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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 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Tracking dissociation pathways of nitrobenzene via mega-electron-volt ultrafast electron diffraction

As the simplest nitroaromatic compound, nitrobenzene is an interesting model system to explore the rich photochemistry of nitroaromatic compounds. Previous investigations of nitrobenzene's photochemical dynamics have probed structural and electronic properties. These investigations paint, at times, a convoluted and sometimes contradictory description of the photochemical landscape. Here, we investigate the ultrafast dynamics of nitrobenzene triggered by photoexcitation at 267 nm for the first time using a structural probe with femtosecond time resolution. Our probe complements previous measurements of nitrobenzene's electronic structure evolution and aids in determining the photochemical dynamics with less ambiguity. We employ megaelectronvolt ultrafast electron diffraction to follow nitrobenzene's structural evolution within the first 5 ps after photoexcitation. We observe ground state recovery within 160 ± 60 fs through nonadiabatic dynamics. Based on comparisons of the experimental signal with molecular dynamics simulations, we exclude a significant population of the triplet manifold. Furthermore, we do not observe fragmentation of nitrobenzene within the investigated time window, which indicates that previously observed photofragmentation reactions take place in the vibrationally 'hot' ground state on timescales considerably beyond 5 ps.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1993

Electromagnetic field strength prediction in an urban environment: A useful tool for the planning of LMSS

A model for the prediction of the electromagnetic field strength in an urban environment is presented. The ray model, that is based on the Uniform Theory of Diffraction (UTD), includes effects of the non-perfect conductivity of the obstacles and their surface roughness. The urban environment is transformed into a list of standardized obstacles that have various shapes and material properties. The model is capable of accurately predicting the field strength in the urban environment by calculating different types of wave contributions such as reflected, edge and corner diffracted waves, and combinations thereof. Also, antenna weight functions are introduced to simulate the spatial filtering by the mobile antenna. Communication channel parameters such as signal fading, time delay profiles, Doppler shifts and delay-Doppler spectra can be derived from the ray-tracing procedure using post-processing routines. The model has been tested against results from scaled measurements at 50 GHz and proves to be accurate.

Vandooren, G. A. J.↗
DOE OSTI2022

Measurement-driven, model-based estimation of residual stress and its effects on fatigue crack growth. Part 1: Validation of an eigenstrain model

The objective of this paper is to validate a measurement-driven, model-based approach to estimate residual stress (RS) in samples machined from quenched aluminum stock. Model input is derived from measurement of RS in the parent stock. Validation is performed for prismatic T-sections removed from bars at different locations. We find RS predicted agrees with RS measured, by contour and neutron diffraction methods, with root-mean-square model-measurement difference of 22 MPa. Follow-on work (in Part 2) applies the RS estimation to samples representative of aircraft structures and examines the effects of RS on fatigue crack growth in the RS-bearing samples.

36 MATERIALS SCIENCE↗
DOE OSTI2018

A quantitative and spatially resolved analysis of the performance-bottleneck in high efficiency, planar hybrid perovskite solar cells

Hybrid perovskites represent a potential paradigm shift for the creation of low-cost solar cells. Current power conversion efficiencies (PCEs) exceed 22%. However, despite this, record PCEs are still far from their theoretical Shockley–Queisser limit of 31%. To increase these PCE values, there is a pressing need to understand, quantify and microscopically model charge recombination processes in full working devices. Here, we present a complete microscopic account of charge recombination processes in high efficiency (18–19% PCE) hybrid perovskite (mixed cation and methylammonium lead iodide) solar cells. We employ diffraction-limited optical measurements along with relevant kinetic modeling to establish, for the first time, local photoluminescence quantum yields, trap densities, trapping efficiencies, charge extraction efficiencies, quasi-Fermi-level splitting, and effective PCE estimates. Correlations between these spatially resolved parameters, in turn, allow us to conclude that intrinsic electron traps in the perovskite active layers limit the performance of these state-of-the-art hybrid perovskite solar cells.

14 SOLAR ENERGY↗
DOE OSTI2018

Continuum of quantum fluctuations in a three-dimensional S=1 Heisenberg magnet

Conventional crystalline magnets are characterized by symmetry breaking and normal modes of excitation called magnons, with quantized angular momentum $\hbar$. Neutron scattering correspondingly features extra magnetic Bragg diffraction at low temperatures and dispersive inelastic scattering associated with single magnon creation and annihilation. Exceptions are anticipated in so-called quantum spin liquids, as exemplified by the one-dimensional spin-1/2 chain, which has no magnetic order and where magnons accordingly fractionalize into spinons with angular momentum $\hbar$/2. This is spectacularly revealed by a continuum of inelastic neutron scattering associated with two-spinon processes. Here, we report evidence for these key features of a quantum spin liquid in the three-dimensional antiferromagnet NaCaNi 2 F 7 . We show that despite the complication of random Na 1+ –Ca 2+ charge disorder, NaCaNi 2 F 7 is an almost ideal realization of the spin-1 antiferromagnetic Heisenberg model on a pyrochlore lattice. Magnetic Bragg diffraction is absent and 90% of the neutron spectral weight forms a continuum of magnetic scattering with low-energy pinch points, indicating NaCaNi 2 F 7 is in a Coulomb-like phase. Our results demonstrate that disorder can act to freeze only the lowest-energy magnetic degrees of freedom; at higher energies, a magnetic excitation continuum characteristic of fractionalized excitations persists.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Using a machine learning approach to determine the space group of a structure from the atomic pair distribution function

Here a method is presented for predicting the space group of a structure given a calculated or measured atomic pair distribution function (PDF) from that structure. The method utilizes machine learning models trained on more than 100 000 PDFs calculated from structures in the 45 most heavily represented space groups. In particular, a convolutional neural network (CNN) model is presented which yields a promising result in that it correctly identifies the space group among the top-6 estimates 91.9% of the time. The CNN model also successfully identifies space groups for 12 out of 15 experimental PDFs. Interesting aspects of the failed estimates are discussed, which indicate that the CNN is failing in similar ways as conventional indexing algorithms applied to conventional powder diffraction data. This preliminary success of the CNN model shows the possibility of model-independent assessment of PDF data on a wide class of materials.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2019

Modelling a Transition-Edge Sensor X-Ray Microcalorimeter Linear Array for Compton Profile Measurements and Energy Dispersive Diffraction

Transition-edge sensors (TES) are a type of superconducting detector that offers high energy resolution based on their sharp resistance-temperature feature in the superconducting-to-normal transition. TES X-ray microcalorimeters have typically been designed and used for spectroscopic applications. In this work, we present a design optimization for a TES X-ray microcalorimeter array for high-energy scattering and diffraction measurements. Specifically, Compton scattering provides information about the electron momentum distribution, while energy dispersive diffraction provides structural information about dense engineering materials. Compton scattering and energy dispersive diffraction experiments must be conducted in the very hard X-ray regime (~100 keV), demanding a high X-ray stopping power in the detector; therefore, an absorber with a large heat capacity is needed in conjunction with the TES. In addition, both applications would benefit from an array composed of parallel strips. We propose a design for a TES X-ray microcalorimeter optimized for such applications. In particular, we model the longitudinal position dependence due to the finite thermal diffusion time in the absorber.

47 OTHER INSTRUMENTATION↗
DOE OSTI2013

White dwarfs as the maximal soft x-ray scatterers

In this paper, we explore the effect of density on the structure formation and the electromagnetic wave (EMw) elastic scattering on quantum plasmas, using the generalized quantum hydrodynamic model valid for a wide range of the plasma density and relativistic degeneracy. It is found that the electron quantum diffraction effect caused by the Bohm potential has a fundamental effect on the ion correlations in a degenerate electron fluid and crystallization in quantum plasmas in the solid-density regime and beyond. The ion correlations and structure formation are shown to be fundamentally affected by the plasma density and the relativistic degeneracy parameters. Moreover, distinct behavior is shown to exist between the non-relativistic and relativistic matter density regimes, regarding the normalized EMw elastic scattering cross-sections. It is theoretically discovered that the maximal Thomson scattering coincides with the average density of a typical white dwarf corresponding to the soft X-ray wavelength regime. Current research can be very useful in plasma optical diagnostic methods for a wide range of electron number-density from warm dense matter and inertial confinement fusion to the astrophysical compact objects.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2017

Merging single-shot XFEL diffraction data from inorganic nanoparticles: a new approach to size and orientation determination

X-ray free-electron lasers (XFELs) provide new opportunities for structure determination of biomolecules, viruses and nanomaterials. With unprecedented peak brilliance and ultra-short pulse duration, XFELs can tolerate higher X-ray doses by exploiting the femtosecond-scale exposure time, and can thus go beyond the resolution limits achieved with conventional X-ray diffraction imaging techniques. Using XFELs, it is possible to collect scattering information from single particles at high resolution, however particle heterogeneity and unknown orientations complicate data merging in three-dimensional space. Using the Linac Coherent Light Source (LCLS), synthetic inorganic nanocrystals with a core–shell architecture were used as a model system for proof-of-principle coherent diffractive single-particle imaging experiments. To deal with the heterogeneity of the core–shell particles, new computational methods have been developed to extract the particle size and orientation from the scattering data to assist data merging. The size distribution agrees with that obtained by electron microscopy and the merged data support a model with a core–shell architecture.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Examining Infrasound Propagation at High Spatial Resolution Using a Nodal Seismic Array

Infrasound—acoustic waves in the atmosphere below 20 Hz—is a useful monitoring tool. Topography and atmospheric structure strongly control infrasound propagation, and at common source–receiver distances neither of these effects can be ignored when quantitative source constraints are sought. Detailed spatial measurements of the infrasound wavefield would inform propagation models and improve source estimates. However, the “large-N” deployment strategy now well-known in seismology has not yet been realized for infrasound studies. Here, we use the 900-node seismic array from the 2014 Imaging Magma Under St. Helens (iMUSH) experiment as a proxy for a large-N infrasound network, by leveraging acoustic–seismic coupled arrivals. The active-source component of iMUSH consisted of 23 shallowly buried explosions around Mount Saint Helens volcano; these explosions produced epicentral infrasound recorded on the nodes. We find that the bulk presence of ground-coupled infrasound on the nodes is controlled by wind noise and source–receiver distance, with observed arrivals for eight explosions. Explosions with the most extensive coupling produce complex spatial waveform patterns across the array. These patterns are related to both topographic and atmospheric propagation effects, as well as spatially variable site (coupling) effects. We compare our observations to simple topographic diffraction and high-resolution wind advection models, and full-wave numerical simulations. We find strong spatial correlations between (a) coupled arrival strength and modeled topographic obstruction and (b) coupled arrival time and along-path winds. Our seismoacoustic analyses and results are applicable to other existing and future nodal seismic data sets and can expand the utility of such deployments.

58 GEOSCIENCES↗
NASA NTRS1993

Propagation model for the Land Mobile Satellite channel in urban environments

This paper presents the major characteristics of a simulation package capable of performing a complete narrow and wideband analysis of the mobile satellite communication channel in urban environments for any given orbital configuration. The wavelength-to-average urban geometrical dimension ratio has required the use of the Geometrical Theory of Diffraction (GTD). For the RF frequency range, the model has been designed to be (1 up to 60 GHz) extended to include effects of non-perfect conductivity and surface roughness. Taking advantage of the inherent capabilities of such a high frequency method, we are able to provide a complete description of the electromagnetic field at the mobile terminal. Using the information made available at the ray-tracer and GTD solver outputs, the Land Mobile Satellite (LMS) urban model can also give a detailed description of the communication channel in terms of power delay profiles, Doppler spectra, channel scattering functions, and so forth. Statistical data, e.g. cumulative distribution functions, level crossing rates or distributions of fades are also provided. The user can access the simulation tool through a Design-CAD user-friendly interface by means of which she can effectively design her own urban layout and run consequently all the envisaged routines. The software is optimized in its execution time so that numerous runs can be achieved in a considerably short time.

Sforza, M.↗
DOE OSTI2023

A mesoscale crystal plasticity model to predict room-temperature deformation and martensitic transformation of high-strength Quenching and Partitioning (Q&P) Steels and validation with synchrotron X-ray diffraction

Renowned for the superior mechanical properties and adeptness at cold-forming, Quenching and Partitioning (QP) steels have gained prominence as a promising candidate material in fabricating safety-critical components in various industries. The pertinent research on QP steels focus on the martensitic transformation of the Retained Austenite (RA) phase during cold-forming, a crucial mechanism that substantially influences the overall strength and ductility of QP steels. The austenite stability and transformation rate heavily rely on the local strain path and the initial microstructure, which is challenging for analytical prediction. In this paper, a mesoscale model is developed to capture the deformation and transformation kinetics of QP steels inside the microstructure. The model integrates the detailed explicit microstructure, acquired from characterization experiments, into a high-resolution finite element (FE) mesh. It distinctly model the deformation and interaction between the various phases and the effect on the transformation of RA. The model is validated with high energy X-ray diffraction (HEXRD) data, and shows excellent capability in predicting the asymmetric stress-strain behavior under uniaxial tension and compression, as well as the martensitic transformation rate. The model is used to investigate the strain and load partitioning effect of surrounding matrix to the transformation of RA, offering insights into the complex behavior of QP980 and facilitates further material development.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Monte Carlo modeling of recrystallization processes in α-uranium

In this study, starting with electron backscattered diffraction (EBSD) data obtained from a warm clock-rolled α-uranium deformation microstructure, a Potts Monte Carlo model was used to simulate static site-saturated recrystallization while testing a number of different conditions for the assignment of recrystallized nuclei within the microstructure. The simulations support observations that recrystallized nuclei within α-uranium form preferentially on non-twin high-angle grain boundary sites at 450 °C, and demonstrate that the most likely nucleation sites on these boundaries can be identified by the surrounding degree of Kernel Average Misorientation (KAM), which may be considered as a proxy for the local geometrically necessary dislocation (GND) density.

36 MATERIALS SCIENCE↗
DOE OSTI2013

AutoDrug: fully automated macromolecular crystallography workflows for fragment-based drug discovery

New software has been developed for automating the experimental and data-processing stages of fragment-based drug discovery at a macromolecular crystallography beamline. A new workflow-automation framework orchestrates beamline-control and data-analysis software while organizing results from multiple samples. AutoDrug is software based upon the scientific workflow paradigm that integrates the Stanford Synchrotron Radiation Lightsource macromolecular crystallography beamlines and third-party processing software to automate the crystallography steps of the fragment-based drug-discovery process. AutoDrug screens a cassette of fragment-soaked crystals, selects crystals for data collection based on screening results and user-specified criteria and determines optimal data-collection strategies. It then collects and processes diffraction data, performs molecular replacement using provided models and detects electron density that is likely to arise from bound fragments. All processes are fully automated, i.e. are performed without user interaction or supervision. Samples can be screened in groups corresponding to particular proteins, crystal forms and/or soaking conditions. A single AutoDrug run is only limited by the capacity of the sample-storage dewar at the beamline: currently 288 samples. AutoDrug was developed in conjunction with RestFlow, a new scientific workflow-automation framework. RestFlow simplifies the design of AutoDrug by managing the flow of data and the organization of results and by orchestrating the execution of computational pipeline steps. It also simplifies the execution and interaction of third-party programs and the beamline-control system. Modeling AutoDrug as a scientific workflow enables multiple variants that meet the requirements of different user groups to be developed and supported. A workflow tailored to mimic the crystallography stages comprising the drug-discovery pipeline of CoCrystal Discovery Inc. has been deployed and successfully demonstrated. This workflow was run once on the same 96 samples that the group had examined manually and the workflow cycled successfully through all of the samples, collected data from the same samples that were selected manually and located the same peaks of unmodeled density in the resulting difference Fourier maps.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Crystal structure of the $τ_{11}$ Al 4 Fe 1.7 Si phase from neutron diffraction and ab initio calculations

The intermetallic τ 11 Al 4 Fe 1.7 Si phase is of interest for high-temperature structural application due to its combination of low density and high strength. We determine the crystal structure of the τ 11 phase through a combination of powder neutron diffraction and density functional theory calculations. Using Pawley and Rietveld refinements of the neutron diffraction data provides an initial crystal structure model. Since Al and Si have nearly identical neutron scattering lengths, we use density-functional calculations to determine their preferred site occupations. The τ 11 phase exhibits a hexagonal crystal structure with space group P6 3 /mmc and lattice parameters of a = 7.478 Å and c = 7.472 Å. The structure comprises five Wyckoff positions; Al occupies the 6h and 12k sites, Fe the 2a and 6h sites, and Si the 2a sites. Here we observe site disorder and partial occupancies on all sites with a large fraction of 80% Fe vacancies on the 2d sites, indicating an entropic stabilization of the τ 11 phase at high temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2020

In Situ High-Temperature Synchrotron Diffraction Studies of (Fe,Cr,Al) 3 O 4 Spinels

The modeling of a loss-of-coolant-accident scenario involving nuclear fuels with FeCrAl cladding materials in consideration to replace a Zircaloy requires knowledge of the thermodynamics of oxidized structures. At temperatures higher than 1500 degrees C, oxidation of FeCrAl alloys forms (Fe,Cr,Al) 3 O 4 spinels. In situ high-energy X-ray diffraction in a conical nozzle levitator installed at beamline 6-ID-D of the APS was used to study the structural evolution of the oxides as a function of the temperature. Single-phase (spinel) and multiphase (spinel-corundum-FeAlO 3 ) regions are mapped as a function of the temperature for three different compositions of FeCrAl oxidation products. The thermal expansion coefficients and cation distribution in the spinel structure have been refined. The temperature at which complete melting of the fuel cladding is expected has been determined by the liquidus temperatures of the oxidized products to be between 1657 and 1834 degrees C in a 20% O 2 /Ar atmosphere using the cooling trace method. The liquidus temperature increases with increasing Al and Cr content in the spinel phase.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Emergence of long-range order in sheets of magnetic dimers

Quantum spins placed on the corners of a square lattice can dimerize and form singlets, which then can be transformed into a magnetic state as the interactions between dimers increase beyond threshold. This is a strictly 2D transition in theory, but real-world materials often need the third dimension to stabilize long-range order. We use high pressures to convert sheets of Cu2+ spin 1/2 dimers from local singlets to global antiferromagnet in the model system SrCu2(BO3)2. Single-crystal neutron diffraction measurements at pressures above 5 GPa provide a direct signature of the antiferromagnetic ordered state, whereas high-resolution neutron powder and X-ray diffraction at commensurate pressures reveal a tilting of the Cu spins out of the plane with a critical exponent characteristic of 3D transitions. The addition of anisotropic, interplane, spin–orbit terms in the venerable Shastry–Sutherland Hamiltonian accounts for the influence of the third dimension.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗