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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.

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At least 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Assessing the source of error in the Thomas–Fermi–von Weizsäcker density functional

We investigate the source of error in the Thomas–Fermi–von Weizsäcker (TFW) density functional relative to Kohn–Sham density functional theory (DFT). In particular, through numerical studies on a range of materials, for a variety of crystal structures subject to strain and atomic displacements, we find that while the ground state electron density in TFW orbital-free DFT is close to the Kohn–Sham density, the corresponding energy deviates significantly from the Kohn–Sham value. Here, we show that these differences are a consequence of the poor representation of the linear response within the TFW approximation for the electronic kinetic energy, confirming conjectures in the literature. In so doing, we find that the energy computed from a non-self-consistent Kohn–Sham calculation using the TFW electronic ground state density is in very good agreement with that obtained from the fully self-consistent Kohn–Sham solution.

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

Comprehensive Electrical Control of Metamagnetic Transition of a Quasi-2D Antiferromagnet by In Situ Anisotropic Strain

Effective nonmagnetic control of the spin structure is at the forefront of the study for functional quantum materials. This study demonstrates that, by applying an anisotropic strain up to only 0.05%, the metamagnetic transition field of spin–orbit-coupled Mott insulator Sr 2 IrO 4 can be in situ modulated by almost 300%. Simultaneous measurements of resonant X-ray scattering and transport reveal that this drastic response originates from the complete strain-tuning of the transition between the spin-flop and spin-flip limits, and is always accompanied by large elastoconductance and magnetoconductance. This enables electrically controllable and electronically detectable metamagnetic switching, despite the antiferromagnetic insulating state. The obtained strain-magnetic field phase diagram reveals that C 4 -symmetry-breaking anisotropy is introduced by strain via pseudospin-lattice coupling, directly demonstrating the pseudo-Jahn–Teller effect of spin–orbit-coupled complex oxides. The extracted coupling strength is much weaker than the superexchange interactions, yet crucial for the spontaneous symmetry-breaking, affording the remarkably efficient strain-control.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Exploring the Relationship of Microstructure and Conductivity in Metal Halide Perovskites via Active Learning-Driven Automated Scanning Probe Microscopy

Electronic transport and hysteresis in metal halide perovskites (MHPs) are key to the applications in photovoltaics, light emitting devices, and light and chemical sensors. These phenomena are strongly affected by the materials microstructure including grain boundaries, ferroic domain walls, and secondary phase inclusions. Here, we demonstrate an active machine learning framework for “driving” an automated scanning probe microscope (SPM) to discover the microstructures responsible for specific aspects of transport behavior in MHPs. In our setup, the microscope can discover the microstructural elements that maximize the onset of conduction, hysteresis, or any other characteristic that can be derived from a set of current–voltage spectra. Furthermore, this approach opens new opportunities for exploring the origins of materials functionality in complex materials by SPM and can be integrated with other characterization techniques either before (prior knowledge) or after (identification of locations of interest for detail studies) functional probing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Scattering evidence of positional charge correlations in polyelectrolyte complexes

Polyelectrolyte complexation plays an important role in materials science and biology. The internal structure of the resultant polyelectrolyte complex (PEC) phase dictates properties such as physical state, response to external stimuli, and dynamics. Small-angle scattering experiments with X-rays and neutrons have revealed structural similarities between PECs and semidilute solutions of neutral polymers, where the total scattering function exhibits an Ornstein–Zernike form. In spite of consensus among different theoretical predictions, the existence of positional correlations between polyanion and polycation charges has not been confirmed experimentally. Here, we present small-angle neutron scattering profiles where the polycation scattering length density is matched to that of the solvent to extract positional correlations among anionic monomers. The polyanion scattering functions exhibit a peak at the inverse polymer screening radius of Coulomb interactions, q* ≈ 0.2 Å –1 . This peak, attributed to Coulomb repulsions between the fragments of polyanions and their attractions to polycations, is even more pronounced in the calculated charge scattering function that quantifies positional correlations of all polymer charges within the PEC. Screening of electrostatic interactions by adding salt leads to the gradual disappearance of this correlation peak, and the scattering functions regain an Ornstein–Zernike form. Experimental scattering results are consistent with those calculated from the random phase approximation, a scaling analysis, and molecular simulations.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Prediction of high strain polar phases in antiferroelectric PbZrO 3 from multiscale approach

PbZrO 3 is regarded as the first antiferroelectric and currently under intense reexamination. We propose a multiscale approach that combines classical and first principles density functional theory based simulations to explore polar phases in this material. Application of this approach to PbZrO 3 predicts three polar phases, none of which is the common $R3c$. The lowest energy polar phase - $Cc$ - is metastable at zero Kelvin but can be stabilized by application of electric field. Its structural and polarization response to the electric field is in good agreement with experimental data from the literature. The other two phases are $Ima2$ and $I4cm$ of orthorhombic and tetragonal symmetry, respectively, and predicted to stabilize at finite temperatures and under application of larger electric fields. These two phases exhibit very large strain which is of technological significance.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Helicity-dependent photocurrents in the chiral Weyl semimetal RhSi

Weyl semimetals are crystals in which electron bands cross at isolated points in momentum space. Associated with each crossing point (or Weyl node) is a topological invariant known as the Berry monopole charge. The circular photogalvanic effect (CPGE), whereby circular polarized light generates a helicity-dependent photocurrent, is a notable example of a macroscopic property that emerges directly from the topology of the Weyl semimetal band structure. Recently, it was predicted that the amplitude of the CPGE associated with optical transitions near a Weyl node is proportional to its monopole charge. In chiral Weyl systems, nodes of opposite charge are nondegenerate, opening a window of wavelengths where the CPGE resulting from uncompensated Berry charge can emerge. Here, we report measurements of CPGE in the chiral Weyl semimetal RhSi, revealing a CPGE response in an energy window that closes at 0.65 eV, in agreement with the predictions of density functional theory.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Heterogeneous field response of hierarchical polar laminates in relaxor ferroelectrics

Understanding the microscopic origin of the superior electromechanical response in relaxor ferroelectrics requires knowledge not only of the atomic-scale formation of polar nanodomains (PNDs) but also the rules governing the arrangements and stimulated response of PNDs over longer distances. Using x-ray coherent nanodiffraction, we show the staggered self-assembly of PNDs into unidirectional mesostructures that we refer to as polar laminates in the relaxor ferroelectric 0.68PbMg 1/3 Nb 2/3 O 3 -0.32PbTiO 3 (PMN-0.32PT). Here, we reveal the highly heterogeneous electric-field–driven responses of intra- and interlaminate PNDs and establish their correlation with the local strain and the nature of the PND walls. Our observations highlight the critical role of hierarchical lattice organizations on macroscopic material properties and provide guiding principles for the understanding and design of relaxors and a wide range of quantum and functional materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Fixed-Energy Response-Function Analysis with Multi-Efficiency (FRAM) Software, Version 6

Researchers at Los Alamos National Laboratory have developed FixedEnergy Response- Function Analysis with Multiple Efficiency (FRAM), a powerful software tool for gamma-ray spectrometry isotopic analysis. This tool leverages Los Alamos expertise in nuclear safeguards, radiation detection systems, and related analysis techniques. A household name in the non-destructive assay community for over two decades, FRAM determines a special nuclear material source's isotopic composition by analyzing gamma-ray spectra. Los Alamos researchers have released the latest version of FRAM that incorporates several updates to the 2013 major release of FRAM, Version 5.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1962

Important Research Problems in Missile and Spacecraft Structural Dynamics, 1961

An attempt is made to indicate the research studies which should be vigorously supported in order to provide necessary information for the solution of structural dynamic problems of missile and space vehicles. The problem areas are discussed in terms of the disciplines or functions required in their solution. Among the latter are: (1) interactions of the complete system and the environment, (2) criteria for design conditions and performance, (3) interactions of aerodynamic forces with flexible structures, (4) motion of liquids, (5) vibration, (6) impulsive loading and transient responses, (7) guidance and control, (8) testing, and (9) materials considerations. In addition, some correlation is provided for identifying the problems in terms of the environmental conditions in which they occur.

MISSILE↗
NASA NTRS1990

Probabilistic simulation of uncertainties in thermal structures

Development of probabilistic structural analysis methods for hot structures is a major activity at NASA-Lewis, and consists of five program elements: (1) probabilistic loads, (2) probabilistic finite element analysis, (3) probabilistic material behavior, (4) assessment of reliability and risk, and (5) probabilistic structural performance evaluation. Attention is given to quantification of the effects of uncertainties for several variables on High Pressure Fuel Turbopump blade temperature, pressure, and torque of the Space Shuttle Main Engine; the evaluation of the cumulative distribution function for various structural response variables based on assumed uncertainties in primitive structural variables; evaluation of the failure probability; reliability and risk-cost assessment; and an outline of an emerging approach for eventual hot structures certification. Collectively, the results demonstrate that the structural durability/reliability of hot structural components can be effectively evaluated in a formal probabilistic framework. In addition, the approach can be readily extended to computationally simulate certification of hot structures for aerospace environments.

Chamis, C. C.↗
NASA NTRS1994

Simultaneous adsorption of CO2 and H2O under Mars-like conditions and application to the evolution of the Martian climate

The Martian regolith is the most substantial volatile reservoir on the planet; it holds CO2 as adsorbate, and can exchange that CO2 with the atmosphere-cap system over timescales of 10(exp 5) to 10(exp 6) years. The climatic response to insolation changes caused by obliquity and eccentricity variations depends in part on the total reservoir of adsorbed CO2. Previous estimates of the adsorbate inventory have been made by measuring the adsorptive behavior of one or more Mars-analyog materials, and deriving an empirical equation that described that adsorption as a function of the partial pressure of CO2 and the temperature of the regolith. The current CO2 inventory is that which satisfies adsorptive equilibrium, observed atmospheric pressure, and no permanent CO2 caps. There is laboratory evidence that H2O poisons the CO2 adsorptive capacity of most materials. No consideration of CO2 - H2O co-adsorption was given in previous estimates of the Martian CO2 inventory, although H2O is present in the vapor phase, and so as adsorbate, throughout the regolith.

Zent, Aaron P.↗
DOE OSTI2020

A new perspective on lone pair dynamics in halide perovskites

Halide perovskites form the foundation of an emerging class of materials for broad application in renewable and sustainable applications, including photocatalysis and solar energy harvesting. These materials exhibit beneficial photophysical properties, including bandgaps suitable for solar energy harvesting and efficient charge screening that underlies efficient charge carrier separation and resistance to defects. For organic–inorganic hybrid perovskites, these benefits are thought to arise, in part, from dipolar molecular cations that can reorient in response to charged particles and defects. In this work, we provide a similar perspective for inorganic metal halide perovskites, which do not contain molecular species with permanent dipoles. We discuss how lone pair electrons lead to dipolar ions that exhibit dynamics in analogy with traditional molecular plastic crystals and hybrid perovskites. We argue that further understanding these electronic plastic crystal motions with first principles simulations and synchrotron scattering can help create a basic understanding of photophysical properties of metal halide perovskites and inform the design of advanced functional materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2012

Phase Function Determination in Support of Orbital Debris Size Estimation

To recover the size of a space debris object from photometric measurements, it is necessary to determine its albedo and basic shape: if the albedo is known, the reflective area can be calculated; and if the shape is known, the shape and area taken together can be used to estimate a characteristic dimension. Albedo is typically determined by inferring the object s material type from filter photometry or spectroscopy and is not the subject of the present study. Object shape, on the other hand, can be revealed from a time-history of the object s brightness response. The most data-rich presentation is a continuous light-curve that records the object s brightness for an entire sensor pass, which could last for tens of minutes to several hours: from this one can see both short-term periodic behavior as well as brightness variations with phase angle. Light-curve interpretation, however, is more art than science and does not lend itself easily to automation; and the collection method, which requires single-object telescope dedication for long periods of time, is not well suited to debris survey conditions. So one is led to investigate how easily an object s brightness phase function, which can be constructed from the more survey-friendly point photometry, can be used to recover object shape. Such a recovery is usually attempted by comparing a phase-function curve constructed from an object s empirical brightness measurements to analytically-derived curves for basic shapes or shape combinations. There are two ways to accomplish this: a simple averaged brightness-versus phase curve assembled from the empirical data, or a more elaborate approach in which one is essentially calculating a brightness PDF for each phase angle bin (a technique explored in unpublished AFRL/RV research and in Ojakangas 2011); in each case the empirical curve is compared to analytical results for shapes of interest. The latter technique promises more discrimination power but requires more data; the former can be assembled in its essentials from fewer measurements but will be less definitive in its assignments. The goal of the present study is to evaluate both techniques under debris survey conditions to determine their relative performance and, additionally, to learn precisely how a survey should be conducted in order to maximize their performance. Because the distendedness of objects has more of an effect than their precise shape in calculating a characteristic dimension, one is interested in the techniques discrimination ability to distinguish between an elongated rectangular prism and a short rectangular prism or cube, or an elongated cylinder from a squat cylinder or sphere. Sensitivity studies using simulated data will be conducted to determine discrimination power for both techniques as a function of amount of data collected and range (and specific region) of phase angles sampled. Empirical GEODSS photometry data for distended objects (dead payloads with solar panels, rocket bodies) and compact objects (cubesats, calibration spheres, squat payloads) will also be used to test this discrimination ability. The result will be a recommended technique and data collection paradigm for debris surveys in order to maximize this type of discrimination.

Hejduk, M. D.↗
DOE OSTI2025

Electrically‐Driven Metal‐Insulator Transitions Emerging from Localizing Current Density and Temperature

Negative differential resistance (NDR) is a key electronic response enabling two‐terminal artificial neurons that can be achieved through different physical phenomena, including phase‐homogeneous current density and temperature (electro‐thermal) localizations and spatially‐localized metal‐insulator phase transitions (MITs). These two effects have been observed to occur sequentially in select electrically‐biased transition metal oxides. However, it is unknown why and under what conditions localizing behaviors precede MITs, particularly as a function of device length scale. To this end, the interplay between phase‐homogeneous electro‐thermal localizations and MITs is investigated in a 3D multiphysics simulation of a lateral thin film device, using the material properties of the prototype MIT material VO 2 . These findings demonstrate that the MIT is nucleated through dynamically localizing current density and temperature. A critical device width (≈0.7 µm in this study) is identified, below which both the electrically‐induced electro‐thermal and phase inhomogeneities cease to appear. It is demonstrated that the formation of spatial inhomogeneities directly relates to device dimensions, and demonstrate the decoupling of NDR from the MIT through device scaling relationships. These results provide insight into the material phenomena underlying the material's electrical responses, clarifying conditions under which spatial inhomogeneities form in electrically‐biased MIT materials.

artificial neuron↗
DOE OSTI2021

Validity of Machine Learning in the Quantitative Analysis of Complex Scanning Near-Field Optical Microscopy Signals Using Simulated Data

Scattering-type scanning near-field optical microscope (s-SNOM) is a modern technique for subdiffractional optical imaging and spectroscopy. Over the past two decades, tremendous efforts have been devoted to modeling complex tip-sample interactions in s-SNOM, aimed at understanding the electrodynamics of materials at the nanoscale. However, due to complexities in analytical methods and the limited computation power for fully numerical simulations, compromises must be made to facilitate the modeling of tip-sample interaction, such as using quasistatic approximation or unrealistic tip geometries. Here, we apply a variety of widely utilized machine-learning methods, including k nearest neighbor and feedforward neural network etc. to study the phase-resolved spectroscopic near-field response. With only a small set of training data, which is simulated using the finite-dipole model, we demonstrate that the relation between the experimental near-field signal and sample optical constant can be one to one mapped without the need for tip modeling: for a given material with a moderate dielectric function, its complex near-field spectrum can be accurately determined within the mid-IR spectral range, and vice versa. Our preliminary study sets the stage for future exploration using real experimental data. Our method is beneficial for processing the increasing amount of data accumulated across many research groups and especially useful for user facilities such as synchrotron-based national laboratories where a large amount of data is generated on a daily basis.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Influence of oxygen vacancies on the domain wall stability in BiFeO 3

Oxygen vacancy is the most common type of point defects in functional oxides, and it is known to have profound influence on their properties. This is particularly true for ferroelectric oxides since their interaction with ferroelectric polarization often dictates the ferroelectric responses. Here, we study the influence of the concentration of oxygen vacancies on the stability of ferroelectric domain walls (DWs) in BiFeO 3 , a material with a relatively narrow bandgap among all perovskite oxides, which enables strong interactions among electronic charge carriers, oxygen vacancies, and ferroelectric domains. It is found that the electronic charge carriers in the absence of oxygen vacancies have essentially no influence on the spatial polarization distribution of the DWs due to their low concentrations. Upon increasing the concentration of oxygen vacancies, charge-neutral DWs with an originally symmetric polarization distribution symmetric around the center of the wall can develop a strong asymmetry of the polarization field, which is mediated by the electrostatic interaction between polarization and electrons from the ionization of oxygen vacancies. Strongly charged head-to-head DWs that are unstable without oxygen vacancies can be energetically stabilized in the off-stoichiometric BiFeO 3–δ with δ ~ 0.02 where ionization of oxygen vacancies provides sufficient free electrons to compensate the bound charge at the wall. Our results delineate the electrostatic coupling of the ionic defects and the associated free electronic charge carriers with the bound charge in the vicinity of neutral and charged DWs in perovskite ferroelectrics.

36 MATERIALS SCIENCE↗
NASA NTRS1980

Further analysis of the IRIS iron isotope experiment

The IRIS Fe isotope experiment was extended to atomic charges of Z = 19, with isotopic distributions for 500 events ranging from 18 to 28. Normalization of the detector response functions at Fe-56 produced a single well resolved peak at Sc-45, establishing the resolution and mass scale of the device over the entire charge region. The abundance distributions for the predominantly primary isotopes Ca-40, Fe-54, Fe-56, Ni-58, and Ni-60 do not indicate a large admixture of material with distinctly nonsolar abundances.

Tarle, G.↗