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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Three-dimensional potential energy surfaces of ArNO ($\tilde{X}$ 2 Π)

Until now, the potential energy surfaces (PESs) of the ArNO complex found in the literature were two-dimensional, with the NO interatomic distance being fixed. In this work, we present the first accurate three-dimensional ground state X 2 Π PESs (both A ' and A ") of ArNO computed at the CCSD(T)/CBS level of theory. The equilibrium geometries and the well depths ( D e ) are compared to several other electronic structure methods. We found that using the multireference method, MRCI-F12 makes the surfaces much shallower (by 25%) and the depth of the surfaces does not agree with experimental data. The explicitly correlated coupled-cluster method underestimates the well depth as well. Analytic representations for both A ' and A " surfaces were fit to 4380 ab initio points to within 2.71 cm -1 .A three-dimensional Numerov propagator method in Delves coordinates is used to compute the bound state spectrum up to J tot = 6.5. The recommended dissociation energies are D 0 = 97.2 cm -1 for the adiabatic ground state and D e = 133.7 (128.1) cm -1 for A ' ( A ")

36 MATERIALS SCIENCE↗
DOE OSTI2023

Enhanced backscatter and unsaturated blue wavelength shifts in F-doped fused silica optical fibers exposed to extreme neutron radiation damage

Amorphous fused silica (a-SiO 2 ) optical fibers, with and without inscribed Bragg gratings, were interrogated using infrared (~1550 nm) optical backscatter reflectometry during ~25 days of intense neutron irradiation to a fast (energy > 0.1 MeV) neutron fluence of ~10 21 n/cm 2 , or ~1.5 atomic displacements per atom. The reflected light amplitudes in Ge-doped core telecommunications fiber dropped below detection limits (>15 dB attenuation) within 3 days of irradiation (~10 20 fast n/cm 2 ). Here, amplitudes from a pure silica core, F-doped silica cladding fiber reached equilibrium levels ~1.5–2 dB higher than pre-irradiation values, whereas Bragg gratings inscribed in the same fiber using a femtosecond laser (point-by-point method) suffered > 45 dB attenuation. Blue wavelength shifts were initially consistent with previous radiation-induced compaction models but increased linearly with increasing neutron fluence (no evidence of saturation) beyond 10 20 n/cm 2 and exceeded 0.6%, which corresponds to >1,000 °C drift if used to measure temperature changes.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Fidelity and entanglement entropy for infinite-order phase transitions

Here, we study the fidelity and the entanglement entropy for the ground states of quantum systems that have infinite-order quantum phase transitions. In particular, we consider the quantum O(2) model with a spin-S truncation, where there is an infinite-order Gaussian (IOG) transition for S = 1 and there are Berezinskii-Kosterlitz-Thouless (BKT) transitions for S ≥ 2. We show that the height of the peak in the fidelity susceptibility (χ F ) converges to a finite thermodynamic value as a power law of 1 / L for the IOG transition and as 1 / ln (L) for BKT transitions. The peak position of χ F resides inside the gapped phase for both the IOG transition and BKT transitions. On the other hand, the derivative of the block entanglement entropy with respect to the coupling constant $S^{'}_{vN}$ has a peak height that diverges as ln 2 (L) for S = 1 and ln 3 (L) for S ≥ 2 and can be used to locate both kinds of transitions accurately. We include higher-order corrections for finite-size scalings and obtain the value of the central charge consistent with c = 1 predicted by conformal field theory. The crossing point of χ F between different system sizes is at the IOG point for S = 1 but is inside the gapped phase for S ≥ 2, while those of $S^{'}_{vN}$ are at the phase-transition points for all S truncations. Our work elaborates on how to use the finite-size scaling of χ F or $S^{'}_{vN}$ to detect infinite-order quantum phase transitions and discusses the efficiency and accuracy of the two methods.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS1989

Computing Stress, Stability, And Vibration Of Shells

BOSOR4 computer program developed as comprehensive program for analysis of stress, stability, and vibration of complex, branched shells of revolution made of elastic materials. Used to analyze prismatic shells and panels. Performs large-deflection axisymmetric stress analysis, small-deflection nonsymmetric stress analysis, modal vibration analysis with axisymmetric nonlinear prestress included, and buckling analysis with axisymmetric or nonsymmetric prestress. One main advantage, provisions for such realistic engineering details as eccentric load paths, internal supports, arbitrary branching conditions, and "library" of wall constructions. Based on finite-difference energy method and offers very rapid convergence with increasing numbers of mesh points. Written in FORTRAN 77.

Bushnell, David↗
NASA NTRS1991

Quantitative characterization of the spatial distribution of particles in materials: Application to materials processing

Inhomogeneities in the spatial distribution of second phase particles in engineering materials are known to affect certain mechanical properties. Progress in this area has been hampered by the lack of a convenient method for quantitative description of the spatial distribution of the second phase. This study intends to develop a broadly applicable method for the quantitative analysis and description of the spatial distribution of second phase particles. The method was designed to operate on a desktop computer. The Dirichlet tessellation technique (geometrical method for dividing an area containing an array of points into a set of polygons uniquely associated with the individual particles) was selected as the basis of an analysis technique implemented on a PC. This technique is being applied to the production of Al sheet by PM processing methods; vacuum hot pressing, forging, and rolling. The effect of varying hot working parameters on the spatial distribution of aluminum oxide particles in consolidated sheet is being studied. Changes in distributions of properties such as through-thickness near-neighbor distance correlate with hot-working reduction.

Parse, Joseph B.↗
NASA NTRS1993

Preliminary experimental results for a cryogenic brush seal configuration

Preliminary fluid nitrogen flow data are reported for a five-brush, ceramic-coated-rub-runner brush seal system, where the brushes and the rub runner were placed at each end of a centrally pressurized multifunction tester ('back-to-back' set of brushes) and tested at rotor speeds of 0, 10, 18, and 22.5 krpm. After testing, both the brushes and the ceramic-coated rub runner appeared pristine. The coating withstood both the thermomechanical and dynamic loadings with minor wear track scarring. The bristle tips showed some indication of material shearing (smearing) wear. The Ergun (1952) porous flow equation was applied to the brush seal data. The Ergun relation fit the gaseous data but was in poor agreement with the fluid results. The brush seal exit conditions were two phase. Two-phase, choked-flow design charts were applied but required one data point at each rotor speed to define the flow and area coefficients. Reasonable agreement between prediction and data was found, but such methods are not to be construed as two-phase-flow brush seal analyses.

Carlile, J. A.↗
NASA NTRS2006

Development of a Numerical Model for High-Temperature Shape Memory Alloys

A thermomechanical hysteresis model for a high-temperature shape memory alloy (HTSMA) actuator material is presented. The model is capable of predicting strain output of a tensile-loaded HTSMA when excited by arbitrary temperature-stress inputs for the purpose of actuator and controls design. Common quasi-static generalized Preisach hysteresis models available in the literature require large sets of experimental data for model identification at a particular operating point, and substantially more data for multiple operating points. The novel algorithm introduced here proposes an alternate approach to Preisach methods that is better suited for research-stage alloys, such as recently-developed HTSMAs, for which a complete database is not yet available. A detailed description of the minor loop hysteresis model is presented in this paper, as well as a methodology for determination of model parameters. The model is then qualitatively evaluated with respect to well-established Preisach properties and against a set of low-temperature cycled loading data using a modified form of the one-dimensional Brinson constitutive equation. The computationally efficient algorithm demonstrates adherence to Preisach properties and excellent agreement to the validation data set.

DeCastro, Jonathan A.↗
NASA NTRS2017

Designing and Developing Web-Based Administrative Tools for Program Management

The task assigned for this internship was to develop a new tool for tracking projects, their subsystems, the leads, backups, and other employees assigned to them, as well as all the relevant information related to the employee (WBS (time charge) codes, time distribution, certifications, and assignments). Currently, this data is tracked manually using a number of different spreadsheets and other tools simultaneously by a number of different people; some of these documents are then merged into one large document. This often leads to inconsistencies and loss in data due to human error. By simplifying the process of tracking this data and aggregating it into a single tool, it is possible to significantly decrease the potential for human error and time spent collecting and checking this information. II. Objective The main objective of this internship is to develop a web-based tool using Ruby on Rails to serve as a method of easily tracking projects, subsystems, and points of contact, along with employees, their assignments, time distribution, certifications, and contact information. Additionally, this tool must be capable of generating a number of different reports based on the data collected. It was important that this tool deliver all of this information using a readable and intuitive interface.

Material↗
DOE OSTI2024

Grand canonically optimized grain boundary phases in hexagonal close-packed titanium

Grain boundaries (GBs) profoundly influence the properties and performance of materials, emphasizing the importance of understanding the GB structure and phase behavior. As recent computational studies have demonstrated the existence of multiple GB phases associated with varying the atomic density at the interface, we introduce a validated, open-source GRand canonical Interface Predictor (GRIP) tool that automates high-throughput, grand canonical optimization of GB structures. While previous studies of GB phases have almost exclusively focused on cubic systems, we demonstrate the utility of GRIP in an application to hexagonal close-packed titanium. We perform a systematic high-throughput exploration of tilt GBs in titanium and discover previously unreported structures and phase transitions. In low-angle boundaries, we demonstrate a coupling between point defect absorption and the change in the GB dislocation network topology due to GB phase transformations, which has important implications for the accommodation of radiation-induced defects.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Twisted bilayer graphene. I. Matrix elements, approximations, perturbation theory, and a k · p two-band model

We investigate the twisted bilayer graphene (TBG) model of Bistritzer and MacDonald (BM) [Bistritzer and MacDonald, Proc. Natl. Acad. Sci. 108, 12233 (2011)] to obtain an analytic understanding of its energetics and wave functions needed for many-body calculations. We provide an approximation scheme for the wave functions of the BM model, which first elucidates why the BM K M -point centered original calculation containing only four plane waves provides a good analytical value for the first magic angle (θ M ≈ 1°). The approximation scheme also elucidates why most of the many-body matrix elements in the Coulomb Hamiltonian projected to the active bands can be neglected. By applying our approximation scheme at the first magic angle to a Γ M -point centered model of six plane waves, we analytically understand the reason for the small Γ M -point gap between the active and passive bands in the isotropic limit w 0 = w 1 . Furthermore, we analytically calculate the group velocities of the passive bands in the isotropic limit, and show that they are almost doubly degenerate, even away from the Γ M point, where no symmetry forces them to be. Furthermore, moving away from the Γ M and K M points, we provide an explicit analytical perturbative understanding as to why the TBG bands are flat at the first magic angle, despite the first magic angle is defined by only requiring a vanishing K M -point Dirac velocity. We derive analytically a connected “magic manifold” w 1 = $2\sqrt{1 + w^{2}_{0}}$ $-\sqrt{2 + 3w^2_0}$, on which the bands remain extremely flat as w 0 is tuned between the isotropic (w 0 = w 1 ) and chiral (w 0 = 0) limits. We analytically show why going away from the isotropic limit by making w 0 less (but not larger) than w 1 increases the Γ M -point gap between the active and the passive bands. Finally, by perturbation theory, we provide an analytic Γ M point k ∙ p two-band model that reproduces the TBG band structure and eigenstates within a certain w 0 , w 1 parameter range. Further refinement of this model are discussed, which suggest a possible faithful representation of the TBG bands by a two-band Γ M point k ∙ p model in the full w 0 , w 1 parameter range.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Cascades between Light and Heavy Fermions in the Normal State of Magic-Angle Twisted Bilayer Graphene

We present a framework for understanding the cascade transitions and the Landau level degeneracies of twisted bilayer graphene. The Coulomb interaction projected onto narrow bands causes the charged excitations at an integer filling to disperse, forming new bands. If the excitation moves the filling away from the charge neutrality point, then it has a band minimum at the moiré Brillouin zone center with a small mass that compares well with the experiment; if towards the charge neutrality point, then it has a much larger mass and a higher degeneracy. At a nonzero density away from an integer filling the excitations interact. The system on the small mass side has a large bandwidth and forms a Fermi liquid. On the large mass side the bandwidth is narrow, the compressibility is negative and the Fermi liquid is likely unstable. This explains the observed sawtooth features in compressibility, the Landau fans pointing away from charge neutrality and their degeneracies. The framework sets the stage for superconductivity at lower temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Formation mechanism of two-dimensional hexagonal silica on SiO 2 /Si substrate

In this study, owing to their remarkable electronic properties, silica ultrathin films have been utilized as an insulating layer in nanoelectronics systems. Silica films have been epitaxially grown on different substrates using various synthesis methods. Among all fabrication approaches, chemical vapor deposition has long been an advanced method for synthesizing two-dimensional (2D) materials due to its ability to ensure precise stacking control and minimize contamination between layers. This study harnessed the potential of CVD to atomically fabricate thin layered 2D silica on a SiO 2 /Si substrate. Significantly, a unique combination of multiple transition metals and salt as the catalysts aided the formation of 2D silica for the first time. Salt is a crucial catalyst in promoting the evaporation of high-melting-point metal catalysts, resulting in hexagonal nucleation sites on the SiO 2 /Si wafer. By meticulously controlling growth parameters, a distinctive hexagonal structure was obtained. Correspondingly, this work delves into the growth mechanism of 2D silica, as evidenced by experiments involving salt alone and individual transition metals. Group VB transition metals played a prominent role in achieving the hexagonal structure compared to their group IVB counterparts. This research offers insight into the formation and growth mechanism of 2D silica, expanding the understanding of silica nanostructures.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Fast uncertainty estimates in deep learning interatomic potentials

Deep learning has emerged as a promising paradigm to give access to highly accurate predictions of molecular and material properties. A common short-coming shared by current approaches, however, is that neural networks only give point estimates of their predictions and do not come with predictive uncertainties associated with these estimates. Existing uncertainty quantification efforts have primarily leveraged the standard deviation of predictions across an ensemble of independently trained neural networks. This incurs a large computational overhead in both training and prediction, resulting in order-of-magnitude more expensive predictions. Here, we propose a method to estimate the predictive uncertainty based on a single neural network without the need for an ensemble. This allows us to obtain uncertainty estimates with virtually no additional computational overhead over standard training and inference. We demonstrate that the quality of the uncertainty estimates matches those obtained from deep ensembles. We further examine the uncertainty estimates of our methods and deep ensembles across the configuration space of our test system and compare the uncertainties to the potential energy surface. Finally, we study the efficacy of the method in an active learning setting and find the results to match an ensemble-based strategy at order-of-magnitude reduced computational cost.

Chemistry↗
NASA NTRS1989

A test method to measure the response of composite materials under reversed cyclic loads

A test method to measure the response of composite materials under reversed cyclic loads is described. The method approximates the long-term response of a component by permitting the composite specimen to respond to the imposed loads and fail in an unconstrained mode rather than in a constrained mode. The method has been successfully used for the reversed cyclic loading of unnotched and notched graphite/epoxy and graphite/PEEK laminates of various stacking sequences. Included in the paper are monotonic tensile and compressive stiffness and strength data at several points in the fatigue lifetime, and damage development information obtained via X-ray radiography for quasi-isotropic T300/5208 and AS4/PEEK laminates with unloaded circular holes.

Bakis, Charles E.↗
NASA NTRS2005

A Study of the Measurement of Seebeck Coefficient of SiGe

In 1821 German Physicist Thomas J. Seebeck discovered that heat could be converted into electricity when a temperature difference was applied across two points on a material. Theoretically, the generated voltage has a directly proportional relationship with the temperature difference. This relationship is the Seebeck coefficient that scientists always referred to when determining the efficiency of a thermoelectricity convention. In our experiments, however, hysteresis loops appeared when we plotted voltage against temperature difference, and the measured Seebeck appeared differently when the measurements were run under vacuum, air, and helium gas. Measurements were done by using a low-frequency AC measuring method. By simulating the experimental setup into a; thermal circuit, we found that the loop and inconsistency in measuring Seebeck coefficient could be explained by studying the behaviors of a RC circuit in a thermal sense. Under vacuum, the gap of the hysteresis loop can be largely eliminated if the time period of the temperature difference increased up to 4800s. The trend of the variations in measuring Seebeck coefficients in different environments can also be predicted by using different thermal circuit models.

Heung, King Yi↗
NASA NTRS2006

Quasi-Static 3-Point Reinforced Carbon-Carbon Bend Test and Analysis for Shuttle Orbiter Wing Leading Edge Impact Damage Thresholds

Static 3-point bend tests of Reinforced Carbon-Carbon (RCC) were conducted to failure to provide data for additional validation of an LS-DYNA RCC model suitable for predicting the threshold of impact damage to shuttle orbiter wing leading edges. LS-DYNA predictions correlated well with the average RCC failure load, and were good in matching the load vs. deflection. However, correlating the detectable damage using NDE methods with the cumulative damage parameter in LS-DYNA material model 58 was not readily achievable. The difficulty of finding internal RCC damage with NDE and the high sensitivity of the mat58 damage parameter to the load near failure made the task very challenging. In addition, damage mechanisms for RCC due to dynamic impact of debris such as foam and ice and damage mechanisms due to a static loading were, as expected, not equivalent.

Fasanella, Edwin L.↗
NASA NTRS2013

Solar System Escape Architecture for Revolutionary Science

Our most distance spacecraft, Voyager 1 and Voyager 2, recently reached the boundary of the solar system known as the Heliopause. Beyond this boundary lies interstellar space, and, at tremendous distance, the stars. The Voyager spacecraft have shown us that the Heliopause is a dynamic, rapidly changing environment, varying greatly as the fields and effects emanating from the sun are met by a host of forces pushing in from our nearby galactic neighborhood. This is the region we aim to explore. Specifically we aim to develop a mission architecture and spacecraft concept capable of reaching the Heliopause (approximately100 AU (Astronomical Units)) region in multiple directions of interest, with a variety of scientific instrument suites, within a reasonable timeframe (about 15 years.) This report details our Phase 1 work including science goal definition, trajectory planning, technology research, mission planning, instrument selection, spacecraft design, and more. We present an architecture employing a 250-meter by 250-meter solar sail with a 175 kilogram spacecraft. This spacecraft could carry a variety of instrument suites depending on the destination, time, and other factors. The spin-stabilized spacecraft would powered by a small radioisotope power system (about 20 watts), makes use of an optical communication system, and carries 3 extensible booms for instrument accommodation as visible in the sketch and rendering below. We conclude that it would be reasonable to implement the architecture described herein in the 2020-2030 timeframe based on likely near-term technological and material advances. We are confident that cruise times of around 15 years could be achieved to science-rich destinations. This report details the approach we used to come to these conclusions and identifies some of the steps along the way. We utilized a variety of methodologies involving our full capability at JPL (Jet Propulsion Laboratory) - from small point studies to large collaborative engineering processes. This paper also describes potential industry partnerships and costing information, and includes the methods used to account for our project’s significant deviation from any prior mission in the NASA costing tool database. Outreach and public engagement is an important part of NASA activities. We engaged in several different forms of this outreach and describe them in this report. We conclude with some open questions and a summary of activities we hope to engage in with Phase 2 funding. The entire team would like to thank the NIAC (NASA Innovative Advanced Concepts) program for the opportunity to investigate this fascinating and challenging concept. The Voyager program gives us tantalizing clues as to the nature and behavior of the Heliopause – the boundary between the sun’s influence and the interstellar medium. This information comes from forty-year old instruments designed to study the outer planets. A targeted Heliopause investigation would give insight into the formation of the solar system, the role of the sun in the local interstellar neighborhood, and contribute to human exploration planning by helping to predict periods of low galactic cosmic ray (GCR) penetration into the inner solar system.

Spacecraft↗
NASA NTRS1958

A method for simulating the atmospheric entry of long-range ballistic missiles

It is demonstrated with the aid of similitude arguments that a model launched from a hypervelocity gun upstream through a special supersonic nozzle should experience aerodynamic heating and resulting thermal stresses like those encountered by a long-range ballistic missile entering the earth's atmosphere. This demonstration hinges on the requirements that model and missile be geometrically similar and made of the same material, and that they have the same flight speed and Reynolds number (based on conditions just outside the boundary layer) at corresponding points in their trajectories. The hypervelocity gun provides the model with the required initial speed, while the nozzle scales the atmosphere, in terms of density variation, to provide the model with speeds and Reynolds numbers over its entire trajectory. Since both the motion and aerodynamic heating of a missile tend to be simulated in the model tests, this combination of hypervelocity gun and supersonic nozzle is termed an atmosphere entry simulator.

Eggers, A J , Jr↗