnetic materials with unknown entropy

Theoretical approaches to study thermal properties of magnetic materials typically require accurate models of magnetic interactions in order to define the entropy. Here we introduce a complementary approach for examining thermal properties in magnetic systems where an accepted model for such interactions does not exist. In place of a specific model for magnetic interactions, the approach integrates measurements of temperature dependent magnetization of the studied material into a first principles computational scheme. The approach calculates system pressure from thermally disordered microstates that properly incorporate vibrational and spin subsystems at each temperature as well as the coupling between these subsystems. We apply the approach to calculate phonon modes and to investigate the anomalously low thermal expansion of the classical Invar alloy, Fe 0.65 Ni 0.35 . Here, the calculated phonon dispersions for Invar are in excellent agreement with measured data. The Invar thermal expansion is shown to remain small between 50 K and room temperature, consistent with the experimentally observed low thermal expansion value in this same temperature range. This anomalously small thermal expansion is directly connected to a small positive contribution from lattice thermal disorder that is nearly canceled by a large negative magnetic disorder contribution. By contrast, calculations for bcc Fe show a much larger thermal expansion, consistent with experiment, which is dominated by a large contribution from lattice thermal disorder that is reduced only slightly by a small negative contribution from that of magnetism. These findings give insights into the unusual nature of magnetism and spin-lattice coupling in Invar and Fe. In addition, they give promising preliminary support to the presented new methodology as a complementary way to investigate thermal properties of magnetic materials. The success achieved on Invar and Fe motivates future testing of the approach on other magnetic materials.

36 MATERIALS SCIENCE↗

Recent Advances in Probing Electron Delocalization in Conjugated Molecules by Attached Infrared Reporter Groups for Energy Conversion and Storage

This review article reports an overview of the recent developments in the field of electron delocalization study in organic conjugated molecules by utilizing the vibration frequencies exhibited by the attached functional groups such as nitrile (–C≡N), alkyne (–C≡C–), or carbonyl (–C=O). A brief introduction to electron delocalization, methods for study, and their importance is given first, followed by the application of infrared spectroscopy in organic molecules. Details of molecules with various infrared reporter groups have been explained in respective subsections based on the functional groups. All the reported organic molecules have been structured and presented with the electron delocalization properties studied using an infrared reporter group. Finally, an outlook on this recently promising, exciting, and interesting field of probing electron delocalization using infrared reporter groups is provided.

25 ENERGY STORAGE↗

Multipole polaron roams the devil’s staircase

We report Electron–boson interaction (EBI) has an important role in the properties of materials. Electron–phonon interaction in good metals can give rise to superconductivity, where electrons flow without dissipation below a critical temperature. In ionic crystals such as organic semiconductors, the coupling of low-energy electrons (or holes) with the atomic vibrations can drive the formation of polarons — an electron dressed with a phonon cloud, with lower mobility and heavy effective mass. The same notion can be applied to strongly correlated electron systems. Electron–spin fluctuation coupling drives unconventional superconductivity in high-temperature cuprates, iron-based superconductors and heavy-fermion systems. Magnetic polarons can form around charged dopants in an otherwise antiferromagnetic background of a Mott insulator, while an electron–polaron is also possible, via electron–plasmon coupling, when a Kondo hole is introduced in a heavy-fermion material, similar to a plasmaron in doped graphene.

36 MATERIALS SCIENCE↗

Magnetic phase diagram mapping in Fe 1- x Rh x composition-spread thin films

We have fabricated high-quality polycrystalline Fe 1- x Rh x composition-spread thin films by cosputtering Fe and Rh, and investigated their structural and magnetic transformations as a systematic function of composition. With increasing Rh concentration, Fe 1-x Rh x thin film undergoes from an α' phase to a disordered γ phase and also shows a magnetic transition from a ferromagnetic phase to a paramagnetic phase. Vibrating-sample magnetometry and x-ray magnetic circular dichroism measurements show an antiferromagnetic-ferromagnetic transition in the range of 0.52 < x < 0.58 in the Fe 1- x Rh x composition gradient at room temperature. Based on our structural and magnetic property mapping, we construct a thin-film phase diagram of Fe 1- x Rh x . Compared to reported results in bulk alloys, the antiferromagnetic-ferromagnetic transition in the Fe 1- x Rh x thin films was found to occur at slightly higher Rh concentrations, while the boundary between the pure γ phase and the α'/ γ mixed phase region is shifted to the lower concentration Rh.

36 MATERIALS SCIENCE↗

Measuring Vibronic Coupling and Ultrafast Charge Delocalization on Nanocrystal Surfaces Using Ligand-Specific Vibrational Probes

The primary goal of this proposal was to measure and quantify how vibronic ligand-exciton interactions at the inorganic-organic interface of semiconductor nanocrystals (NCs) govern femtosecond non-radiative relaxation and charge delocalization mechanisms as a function of nanocrystal and ligand structures – including NC size, shape, and ligand identity. Molecular-scale chemical and physical properties and interactions of surface ligands dictate nanocrystal exciton dynamics on the femto-to-microsecond timescales. Improvements in synthesis, experimental, and theoretical characterizations have enhanced our understanding of NC photophysics. However, quantitative descriptions of complex ligand-exciton interactions at the NC surface have remained elusive, which limits elucidation of relaxation mechanisms that determine overall carrier transfer dynamics at the exciton-ligand interface. Thus, the central motivation for this proposal was to fill a significant knowledge gap for judicious selection of ligand-functionalized nanocrystals for targeted isolation and capture of charge carriers to drive selective organic photocatalytic transformations in NC photocatalysts and NC-assembled photonic materials. Our unique two-pronged experimental approach combining nanocrystal synthesis and ligand-specific nonlinear spectroscopy has resulted in (i) four peer-reviewed publications; (ii) 12+ invited and contributed posters and talks at national and international scientific meetings and seminars, (iii) two completed PhD theses, (iv) training of two postdoctoral researchers, three PhD students, and two undergraduate students, and (v) two manuscripts under preparation.

36 MATERIALS SCIENCE↗

Evaluation of the effect of vibration nonlinearity on convergence behavior of adaptive higher harmonic controllers

Effect of nonlinearity on convergence of the local linear and global linear adaptive controllers is evaluated. A nonlinear helicopter vibration model is selected for the evaluation which has sufficient nonlinearity, including multiple minimum, to assess the vibration reduction capability of the adaptive controllers. The adaptive control algorithms are based upon a linear transfer matrix assumption and the presence of nonlinearity has a significant effect on algorithm behavior. Simulation results are presented which demonstrate the importance of the caution property in the global linear controller. Caution is represented by a time varying rate weighting term in the local linear controller and this improves the algorithm convergence. Nonlinearity in some cases causes Kalman filter divergence. Two forms of the Kalman filter covariance equation are investigated.

Molusis, J. A.↗

Equivalent-Continuum Modeling With Application to Carbon Nanotubes

A method has been proposed for developing structure-property relationships of nano-structured materials. This method serves as a link between computational chemistry and solid mechanics by substituting discrete molecular structures with equivalent-continuum models. It has been shown that this substitution may be accomplished by equating the vibrational potential energy of a nano-structured material with the strain energy of representative truss and continuum models. As important examples with direct application to the development and characterization of single-walled carbon nanotubes and the design of nanotube-based devices, the modeling technique has been applied to determine the effective-continuum geometry and bending rigidity of a graphene sheet. A representative volume element of the chemical structure of graphene has been substituted with equivalent-truss and equivalent continuum models. As a result, an effective thickness of the continuum model has been determined. This effective thickness has been shown to be significantly larger than the interatomic spacing of graphite. The effective thickness has been shown to be significantly larger than the inter-planar spacing of graphite. The effective bending rigidity of the equivalent-continuum model of a graphene sheet was determined by equating the vibrational potential energy of the molecular model of a graphene sheet subjected to cylindrical bending with the strain energy of an equivalent continuum plate subjected to cylindrical bending.

Odegard, Gregory M.↗

Atmospheric Electron-induced X-Ray Spectrometer (AEXS) Instrument Development

Instrument Development: The membrane properties were investigated in detail due to its critical role. A series of experiments determined that our designed membranes have high electron transmission, yet are capable of isolating high vacuum, are able to withstand differential pressure in excess of one atmosphere, survive vibrational shocks of a magnitude to be expected during a planetary mission. Our initial work has been with a 10 keV source and a 200 nm thick Silicon Nitride (SiN) encapsulation membrane micro-fabricated within a Si support frame (1.5 mm x 1.5 mm window openings. Fig 2 compares the spectra taken with the 10 keV source with spectra taken within SEM. Introduction: This paper describes the progress in the development of the AEXS instrument in our laboratory at JPL. The AEXS is a novel miniature instrument[1-3] based on the excitation of characteristic X-Ray Fluorescence (XRF) and luminescence spectra using a focused electron beam, for non-destructive evaluation of surfaces of samples in planetary ambient atmosphere. In situ operation is obtained through the use of a thin electron transmissive membrane to isolate the vacuum within the AEXS electron source from the outside ambient atmosphere. The impinging electrons excite XRF spectra from the irradiated spots on samples in external atmosphere with high-to-medium (sub-mm to cm-scale) spatial resolution at Mars atmospheric pressure. The XRF spectra are analyzed using an energy-dispersive detector to determine surface elemental composition, or in the case of electron-induced luminescence to identify unusual formations on surface that cathodo-luminescence (CL). The AEXS system (Fig 1) consists of a high-energy (>10keV) electron gun encapsulated by the isolation membrane, an EDX detection and analyzer system to determine the elemental abundance, an optional CL detection system, and a high voltage power supply. The approach to demonstrating a proof of concept of the AEXS has been through 1) demonstrating the viability of micro-fabricated membranes, 2) assembling AEXS setups with increasingly integrated functional components, and 3) simulating the AEXS observational capabilities. This paper will focus on description of the development of the instrument.

Wilcox, J. Z.↗

Enhancements, Verification, and VMS Integration of VTOL Concept Vehicle Simulation Models

Advanced Rotorcraft Technology (ART) and the NASA Ames Aeromechanics branch have jointly developed FLIGHTLAB simulation models for Advanced Air Mobility (AAM) VTOL concept vehicles. The overarching purpose of the simulation model development is to establish a set of well defined reference vehicles for FLIGHTLAB users and the rotorcraft community. The ongoing research effort and enhancement of these AAM simulation models to fulfill the role of quality reference vehicles is this paper’s focus. The content of this paper expands on the established characteristics of these AAM models in three primary areas. First, enhancement of the lift+cruise and tiltwing models with elastic airframe properties is discussed. The process of setting up the elastic airframe model in FLIGHTLAB, as well as the impacts on flight characteristics are explained. The introduction of the elastic airframe modeling allows these models to be used in flight dynamics, loads, and vibration analysis of the configuration designs. Next, linear model generation from the enhanced simulation model is covered. Confirming the validity of the linearized models is of importance, as these linear models are utilized for flight control design and tuning for these experimental configurations. For the final focus, the progress towards implementation of these models into the NASA Ames Vertical Motion Simulator (VMS) is described. This task seeks to demonstrate the procedures of integrating a FLIGHTLAB flight simulation in the VMS environment, test fully integrated simulation with communication between flight dynamics, control, and propulsion models, and explore the essential aspects of simulation model integration in a full flight simulator environment. This includes I/O definition, initialization, trim, flying, etc. By expanding the capabilities of the AAM simulation models, they continue to develop as valuable and approachable modeling references.

VMS↗