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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2005

Primal and Dual Integrated Force Methods Used for Stochastic Analysis

At the NASA Glenn Research Center, the primal and dual integrated force methods are being extended for the stochastic analysis of structures. The stochastic simulation can be used to quantify the consequence of scatter in stress and displacement response because of a specified variation in input parameters such as load (mechanical, thermal, and support settling loads), material properties (strength, modulus, density, etc.), and sizing design variables (depth, thickness, etc.). All the parameters are modeled as random variables with given probability distributions, means, and covariances. The stochastic response is formulated through a quadratic perturbation theory, and it is verified through a Monte Carlo simulation.

Patnaik, Surya N.↗
NASA NTRS2011

Photocatalytic Active Radiation Measurements and Use

Photocatalytic materials are being used to purify air, to kill microbes, and to keep surfaces clean. A wide variety of materials are being developed, many of which have different abilities to absorb various wavelengths of light. Material variability, combined with both spectral illumination intensity and spectral distribution variability, will produce a wide range of performance results. The proposed technology estimates photocatalytic active radiation (PcAR), a unit of radiation that normalizes the amount of light based on its spectral distribution and on the ability of the material to absorb that radiation. Photocatalytic reactions depend upon the number of electron-hole pairs generated at the photocatalytic surface. The number of electron-hole pairs produced depends on the number of photons per unit area per second striking the surface that can be absorbed and whose energy exceeds the bandgap of the photocatalytic material. A convenient parameter to describe the number of useful photons is the number of moles of photons striking the surface per unit area per second. The unit of micro-einsteins (or micromoles) of photons per m2 per sec is commonly used for photochemical and photoelectric-like phenomena. This type of parameter is used in photochemistry, such as in the conversion of light energy for photosynthesis. Photosynthetic response correlates with the number of photons rather than by energy because, in this photochemical process, each molecule is activated by the absorption of one photon. In photosynthesis, the number of photons absorbed in the 400 700 nm spectral range is estimated and is referred to as photosynthetic active radiation (PAR). PAR is defined in terms of the photosynthetic photon flux density measured in micro-einsteins of photons per m2 per sec. PcAR is an equivalent, similarly modeled parameter that has been defined for the photocatalytic processes. Two methods to measure the PcAR level are being proposed. In the first method, a calibrated spectrometer with a cosine receptor is used to measure the spectral irradiance. This measurement, in conjunction with the photocatalytic response as a function of wavelength, is used to estimate the PcAR. The photocatalytic response function is determined by measuring photocatalytic reactivity as a function of wavelength. In the second method, simple shaped photocatalytic response functions can be simulated with a broad-band detector with a cosine receptor appropriately filtered to represent the spectral response of the photocatalytic material. This second method can be less expensive than using a calibrated spectrometer.

Davis, Bruce A.↗
DOE OSTI2018

Charge Optimized Many Body (COMB) potentials for simulation of nuclear fuel and clad

The Charge Optimized Many Body (COMB) potential formalism enables the molecular dynamics simulation of complex materials structures in which multiple types of bonding (metallic, covalent, ionic and secondary bonding) coexist. Here we briefly review the COMB formalism and illustrate its capabilities to address critical issues in the area of nuclear fuel. In particular, we In Section 3, we look at U, UO2 and the process of oxidation of U. In Section 4, we look at the mechaincal behavior of Zr, representing LWR clad, and explore the effects of oxidation and hydridation on the mechanical response. In Section 5, we describe the capabilities of COMB simulations of corrosion. Since there has been relatveily little work done in this area, we also describe some work performed on non-nuclear materials, which illustrate the capabilities. Section 6 briefly describes some of the known limitations of the COMB approach.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Air oxidation of yttrium hydride as a high temperature moderator for thermal neutron spectrum fission reactors

Yttrium hydride (YH x ) is an attractive moderator material for thermal neutron spectrum fission reactors requiring a small reactor core volume and has been selected as the neutron moderator for the Transformational Challenge Reactor (TCR), an advanced gas-cooled microreactor. Before YH x can be used in this application, it is important to understand the material response to off-normal conditions. In the present study, 550–650 °C isothermal dry air oxidation was performed to simulate a depressurized loss of force circulation (DLOFC) event. The oxidation was performed using thermogravimetric analysis (TGA) on bulk crack-free YHx coupons. Oxidation studies were also performed on Y coupons to elucidate the impact of H on oxidation. Both the chemistry and distribution of processing impurities were found to strongly affect oxidization behavior on a batch-to-batch basis. Regardless of batch, YHx oxidized at a significantly lower rate than Y at all temperatures, and the lower rate was directly correlated with increased hydride content. Metallic Y exhibited complex exponential kinetics, whereas YH x also exhibited complex kinetics but gained considerably less mass. According to literature reports on protonic and native-ion conductivities of Y 2 O 3 and mass spectrometry analysis of gaseous reaction products formed during the oxidation of YH x , a mechanism for the reduced oxidation rate of yttrium hydride is suggested.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2000

The Interstellar Production of Biologically Important Organics

One of the primary tasks of the Astrochemistry Laboratory at Ames Research Center is to use laboratory simulations to study the chemical processes that occur in dense interstellar clouds. Since new stars are formed in these clouds, their materials may be responsible for the delivery of organics to new habitable planets and may play important roles in the origin of life. These clouds are extremely cold (less than 50 kelvin), and most of the volatiles in these clouds are condensed onto dust grains as thin ice mantles. These ices are exposed to cosmic rays and ultraviolet (UV) photons that break chemical bonds and result in the production of complex molecules when the ices are warmed (as they would be when incorporated into a star-forming region). Using cryovacuum systems and UV lamps, this study simulates the conditions of these clouds and studies the resulting chemistry. Some of the areas of progress made in 1999 are described below. It shows some of the types of molecules that may be formed in the interstellar medium. Laboratory simulations have already confirmed that many of these compounds are made under these conditions.

Sandford, Scott A.↗
DOE OSTI2021

Bayesian calibration of strength model parameters from Taylor impact data

Materials strength plays a key role in determining the mechanical response of engineered structures. As such, accurate strength models are crucial in simulations involving complex loading conditions, particularly when deformation in the plastic regime is deemed important. In this work, a Gaussian process based surrogate for a finite element simulation of a Taylor impact test is developed and used for Bayesian calibration of the Preston–Tonks–Wallace strength model. Here, the surrogate model is shown to closely approximate the salient features of the Taylor cylinder deformation and is validated against simulation output before being used in the strength model calibration routine. The results show that Taylor impact test data can be used in the calibration of constitutive equations through the use of a combination of data science techniques, namely Gaussian processes and Bayesian inference.

36 MATERIALS SCIENCE↗
NASA NTRS2003

Thermal Response of Cooled Silicon Nitride Plate Due to Thermal Conductivity Effects Analyzed

Lightweight, strong, tough high-temperature materials are required to complement efficiency improvements for next-generation gas turbine engines that can operate with minimum cooling. Because of their low density, high-temperature strength, and high thermal conductivity, ceramics are being investigated as materials to replace the nickelbase superalloys that are currently used for engine hot-section components. Ceramic structures can withstand higher operating temperatures and a harsh combustion environment. In addition, their low densities relative to metals help reduce component mass (ref. 1). To complement the effectiveness of the ceramics and their applicability for turbine engine applications, a parametric study using the finite element method is being carried out. The NASA Glenn Research Center remains very active in conducting and supporting a variety of research activities related to ceramic matrix composites through both experimental and analytical efforts (ref. 1). The objectives of this work are to develop manufacturing technology, develop a thermal and environmental barrier coating (TBC/EBC), develop an analytical modeling capability to predict thermomechanical stresses, and perform a minimal burner rig test on silicon nitride (Si3N4) and SiC/SiC turbine nozzle vanes under simulated engine conditions. Moreover, we intend to generate a detailed database of the material s property characteristics and their effects on structural response. We expect to offer a wide range of data since the modeling will account for other variables, such as cooling channel geometry and spacing. Comprehensive analyses have begun on a plate specimen with Si3N4 cooling holes.

Baaklini, George Y.↗
DOE OSTI2025

Accelerating resonant spectroscopy simulations using multishifted biconjugate gradient

Resonant spectroscopies, which involve intermediate states with finite lifetimes, provide important insights into collective excitations in quantum materials that are otherwise inaccessible. However, theoretical understanding in this area is often limited by the numerical challenges of solving Kramers-Heisenberg-type response functions for large-scale systems. To address this, we introduce a multishifted biconjugate gradient algorithm that exploits the shared structure of Krylov subspaces across spectra with varying incident energies, effectively reducing the computational complexity to that of linear spectroscopies. Both mathematical proofs and numerical benchmarks confirm that this algorithm substantially accelerates spectral simulations, achieving constant complexity independent of the number of incident energies, while ensuring accuracy and stability. This development provides a scalable, versatile framework for simulating advanced spectroscopies in quantum materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

An Eulerian crystal plasticity framework for modeling large anisotropic deformations in energetic materials under shocks

Here, this paper demonstrates a novel Eulerian computational framework for modeling anisotropic elastoplastic deformations of organic crystalline energetic materials (EM) under shocks. While Eulerian formulations are advantageous for handling large deformations, constitutive laws in such formulations have been limited to isotropic elastoplastic models, which may not fully capture the shock response of crystalline EM. The present Eulerian framework for high-strain rates, large deformation material dynamics of EM incorporates anisotropic isochoric elasticity via a hypo-elastic constitutive law and visco-plastic single-crystal models. The calculations are validated against atomistic calculations and experimental data and benchmarked against Lagrangian (finite element) crystal plasticity computations for shock-propagation in a monoclinic organic crystal, octahydro-1,3,5,7-tetranitro-1,3,5,7 tetrazocine (β-HMX). The Cauchy stress components and the resolved shear stresses calculated using the present Eulerian approach are shown to be in good agreement with the Lagrangian computations for different crystal orientations. The Eulerian framework is then used for computations of shock-induced inert void collapse in β-HMX to study the effects of crystal orientations on hotspot formation under different loading intensities. The computations show that the hotspot temperature distributions and the collapse profiles are sensitive to the crystal orientations at lower impact velocities (viz., 500 m/s); when the impact velocity is increased to 1000 m/s, the collapse is predominantly hydrodynamic and the role of anisotropy is modest. The present methodology will be useful to simulate energy localization in shocked porous energetic material microstructures and other situations where large deformations of single and polycrystals govern the thermomechanical response.

42 ENGINEERING↗
DOE OSTI2018

Challenges in Visual Analysis of Ensembles

Modeling physical phenomena through computational simulation increasingly relies on generating a collection of related runs, known as an ensemble. In this paper, we explore the challenges we face in developing analysis and visualization systems for large and complex ensemble data sets, which we seek to understand without having to view the results of every simulation run. Implementing approaches and ideas developed in response to this goal, we demonstrate the analysis of a 15K run material fracturing study using Slycat, our ensemble analysis system.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1985

Superstructures and multijunction cells for high efficiency energy conversion

Potential applications of superlattices to photovoltaic structures are discussed. A single-bandgap, multijunction cell with selective electrodes for lateral transport of collected carriers is proposed. The concept is based on similar doping superlattice (NIPI) structures. Computer simulations show that by reducing bulk recombination losses, the spectral response of such cells is enhanced, particularly for poor quality materials with short diffusion lengths. Dark current contributions of additional junctions result in a trade-off between short-circuit current and open-circuit voltage as the number of layers is increased. One or two extra junctions appear to be optimal.

Wagner, M.↗
NASA NTRS1989

Design, fabrication and test of a 4750 Newton-meter-second double Gimbal control moment gyroscope

The development of a prototype Control Moment Gyroscope (CMG) is discussed. Physical characteristics and the results of functional testing are presented to demonstrate the level of system performance obtained. Particular attention is given to how the man-rated mission requirement influenced the choice of the materials, fabrication, and design details employed. Comparisons are made of the measured system responses against the prediction generated by computer simulation.

Cook, Lewis↗
NASA NTRS1992

Recent developments of the NESSUS probabilistic structural analysis computer program

The NESSUS probabilistic structural analysis computer program combines state-of-the-art probabilistic algorithms with general purpose structural analysis methods to compute the probabilistic response and the reliability of engineering structures. Uncertainty in loading, material properties, geometry, boundary conditions and initial conditions can be simulated. The structural analysis methods include nonlinear finite element and boundary element methods. Several probabilistic algorithms are available such as the advanced mean value method and the adaptive importance sampling method. The scope of the code has recently been expanded to include probabilistic life and fatigue prediction of structures in terms of component and system reliability and risk analysis of structures considering cost of failure. The code is currently being extended to structural reliability considering progressive crack propagation. Several examples are presented to demonstrate the new capabilities.

Millwater, H.↗
NASA NTRS1993

Elastic-plastic finite element analyses of an unidirectional, 9 vol percent tungsten fiber reinforced copper matrix composite

Micromechanical modeling via elastic-plastic finite element analyses were performed to investigate the effects that the residual stresses and the degree of matrix work hardening (i.e., cold-worked, annealed) have upon the behavior of a 9 vol percent, unidirectional W/Cu composite, undergoing tensile loading. The inclusion of the residual stress-containing state as well as the simulated matrix material conditions proved to be significant since the Cu matrix material exhibited plastic deformation, which affected the subsequent tensile response of the composite system. The stresses generated during cooldown to room temperature from the manufacturing temperature were more of a factor on the annealed-matrix composite, since they induced the softened matrix to plastically flow. This event limited the total load-carrying capacity of this matrix-dominated, ductile-ductile type material system. Plastic deformation of the hardened-matrix composite during the thermal cooldown stage was not considerable, therefore, the composite was able to sustain a higher stress before showing any appreciable matrix plasticity. The predicted room temperature, stress-strain response, and deformation stages under both material conditions represented upper and lower bounds characteristic of the composite's tensile behavior. The initial deformation stage for the hardened material condition showed negligible matrix plastic deformation while for the annealed state, its initial deformation stage showed extensive matrix plasticity. Both material conditions exhibited a final deformation stage where the fiber and matrix were straining plastically. The predicted stress-strain results were compared to the experimental, room temperature, tensile stress-strain curve generated from this particular composite system. The analyses indicated that the actual thermal-mechanical state of the composite's Cu matrix, represented by the experimental data, followed the annealed material condition.

Sanfeliz, Jose G.↗
NASA NTRS1994

Aerothermodynamics of Pyrolizing Surfaces in Hypersonic Rarefied Flows

Direct simulation Monte Carlo (DSMC) calculations of rarefied flows about entry bodies typically employ a fixed surface temperature or a radiative-equilibrium energy balance to compute that temperature. Such boundary conditions neglect any effects of heat capacitance and heat conduction in the spacecraft heat shield and, therefore, provide an upper bound for the surface temperature. Such calculations also neglect pyrolysis from the heat shield which can be significant for a high-energy incident flow at very low densities. Accurate prediction of both heating and aerodynamic forces requires including pyrolysis and surface heat transfer in the models for gas-surface interaction employed in DSMC methods. Although these physical models have long appeared in various continuum flow calculation codes, they have only recently appeared in DSMC codes which are required to simulate rarefied flows during entry at high altitudes. In the current implementation, routines from the widely distributed Charring Material Thermal Response and Ablation (CMA) program are coupled into a DSMC code to calculate the one-dimensional heat transfer into the carbon phenolic heat shield at each point on a vehicle surface. Temperature-dependent material properties, surface re-radiation, and in-depth pyrolysis were included in the calculation, but surface ablation was neglected. Sample calculations for entry of the Galileo probe into the atmosphere of Jupiter demonstrate that including pyrolysis in the model leads to significant differences in predicted aerodynamics. Granted, the drag coefficient does not depend strongly on the surface temperature which can itself be significantly below the radiative equilibrium value during entry. However, the surface mass flux due to pyrolysis of the material is significant once the probe drops to altitudes characterized by transition flow. This leads to a noticeable increase in drag and a decrease in heating compared to a body without pyrolysis.

Haas, Brian L.↗
NASA NTRS2007

Detailed Studies of Pixelated CZT Detectors Grown with the Modified Horizontal Bridgman Method

The detector material Cadmium Zinc Telluride (CZT) achieves excellent spatial resolution and good energy resolution over a broad energy range, several keV up to some MeV. Presently, there are two main methods to grow CZT crystals, the Modified High-Pressure Bridgman (MHB) and the High-Pressure Bridgman (HPB) process. The study presented in this paper is based on MHB CZT substrates from the company Orbotech Medical Solutions Ltd. [Orbotech Medical Solutions Ltd., 10 Plaut St., Park Rabin, P.O. Box 2489, Rehovot, Israel, 76124]. Former studies have shown that high-work-function materials on the cathode side reduce the leakage current and, therefore, improve the energy resolution at lower energies. None of the studies have emphasized on the anode contact material. Therefore, we present in this paper the result of a detailed study in which for the first time the cathode material was kept constant and the anode material was varied. We used four different anode materials: Indium, Titanium, Chromium and Gold, metals with work-functions between 4.1 eV and 5.1 eV. The detector size was 2.0 x 2.0 x 0.5 cu cm with 8 x 8 pixels and a pitch of 2.46 mm. The best performance was achieved with the low-work-function materials Indium and Titanium with energy resolutions of 2.0 keV (at 59 keV) and 1.9 keV (at 122 keV) for Titanium and 2.1 keV (at 59 keV) and 2.9 keV (at 122 keV) for Indium. Taking into account the large pixel pitch of 2.46 mm, these resolutions are very competitive in comparison to those achieved with detectors made of material produced with the more expensive conventional HPB method. We present a detailed comparison of our detector response with 3D simulations. The latter comparisons allow us to determine the mobility-lifetime-products (mu tau-products) for electrons and holes. Finally, we evaluated the temperature dependency of the detector performance and ls-products. For many applications temperature dependence is important, therefore, we extended the scope of our study to temperatures as low as -30 C. There are two important results. The breakdown voltage increases with decreasing temperature, and electron mobility-lifetime-product decreases by about 30% over a range from 20 C to -30 C. The latter effect causes the energy resolution to deteriorate, but the concomitantly increasing breakdown voltage makes it possible to increase the applied bias voltage and restore the full performance

Jung, I.↗
DOE OSTI2016

First-Principles Study of Surface Properties of U{sub 3}Si{sub 2} for Accident Tolerant Fuel

Due to the high thermal conductivity and uranium density compared to UO{sub 2} fuel used in current Light Water Reactors (LWRs), U-Si fuels, such as the U{sub 3}Si{sub 2} and U{sub 3}Si{sub 5} compounds, are currently under investigation for the development of accident tolerant fuels (ATF) in response to the Fukushima Daiichi accident in Japan. In order to perform meaningful mesoscale and macroscale fuel performance simulations, fundamental material properties of nuclear fuels should be known. One example is the simulations of fission gas bubble evolution and gas bubble-induced swelling in nuclear fuels using mesoscale methods, such as phase field and rate theory. To properly describe the gas bubble behavior in the fuel, it is crucial to know the surface energies of the fuel. Unfortunately, there is no study of the surface properties of U{sub 3}Si{sub 2} from both experiment and theory. To this end, we systematically investigate the surface properties of U{sub 3}Si{sub 2} using density functional theory (DFT) based first-principles calculations. Of several low index facets, we studied the (001) and (100) surfaces of tetragonal U{sub 3}Si{sub 2} with all the possible terminations. Since all the studied surfaces are not stoichiometric, we also investigated the effect of elemental chemical potentials on the formation of surface. We systematically investigate the surface properties of U{sub 3}Si{sub 2} using density functional theory calculations. Of several low-index facets, the (001) and (100) surfaces show similar averaged surface energies calculated using even number of layers. At the high Si chemical potential, the Si-terminated U{sub 3}Si{sub 2}(100) and U{sub 3}Si{sub 2}(001) surfaces show lower energies than those of the U-terminated surfaces, with U,Si-terminated U{sub 3}Si{sub 2}(001) as the most stable surface. The surface energies of all non-stoichiometric U{sub 3}Si{sub 2} are linearly dependent on the Si chemical potential. The surface energies of U-terminated surfaces decrease as Si potential decreases. The U{sub 2}-terminated U{sub 3}Si{sub 2}(100) surface becomes that the most stable surface at U-rich side. Based on the current results, an averaged surface energy of U{sub 3}Si{sub 2}, i.e., 1.45 J/m{sup 2}, is recommended for the description of the rounded facets of gas bubbles in U{sub 3}Si{sub 2} by mesoscale simulations. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Reversible self-assembly of superstructured networks

Soft structures in nature, such as protein assemblies, can organize reversibly into functional and often hierarchical architectures through noncovalent interactions. Molecularly encoding this dynamic capability in synthetic materials has remained an elusive goal. We report on hydrogels of peptide-DNA conjugates and peptides that organize into superstructures of intertwined filaments that disassemble upon the addition of molecules or changes in charge density. Experiments and simulations demonstrate that this response requires large-scale spatial redistribution of molecules directed by strong noncovalent interactions among them. Simulations also suggest that the chemically reversible structures can only occur within a limited range of supramolecular cohesive energies. Storage moduli of the hydrogels change reversibly as superstructures form and disappear, as does the phenotype of neural cells in contact with these materials.

36 MATERIALS SCIENCE↗