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At least 1,693 records · Page 94
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Between Harmonic Crystal and Glass: Solids with Dimpled Potential-Energy Surfaces Having Multiple Local Energy Minima

Solids with dimpled potential-energy surfaces are ubiquitous in nature and, typically, exhibit structural (elastic or phonon) instabilities. Dimpled potentials are not harmonic; thus, the conventional quasiharmonic approximation at finite temperatures fails to describe anharmonic vibrations in such solids. At sufficiently high temperatures, their crystal structure is stabilized by entropy; in this phase, a diffraction pattern of a periodic crystal is combined with vibrational properties of a phonon glass. As temperature is lowered, the solid undergoes a symmetry-breaking transition and transforms into a lower-symmetry phase with lower lattice entropy. Here, we identify specific features in the potential-energy surface that lead to such polymorphic behavior; we establish reliable estimates for the relative energies and temperatures associated with the anharmonic vibrations and the solid–solid symmetry-breaking phase transitions. We show that computational phonon methods can be applied to address anharmonic vibrations in a polymorphic solid at fixed temperature. To illustrate the ubiquity of this class of materials, we present a range of examples (elemental metals, a shape-memory alloy, and a layered charge-density-wave system); we show that our theoretical predictions compare well with known experimental data.

36 MATERIALS SCIENCE↗
NASA NTRS1995

Emission line signatures of anisotropic turbulence in accretion disks

We investigate observable effects of anisotropic turbulence on the velocity profiles and eclipse behavior of emission lines from accretion disks. Turbulence expands the local line broadening profile, enhancing the surface brightness of saturated emission lines. Anisotropic turbulence produces anisotropic emission in such lines. The effects become observable when the turbulence exceeds the thermal velocity. Each term in the velocity-velocity correlation matrix produces a distinctive azimuthal pattern of enhanced emission-line surface brightness on the face of the accretion disk. These patterns express themselves as changes in the observable shapes of the disk's emission lines. The best place to look for turbulence effects is in saturated emission lines of heavy elements such as Ca, Mg, and Fe, which have a smaller thermal velocity at a given sound speed and at moderate inclination (60-70 degrees), since the Keplerian shear broadening dominates at higher inclinations.

Horne, Keith↗
DOE OSTI2024

Comparison of Gas Phase Fragmentation Behaviors of Nuclear Fuel Cycle Ligands in Lanthanide and Americium Metal Ligand Nitrate Clusters

Introduction (120 words): Transport of metal ions across the aqueous-organic phase boundary is an essential step in a hydrometallurgical nuclear fuel reprocessing strategy. The study of transport agents for nuclear fuel elements is imperative to guide the design of ligands that boost the separation efficiency of the recovery process from fission products. However, limited studies have been made on the chemistry of these transport agents when complexing with transuranic elements in gas-phase where all surrounding factors are essentially excluded. This work investigates the reagent ligand complexations to transuranic and other metals and their dissociations in the gas phase. Comparisons are made between 4f and 5f elements and between ligands. Methods (120 words): (N,N-diisobutylcarbamoylmethyl)phenyloctylphosphine oxide (CMPO) and N,N,N',N'-tetraoctyldiglycolamide (TODGA) have been selected to complex with metal nitrates. The actinide americium and lanthanides neodymium, samarium, and europium were investigated as part of this work. The lanthanides were selected to act as size and electron configuration analogues of the minor actinides. Metal complexes with two ligands and two nitrates ([M(NO3)2(CMPO)2]+, for example) are studied in Bruker micrOTOF-Q II mass spectrometer equipped with collision-induced dissociation capability. The comparisons of the mass spectra are made in groups of homogenous ligands and mixed TODGA-CMPO ligands clusters. Comparisons are also made based on the complexed metals (Am and lanthanides). Preliminary data (300 words): Collision-induced dissociation mass spectrometry data are collected on two ligands complexed with metal nitrates where the two ligands are homogenous, with (CMPO)2 or (TODGA)2, or heterogeneous, with (TODGA)(CMPO). Several fragmentation patterns are observed among complexes with the CMPO ligand whereas the TODGA ligand commonly dissociates intact from the complex. Most of the metal complexes exhibit similar fragmentation patterns, but there are a few notable deviations in fragmentation patterns between the Am and Ln-bearing complexes. For the [M(CMPO)2(NO3)2]+ complexes, the initial loss of nitrate in the form of nitric acid is observed in all four complexes. However, [Am(CMPO)2(NO3)2]+ exhibits an additional fragmentation not found in the lanthanide complexes. Also, a significantly different ratio of the second nitric acid loss is found in the Am complex. These deviations may indicate the different interaction behaviors between actinides and lanthanides. The [M(TODGA)2(NO3)2]+ complexes exhibit the fragmentation as the loss of one TODGA ligand as an intact form and the loss of nitrate as nitric acid. The Am complex exhibits an additional fragmentation after losing the TOGDA ligand, which is not observed among the Ln complexes. The heterogeneous [M(TODGA)(CMPO)(NO3)2]+ complexes exhibit both similarities and differences between the Am and Ln complexes. For example, the heterogenous Am complex does not exhibit the loss of an intact TODGA ligand while all three Ln complexes do. This indicates that TODGA may bind more strongly to Am than Ln. Additionally, the intensity of the loss of CMPO ligand (as partially or whole) is found to be significantly larger than that of the loss of TODGA (as partially of whole) indicating that TODGA is bound to the metal significantly stronger than CMPO. Planned computational analysis will help understand the deviation in fragmentation behaviors between americium and lanthanide metal centers, or between TODGA and CMPO ligands. Novel aspect (20 words): Gas-phase actinide and lanthanide complex formation and fragmentation provide insight into the coordination environment differences of f-element metals.

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

Single crystal structure and photocatalytic behavior of grafted uranyl on the Zr-node of a pyrene-based metal–organic framework

Accurately characterizing actinide oxides bound to metal–organic frameworks (MOFs) is important for designing MOFs as radioactive waste sorbents and catalytic supports. Here, the zirconium MOF NU-1000 was post-synthetically modified through solvothermal deposition to include the uranyl (UO 2 2+ ) ion and characterized via single-crystal X-ray diffraction. Additonally, bond lengths derived from the diffraction pattern and Raman spectroscopy indicate that UO 2 2+ maintains its chemical properties upon deposition, while alcohol oxidation photocatalysis reveals photo-interactions between the pyrene linkers and the UO 2 2+ ion.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1983

Unsteady behavior of a reattaching shear layer

A detailed investigation of the unsteadiness in a reattaching, turbulent shear layer is reported. Laser-Doppler velocimeter measurements were conditionally sampled on the basis of instantaneous flow direction near reattachment. Conditions of abnormally short reattachment and abnormally long reattachment were considered. Ensemble-averaging of measurements made during these conditions was used to obtain mean velocities and Rreynolds stresses. In the mean flow, conditional streamlines show a global change in flow pattern which correlates with wall-flow direction. This motion can loosely be described as a 'flapping' of the shear layer. Tuft probes show that the flow direction reversals occur quite randomly and are shortlived. Streses shown also vary with the change in flow pattern. Yet, the global'flapping' motion does not appear to contribute significantly to the stress in the flow. A second type of unsteady motion was identified. Spectral analysis of both wall static pressure and streamwise velocity shows that most of the energy in the flow resides in frequencies that are significantly lower than that of the turbulence. The dominant frequency is at a Strouhal number equal to 0.2, which is the characteristic frequency of roll-up and pairing of vortical structure seen in free shear layers. It is conjectured that the 'flapping' is a disorder of the roll-up and pairing process occurring in the shear layer.

Driver, D. M.↗
DOE OSTI2017

Spatio-temporal distribution of Oklahoma earthquakes: Exploring relationships using a nearest-neighbor approach: Nearest-neighbor analysis of Oklahoma

Determining the spatiotemporal characteristics of natural and induced seismic events holds the opportunity to gain new insights into why these events occur. Linking the seismicity characteristics with other geologic, geographic, natural, or anthropogenic factors could help to identify the causes and suggest mitigation strategies that reduce the risk associated with such events. The nearest-neighbor approach utilized in this work represents a practical first step toward identifying statistically correlated clusters of recorded earthquake events. Detailed study of the Oklahoma earthquake catalog’s inherent errors, empirical model parameters, and model assumptions is presented. We found that the cluster analysis results are stable with respect to empirical parameters (e.g., fractal dimension) but were sensitive to epicenter location errors and seismicity rates. Most critically, we show that the patterns in the distribution of earthquake clusters in Oklahoma are primarily defined by spatial relationships between events. This observation is a stark contrast to California (also known for induced seismicity) where a comparable cluster distribution is defined by both spatial and temporal interactions between events. These results highlight the difficulty in understanding the mechanisms and behavior of induced seismicity but provide insights for future work.

58 GEOSCIENCES↗
DOE OSTI2019

New hints on Maya Blue formation process by PCA-assisted in situ XRPD/PDF and optical spectroscopy

The exact recipe to prepare the ancient Maya Blue (MB), an incredibly resistant and brilliant pigment prepared from indigo (dye) and Paligorskite (clay), is lost to the ages. To unravel the key features of the MB formation process, several inorganic-dye couples were heated to 200°C and cooled to RT, to investigate their reactivity and the diffusion and degree of sequestration of the dye into the inorganic host. In situ XRPD/PDF and fiber optic reflectance spectroscopy (FORS) data, sided by TGA, provided a comprehensive overview on MB formation mechanism. XRPD/PDF gave information on long/short range behaviors of water desorption/adsorption and indigo sequestration, while TGA and in situ FORS gave information on mass and optical changes within temperature. Ex situ dye removal was used to understand the sample stability after the thermal treatments. A statistical approach based on Principal Component Analysis was exploited to efficiently and jointly analyze the ~3000 collected patterns. MB formation starts below 110°C with disordered distribution of indigo within the channels, reaching maximum reaction speed and higher ordering at 150°C. Above 175°C, color changes and a stronger sequestration of indigo into framework channels are observed, while the affinity for water is dramatically reduced. The origin of different colors, hues and stability in historical MB samples can then explained in term of different thermal history of the starting mechanical indigo-palygorskite mixture.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Magnetic and electric modulus properties of In substituted Mg–Mn–Cu ferrites

Highlights: • Ferrite of composition Mg{sub 1−y}Cu{sub y}Mn{sub 0.1}In{sub x}Fe{sub 1.9−x}O{sub 4} with (0.0 ≤ x ≤ 0.4; y = 0.0; 0.1) has been synthesized. • Electric, magnetic and Mössbauer studies have been investigated. • The real and imaginary parts of electric modulus follow the Arrhenius law. • Saturation magnetization increases up to x = 0.2 and thereafter it decreases. • Good agreement between the magnetic and Mössbauer effect studies. - Abstract: Ferrite of composition Mg{sub (1−y)}Cu{sub (y)}Mn{sub (0.1)}In{sub (x)}Fe{sub (1.9−x)}O{sub 4} with (0.0 ≤ x ≤ 0.4; y = 0.0 and y = 0.1) has been synthesized by solid state reaction technique. X-ray diffraction (XRD) patterns of the samples indicated the formation of single-phase cubic spinel structure up to 0.2 and mixed phase for samples x ≥ 0.3. Vibrating sample magnetometer (VSM) measurements indicated that the saturation magnetization increases up to x = 0.2 and thereafter it decreases. Electric modulus analysis was used as a tool to analyze the electrical behavior of the samples. The activation energies extracted from real M′ (ω) and imaginary M″ (ω) peaks were found to follow the Arrhenius law. The area ratio of Fe{sup 3+} at the tetrahedral A- and octahedral B-sites was deduced from the spectral analysis of Mössbauer measurements. The results give evidence that In{sup 3+} replaces Fe{sup 3+} at A-site in the range (0.0 < x ≤ 0.2). As the In{sup 3+} content increases; it replaces Fe at B-site.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Boundary migration in a 3D deformed microstructure inside an opaque sample

How boundaries surrounding recrystallization grains migrate through the 3D network of dislocation boundaries in deformed crystalline materials is unknown and critical for the resulting recrystallized crystalline materials. Furthermore, by using X-ray Laue diffraction microscopy, we show for the first time the migration pattern of a typical recrystallization boundary through a well-characterized deformation matrix. The data provide a unique possibility to investigate effects of both boundary misorientation and plane normal on the migration, information which cannot be accessed with any other techniques. Our results show that neither of these two parameters can explain the observed migration behavior. Instead we suggest that the subdivision of the deformed microstructure ahead of the boundary plays the dominant role. Our experimental observations challenge the assumptions of existing recrystallization theories, and set the stage for determination of mobilities of recrystallization boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Oxygen vacancy mediated enhanced photo-absorption from ZnO(0001) nanostructures fabricated by atom beam sputtering

The nanoscale patterns created on the ZnO(0001) surfaces during atom beam irradiation have been investigated here for their photo absorption response. Preferential sputtering, during irradiation, promotes Zn-rich zones that serve as the nucleation centers for the spontaneous creation of nanostructures. Nanostructured surfaces with bigger (78 nm) nanodots, displaying hexagonal ordering and long ranged periodic behavior, show higher photo absorption and a ∼0.09 eV reduced bandgap. These nanostructures also demonstrate higher concentration of oxygen vacancies which are crucial for these results. The enhanced photo-response, as observed here, has been achieved in the absence of any dopant elements.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Understanding Extreme Stochastic Events in EUV Resists

© 2017 SPST. The problem of stochastics in photoresist patterning is of significant concern in the commercialization of extreme ultraviolet lithography, especially in patterning of contacts or vias. Traditionally, contact hole critical dimension (CD) variability is characterized as a Gaussian process, however, recent experimental results have demonstrated significant deviations from Gaussian statistics, especially on the small CD side. Modeling results show that this non-Gaussian variation is expected and can be attributed to the non-linear behavior of the contact hole exposure latitude as a function of dose. It is shown that if we consider the noise in the dose or sensitivity domain, it can still be treated as a Gaussian process. The CD statistics are then determined by mapping the Gaussian dose/sensitivity noise through the non-linear and deterministic CD versus dose function.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Heterogeneous Multi-Domain Dataset Synthesis to Facilitate Privacy and Risk Assessments in Smart City IoT

The emergence of the Smart Cities paradigm and the rapid expansion and integration of Internet of Things (IoT) technologies within this context have created unprecedented opportunities for high-resolution behavioral analytics, urban optimization, and context-aware services. However, this same proliferation intensifies privacy risks, particularly those arising from cross-modal data linkage across heterogeneous sensing platforms. To address these challenges, this paper introduces a comprehensive, statistically grounded framework for generating synthetic, multimodal IoT datasets tailored to Smart City research. The framework produces behaviorally plausible synthetic data suitable for preliminary privacy risk assessment and as a benchmark for future re-identification studies, as well as for evaluating algorithms in mobility modeling, urban informatics, and privacy-enhancing technologies. As part of our approach, we formalize probabilistic methods for synthesizing three heterogeneous and operationally relevant data streams—cellular mobility traces, payment terminal transaction logs, and Smart Retail nutrition records—capturing the behaviors of a large number of synthetically generated urban residents over a 12-week period. The framework integrates spatially explicit merchant selection using K-Dimensional (KD)-tree nearest-neighbor algorithms, temporally correlated anchor-based mobility simulation reflective of daily urban rhythms, and dietary-constraint filtering to preserve ecological validity in consumption patterns. In total, the system generates approximately 116 million mobility pings, 5.4 million transactions, and 1.9 million itemized purchases, yielding a reproducible benchmark for evaluating multimodal analytics, privacy-preserving computation, and secure IoT data-sharing protocols. To show the validity of this dataset, the underlying distributions of these residents were successfully validated against reported distributions in published research. We present preliminary uniqueness and cross-modal linkage indicators; comprehensive re-identification benchmarking against specific attack algorithms is planned as future work. This framework can be easily adapted to various scenarios of interest in Smart Cities and other IoT applications. By aligning methodological rigor with the operational needs of Smart City ecosystems, this work fills critical gaps in synthetic data generation for privacy-sensitive domains, including intelligent transportation systems, urban health informatics, and next-generation digital commerce infrastructures.

IoT↗
DOE OSTI2015

Controls on terrestrial carbon feedbacks by productivity versus turnover in the CMIP5 Earth System Models

To better understand sources of uncertainty in projections of terrestrial carbon cycle feedbacks, we present an approach to separate the controls on modeled carbon changes. We separate carbon changes into four categories using a linearized, equilibrium approach: those arising from changed inputs (productivity-driven changes), and outputs (turnover-driven changes), of both the live and dead carbon pools. Using Coupled Model Intercomparison Project Phase 5 (CMIP5) simulations for five models, we find that changes to the live pools are primarily explained by productivity-driven changes, with only one model showing large compensating changes to live carbon turnover times. For dead carbon pools, the situation is more complex as all models predict a large reduction in turnover times in response to increases in productivity. This response arises from the common representation of a broad spectrum of decomposition turnover times via a multi-pool approach, in which flux-weighted turnover times are faster than mass-weighted turnover times. This leads to a shift in the distribution of carbon among dead pools in response to changes in inputs, and therefore a transient but long-lived reduction in turnover times. Since this behavior, a reduction in inferred turnover times resulting from an increase in inputs, is superficially similar to priming processes, but occurring without the mechanisms responsible for priming, we call the phenomenon "false priming", and show that it masks much of the intrinsic changes to dead carbon turnover times as a result of changing climate. These patterns hold across the fully coupled, biogeochemically coupled, and radiatively coupled 1 % yr -1 increasing CO 2 experiments. We disaggregate inter-model uncertainty in the globally integrated equilibrium carbon responses to initial turnover times, initial productivity, fractional changes in turnover, and fractional changes in productivity. For both the live and dead carbon pools, inter-model spread in carbon changes arising from initial conditions is dominated by model disagreement on turnover times, whereas inter-model spread in carbon changes from fractional changes to these terms is dominated by model disagreement on changes to productivity in response to both warming and CO 2 fertilization. However, the lack of changing turnover time control on carbon responses, for both live and dead carbon pools, in response to the imposed forcings may arise from a common lack of process representation behind changing turnover times (e.g., allocation and mortality for live carbon; permafrost, microbial dynamics, and mineral stabilization for dead carbon), rather than a true estimate of the importance of these processes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2014

Neutron scattering study on f-electron states in PrCu4Au

Neutron scattering studies were carried out for investigating heavy-electron-like behaviors of PrCu4Au. Excitation spectra are composed of crystal-field (CF) excitations in the Pr3+4f2 electron configuration and a broad component. The CF splitting ground state is a triplet 5. The type-II antiferromagnetic ordering characterized by the propagation vector (1/2, 1/2, 1/2) appears below approximately 4 K. The powder diffraction pattern is reproduced by the ordered magnetic moments aligning along the direction perpendicular to the propagation vector. The magnitude of the ordered magnetic moment is evaluated as 1.36uB/Pr, which is less than 2.0uB/Pr expected from the 5 ground state. Dual electronic states of both localized and itinerant character are inferred.

Iwasa, Kazuaki↗
NASA NTRS1972

On the elastic properties of fiber composite laminates with statistically dispersed ply orientations

Structural application of advanced composite filamentary materials requires lamination of the basic orthotropic plies into angle-ply laminates. The resulting elastic and strength properties depend on the pattern of orientation and are influenced by inevitable errors and inaccuracy in placement of the angle plies. Reviewed is the effect on elastic properties of orientation dispersion. The conventional constitutive relations are recast in a homologous form to account for orientation dispersion by addition of a single parameter. Graphical results are presented to show the behavior of the most important advanced composite materials. The results are directly useful for estimating effects of manufacturing inaccuracy and for design of partially oriented reinforced structures.

Robinson, E. Y.↗
NASA NTRS1983

Edge effects in composites by moire interferometry

The very high sensitivity of moire interferometry has permitted the present edge effect experiments to be conducted at a low average stress and strain level, assuring linear and elastic behavior in the composite material samples tested. Sensitivity corresponding to 2450 line/mm moire was achieved with a 0.408 micron/fringe. Simultaneous observations of the specimen face and edge displacement fields showed good fringe definition despite the 1-mm thickness of the specimens and the high gradients, and it is noted that the use of a carrier pattern and optical filtering was effective in even these conditions. Edge effects and dramatic displacement gradients were confirmed in angle-ply composite laminates.

Czarnek, R.↗
NASA NTRS1992

Physical aging and solvent effects on the fracture of LaRC-TPI adhesives

When amorphous materials are quenched below their glass transition temperature, excess enthalpy is trapped in the glassy material because the viscosity is too great to allow the material to remain in volumetric equilibrium. Over time, this excess free volume is reduced as the material slowly approaches its equilibrium configuration. This process, known as physical aging, leads to substantial changes in the constitutive behavior of polymers, as has been widely discussed in the literature. Less is known about the effects of this physical aging process on fracture and fatigue properties of aged materials. The original goal of the summer was to investigate the effects of physical aging on the fracture and fatigue behavior of LaRC-TPI, a thermoplastic polyimide developed at NASA-Langley. Preliminary results are reported, although a lack of equipment availability prevented completion of this task. In the process of making specimens, the current LaRC-TPI was observed to be extremely susceptible to environmental stress cracking. A study of the unique failure patterns resulting from this degradation process in bonded joints was conducted and is also reported herein.

Dillard, David A.↗
NASA NTRS2001

Updated Electronic Testbed System

As we continue to advance in exploring space frontiers, technology must also advance. The need for faster data recovery and data processing is crucial. In this, the less equipment used, and lighter that equipment is, the better. Because integrated circuits become more sensitive in high altitude, experimental verification and quantification is required. The Center for Applied Radiation Research (CARR) at Prairie View A&M University was awarded a grant by NASA to participate in the NASA ER-2 Flight Program, the APEX balloon flight program, and the Student Launch Program. These programs are to test anomalous errors in integrated circuits due to single event effects (SEE). CARR had already begun experiments characterizing the SEE behavior of high speed and high density SRAM's. The research center built a error testing system using a PC-104 computer unit, an Iomega Zip drive for storage, a test board with the components under test, and a latchup detection and reset unit. A test program was written to continuously monitor a stored data pattern in the SRAM chip and record errors. The devices under test were eight 4Mbit memory chips totaling 4Mbytes of memory. CARR was successful at obtaining data using the Electronic TestBed System (EBS) in various NASA ER-2 test flights. These series of high altitude flights of up to 70,000 feet, were effective at yielding the conditions which single event effects usually occur. However, the data received from the series of flights indicated one error per twenty-four hours. Because flight test time is very expensive, the initial design proved not to be cost effective. The need for orders of magnitude with more memory became essential. Therefore, a project which could test more memory within a given time was created. The goal of this project was not only to test more memory within a given time, but also to have a system with a faster processing speed, and which used less peripherals. This paper will describe procedures used to build an updated Electronic Testbed System.

Brewer, Kevin L.↗