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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 1,711 records · Page 95
All sourcesNASA NTRSDOE OSTI
NASA NTRS1996

A viscoelastic higher-order beam finite element

A viscoelastic internal variable constitutive theory is applied to a higher-order elastic beam theory and finite element formulation. The behavior of the viscous material in the beam is approximately modeled as a Maxwell solid. The finite element formulation requires additional sets of nodal variables for each relaxation time constant needed by the Maxwell solid. Recent developments in modeling viscoelastic material behavior with strain variables that are conjugate to the elastic strain measures are combined with advances in modeling through-the-thickness stresses and strains in thick beams. The result is a viscous thick-beam finite element that possesses superior characteristics for transient analysis since its nodal viscous forces are not linearly dependent an the nodal velocities, which is the case when damping matrices are used. Instead, the nodal viscous forces are directly dependent on the material's relaxation spectrum and the history of the nodal variables through a differential form of the constitutive law for a Maxwell solid. The thick beam quasistatic analysis is explored herein as a first step towards developing more complex viscoelastic models for thick plates and shells, and for dynamic analyses. The internal variable constitutive theory is derived directly from the Boltzmann superposition theorem. The mechanical strains and the conjugate internal strains are shown to be related through a system of first-order, ordinary differential equations. The total time-dependent stress is the superposition of its elastic and viscous components. Equations of motion for the solid are derived from the virtual work principle using the total time-dependent stress. Numerical examples for the problems of relaxation, creep, and cyclic creep are carried out for a beam made from an orthotropic Maxwell solid.

Johnson, Arthur R.↗
NASA NTRS2010

Better Modeling of Electrostatic Discharge in an Insulator

An improved mathematical model has been developed of the time dependence of buildup or decay of electric charge in a high-resistivity (nominally insulating) material. The model is intended primarily for use in extracting the DC electrical resistivity of such a material from voltage -vs.- current measurements performed repeatedly on a sample of the material over a time comparable to the longest characteristic times (typically of the order of months) that govern the evolution of relevant properties of the material. This model is an alternative to a prior simplistic macroscopic model that yields results differing from the results of the time-dependent measurements by two to three orders of magnitude.

Pekov, Mihail↗
DOE OSTI2023

Alkali-silica reaction expansion model for confined concrete with stress-dependency and casting direction anisotropy

Alkali-silica reaction (ASR) is a deleterious chemical reaction between alkali hydroxyl ions and types of silica found in some aggregates of concrete. Owners and regulators of nuclear power plants aim to ensure the safety of the concrete structures with optimal maintenance strategies. A new model was developed for predicting the expansion of concrete structures affected by alkali-silica reaction. The model includes a novel combination of existing models as an alkali-silica reaction advancement model, a casting direction anisotropic expansion model, a stress-dependent anisotropic expansion model, and a material property evolution model dependent on the degree of ASR expansion. The model parameters were calibrated based on existing literature data and data generated by previous efforts of this study. The calibrated model was then validated with the experiments carried out in previous efforts of this study. The model was shown to accurately predict the ASR-expansion of large-scale reinforced concrete specimens with confinement.

36 MATERIALS SCIENCE↗
NASA NTRS1998

Reliability Modeling of Brittle Anisotropic Materials

A significant effort is being made to develop testing and design methodologies that will account for the lack of ductility and the strength anisotropy exhibited by brittle single crystals such as NiAl. The present approach is to modify existing test methods and brittle design methodologies, such as those applied to ceramics and glasses, and to experimentally verify the results. This paper focuses on the basic materials properties and strength behavior of a NiAl single crystal alloy and the development of a reliability model for the design of components subjected to multiaxial stresses.

Conceivably↗
DOE OSTI2023

Physical and technical basis of Materials Plasma Exposure eXperiment from modeling and Proto-MPEX results *

Abstract The Materials Plasma Exposure eXperiment (MPEX) is a steady-state linear plasma device that will address plasma-material interaction (PMI) science and enable testing of fusion reactor-relevant divertor plasma-facing materials. The MPEX source concept consists of a helicon plasma source to generate the plasma, electron cyclotron heating (ECH) for electron heating, and ion cyclotron heating (ICH) for ion heating. The MPEX source plasma is then transported axially to the PMI material target region to test material samples in fusion reactor-relevant divertor conditions. This paper will summarize the physical and technical basis of MPEX. The paper will first define the MPEX parameters and scenarios at the target relevant to PMI science for various fusion reactor-relevant divertor conditions and show plasma transport modeling results to set the MPEX source parameters. Recent experimental and modeling results from Proto-MPEX, a short-pulse experiment to develop the plasma production, heating, and transport physics for MPEX, will be shown. From these results, it will be shown that MPEX can reach its desired scenarios. The MPEX physical and technical basis will also determine important functional requirements for magnetic field, radiofrequency (RF) power, RF frequency, and neutral pressure in the helicon, ECH, ICH, and PMI regions that are required to achieve the desired MPEX scenarios. The necessity for key in-vessel components such as skimmers, limiters, and microwave absorbers will also be highlighted.

Lau, C. (ORCID:0000000285765867)↗
DOE OSTI2018

Bayesian characterization and forward propagation of the uncertainty in thermodynamic models for redox active materials

Demonstrating the thermodynamic efficiency of hydrogen conversion processes using various materials is a critical step in developing new technologies for storing concentrated solar energy, and is largely accomplished by using a thermodynamic model derived from experimental data. A main goal of this project is to calculate the uncertainty of the thermodynamic efficiency by calculating the uncertainty of the components that feed into the efficiency. Many different models and data sets were used to test the workflow. First, the models were fit to the data using a Bayesian Inference and a method called Markov Chain Monte Carlo (MCMC), which found the maximum a priori parameters, and a posterior probability distribution of the parameters. Next, the different models were compared to each other using model evidence values. It was found that for cleaner data sets, overfitting had not yet been reached, and the most complicated model was ideal, but on the noisier data sets, the less complex models were favored because the more complicated models resulted in overfitting. Next, forward propagation was used to calculate the enthalpy change and its associated uncertainty. A few variations on the models were tried, such as fitting in a different variable, producing negligible or negative effects on the fits of the models. Thus, the original models were used. A sensitivity analysis was performed, and used to calculate the model error. On the cleaner data sets, there was very minimal experimental noise, and thus, all resulting error was from the model. With consideration of the model error, the models fit the data very well, and the simpler model had a high model error, as expected. All these components will then be used to calculate the thermodynamic efficiency of the different materials.

14 SOLAR ENERGY↗
NASA NTRS1984

Constitutive modeling of inelastic anisotropic material response

A constitutive equation was developed to predict the inelastic thermomechanical response of single crystal turbine blades. These equations are essential for developing accurate finite element models of hot section components and contribute significantly to the understanding and prediction of crack initiation and propagation. The method used was limited to unified state variable constitutive equations. Two approaches to developing an anisotropic constitutive equation were reviewed. One approach was to apply the Stouffer-Bodner representation for deformation induced anisotropy to materials with an initial anisotropy such as single crystals. The second approach was to determine the global inelastic strain rate from the contribution of the slip in each of the possible crystallographic slip systems. A three dimensional finite element is being developed with a variable constitutive equation link that can be used for constitutive equation development and to predict the response of an experiment using the actual specimen geometry and loading conditions.

Stouffer, D. C.↗
NASA NTRS2014

An Update to a Conformal Ablative Thermal Protection System for Planetary and Human Exploration Missions

As described at IPPW-10, in FY12, the CA-TPS element focused on establishing materials requirements based on MSL-type and COTS Low Earth orbit (LEO) conditions (q 250 Wcm2) to develop and deliver a conformal ablative TPS. This involved down selecting, manufacturing and testing two of the best candidate materials, demonstrating uniform infiltration of resins into baseline 2-cm thick carbon felt, selecting a primary conformal material formulation based on novel arc jet and basic material properties testing, developing and demonstrating instrumentation for felt-based materials and, based on the data, developing a low fidelity material response model so that the conformal ablator TPS thickness for missions could be established. In addition, the project began to develop Industry Partnerships. Since the nominal thickness of baseline carbon felts was only 2-cm, a partnership with a rayon felt developer was made in order to upgrade equipment, establish the processes required and attempt to manufacture 10-cm thick white goods. A partnership with a processing house was made to develop the methodology to carbonize large pieces of the white goods into 7.5-cm thick carbon felt. In FY13, more advanced testing and modeling of the down selected conformal material was performed. Material thermal properties tests and structural properties tests were performed. The first 3 and 4-point bend tests were performed on the conformal ablator as well as PICA for comparison and the conformal ablator had outstanding behavior compared to PICA. Arc jet testing was performed with instrumented samples of both the conformal ablator and standard PICA at heating rates ranging from 40 to 400 Wcm2 and shear as high as 600 Pa. The results from these tests showed a remarkable improvement in the thermal penetration through the conformal ablator when compared to PICAs response. The data from these tests were used to develop a mid-fidelity thermal response model. Additional arc jet testing in the same conditions on various seam designs were very successful in showing that the material could be joined with a minimum of adhesive and required no complicated gap and gap filler design for installation. In addition, the partnership with industry to manufacture thicker rayon felt was very successful. The vendor made a 2-m wide by 30-m long sample of 10-cm thick rayon felt. When carbonized, the resulting thickness was over 7.5-cm thick, nearly 4 times the thickest off-the-shelf carbon felt. In FY14, the project has initiated a partnership with another vendor to begin the scale-up manufacturing effort. This year, the vendor will duplicate the process and manufacture at the current scale for comparison with NASA-processed materials. Properties testing and arc jet testing will be performed on the vendor-processed materials. Planning for manufacturing large, 1-m x 1-m, panels will begin as well. In FY15, the vendor will then manufacture large panels and the project will build a 2-m x 2-m Manufacturing Demonstration Unit (MDU).

Ablative materials↗
DOE OSTI2025

Lattice-Renormalized Tunneling Models for Superconducting Qubit Materials

We present a lattice-renormalized formalism for configurational tunneling two-level systems (TLS) that overcomes limitations of minimum-energy-path and light-particle models. Derived from the nuclear Hamiltonian, our formulation introduces composite phonon coordinates to capture lattice distortions between degenerate potential wells. This approach resolves deficiencies in prior models and enables accurate computation of tunnel splittings and excitation spectra for hydrogen-based TLS in bcc Nb. Our results bound experimental tunnel splittings and reveal strong anharmonic couplings between tunneling atoms and lattice phonons, establishing a direct link between TLS dynamics and phonon-mediated strain interactions. The formalism further generalizes to multi-level systems (MLS), providing insight into defect-induced decoherence in superconducting qubits and guiding strategies for materials design to suppress TLS-related loss.

Pritchard, P. G. [Northwestern U.]↗
DOE OSTI2017

Bayesian Regression of Thermodynamic Models of Redox Active Materials

Finding a suitable functional redox material is a critical challenge to achieving scalable, economically viable technologies for storing concentrated solar energy in the form of a defected oxide. Demonstrating e ectiveness for thermal storage or solar fuel is largely accomplished by using a thermodynamic model derived from experimental data. The purpose of this project is to test the accuracy of our regression model on representative data sets. Determining the accuracy of the model includes parameter tting the model to the data, comparing the model using di erent numbers of param- eters, and analyzing the entropy and enthalpy calculated from the model. Three data sets were considered in this project: two demonstrating materials for solar fuels by wa- ter splitting and the other of a material for thermal storage. Using Bayesian Inference and Markov Chain Monte Carlo (MCMC), parameter estimation was preformed on the three data sets. Good results were achieved, except some there was some deviations on the edges of the data input ranges. The evidence values were then calculated in a variety of ways and used to compare models with di erent number of parameters. It was believed that at least one of the parameters was unnecessary and comparing evidence values demonstrated that the parameter was need on one data set and not signi cantly helpful on another. The entropy was calculated by taking the derivative in one variable and integrating over another. and its uncertainty was also calculated by evaluating the entropy over multiple MCMC samples. Afterwards, all the parts were written up as a tutorial for the Uncertainty Quanti cation Toolkit (UQTk).

36 MATERIALS SCIENCE↗
DOE OSTI2017

A Bayesian approach to modeling diffraction profiles and application to ferroelectric materials

A new statistical approach for modeling diffraction profiles is introduced, using Bayesian inference and a Markov chain Monte Carlo (MCMC) algorithm. This method is demonstrated by modeling the degenerate reflections during application of an electric field to two different ferroelectric materials: thin-film lead zirconate titanate (PZT) of composition PbZr 0.3 Ti 0.7 O 3 and a bulk commercial PZT polycrystalline ferroelectric. Here, the new method offers a unique uncertainty quantification of the model parameters that can be readily propagated into new calculated parameters.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Quantum Ornstein-Zernike theory for two-temperature two-component plasmas

Laboratory plasma production almost always preferentially heats either the ions or electrons, leading to a two-temperature state. In this state, density functional theory molecular dynamic simulation is the state of the art for modeling bulk material properties. We construct a statistical mechanics model for the two temperature limit that is theoretically consistent with the molecular dynamics method. We proceed to derive the electron-ion multi-temperature quantum Ornstein-Zernike equations for the first time. This allows the construction of a two-temperature two-component plasma model using the average atom from which we can compute bulk material properties at a fraction of the computation time of the two-temperature density functional theory simulation. The accuracy of the model is benchmarked against ion pair correlation and self-diffusion results from ab initio simulation. Here, we proceed to compute the viscosity and ion thermal conductivity as a function of both ion and electron temperature.

Ab initio molecular dynamics↗
DOE OSTI2016

Investigating Accident Tolerant Fuel Concepts using the BISON Fuel Performance Code

There has been an increased interest in research of accident tolerant fuels (ATF) and claddings for use in commercial reactors ever since the events that occurred at the Fukushima Daiichi nuclear power plant in 2011. The economic impact of these events on the nuclear energy sector is significant. As a result, the United States Department of Energy's Office of Nuclear Energy accelerated research in nuclear fuel concepts with enhanced accident tolerance as part of its Fuel Cycle Research and Development (FCRD) Advanced Fuels Campaign (AFC). A report produced by the AFC entitled Light Water Reactor Accident Tolerant Fuel Performance Metrics outlines a set of metrics that can be used to guide selection of promising ATF concepts. Moreover, the report specifies that a down-selection is to occur in the 2016-2017 time frame, at which time the program will move from a proof-of-concept to a proof-of-principle stage with continued research and development into a small set of concepts. Given the time necessary for comprehensive irradiation experiments and post-irradiation examination, it is impossible to perform a complete set of experiments for material characterization. Therefore, the AFC is utilizing computational analysis tools in an effort to understand the proposed materials under a variety of normal operating and accident conditions. For some time, the DOE's Nuclear Energy Advanced Modeling and Simulation (NEAMS) program has been developing computational analysis tools for nuclear fuel simulation. These codes include BISON and Marmot which investigate fuel behavior at the continuum and microstructural scales, respectively. In 2014, NEAMS introduced what it calls High Impact Problems (HIPs) into its program plan. These HIPs are intended to make significant advancements in a particular area of nuclear power research in a short period of time (3 years or less). NEAMS has chosen an ATF project, which emphasizes utilizing BISON and Marmot to model proposed materials, as its first HIP. This summary focuses on the methodology being utilized for investigation of ATF concepts using the BISON fuel performance code. First, we give an overview of the model development for two candidate ATF materials, FeCrAl for cladding and uranium silicide (U{sub 3}Si{sub 2}) for fuel. Then, we present the approach for deciding which simulations are necessary given the importance of such simulations in providing a detailed report into the fuel performance behavior of these materials by the conclusion of the HIP. In absence of experimental data and given the aggressive schedule outlined by the AFC for ATF research and development, computational analysis tools are required. These tools are being used to help guide experiment design and to perform bounding and sensitivity studies to gain valuable information for which experimental data is limited. In support of this effort, models have been incorporated into BISON for simulation of U{sub 3}Si{sub 2} and FeCrAl. Continued material model development and engineering analysis will help address questions related to the performance of these ATF materials under normal operating and accident conditions. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

srlife: A Fast Tool for High Temperature Receiver Design and Analysis

This report describes a tool for estimating the structural service life of tubular, panel solar receivers operating at high temperatures. A complete version of the tool is available as open source software at https://github.com/Argonne-National-Laboratory/srlife and can be installed through the PyPi (https://pypi.org) package manager. Given the basic receiver geometry and the thermal loads on the receiver, the tool provides 1D, 2D, or 3D thermal and structural (single tube and simplified system) analysis and creep-fatigue service life prediction for six metallic alloys – 316H, 800H, Alloy 617, Alloy 740H, and Alloy 230. With the exception of Alloy 230 where the material data is preliminary, the software included a detailed set of models for the materials, well-supported by high temperature experimental test data. The tool is designed for easy integration with a software stack, including solar field and thermohydraulic simulations, for optimizing receiver designs to meet service life and economic targets. The report describes several heuristics that can be applied in srlife to reduce the analysis time by several orders of magnitude but with fairly accurate life estimation when compared with full analysis. The report provides several examples demonstrating the utility of srlife in receiver design. Finally, the report discusses high temperature tests on Alloy 282, collected as part of this project, used to develop and support the material model for that alloy.

47 OTHER INSTRUMENTATION↗
NASA NTRS2001

A Study of Green's Function Methods Applied to Space Radiation Protection

The purpose of this research was to study the propagation of galactic ions through various materials. Galactic light ions result from the break up of heavy ion particles and their propagation through materials is modeled using the one-dimensional Boltzmann equation. When ions enter materials there can occur (i) the interaction of ions with orbital electrons which causes ionization within the material and (ii) ions collide with atoms causing production of secondary particles which penetrate deeper within the material. These processes are modeled by a continuum model. The basic idea is to place a control volume within the material and examine the change in ion flux across this control volume. In this way on can derive the basic equations for the transport of light and heavy ions in matter. Green's function perturbation methods can then be employed to solve the resulting equations using energy dependent nuclear cross sections.

Heinbockel, John H.↗
DOE OSTI2015

Critical thickness of atomically ordered III-V alloys

The critical thickness model is modified with a general boundary energy that describes the change in bulk energy as a dislocation regularly alters the atomic structure of an ordered material. The model is evaluated for dislocations gliding through CuPt-ordered GaInP and GaInAs, where the boundary energy is negative and the boundary is stable. With ordering present, the critical thickness is significantly lowered and remains finite as the mismatch strain approaches zero. The reduction in critical thickness is most significant when the order parameter is greatest and the amount of misfit energy is low. The modified model is experimentally validated for low-misfit GaInP epilayers with varying order parameters using in situ wafer curvature and ex situ cathodoluminescence. With strong ordering, relaxation begins at a lower thickness and occurs at a greater rate, which is consistent with a lower critical thickness and increased glide force. Thus, atomic ordering is an important consideration for the stability of lattice-mismatched devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Electronic Structure Theory and Novel Materials

This grant supported research on electronic structure and materials theory, with focus on three main issues: (i) novel techniques to deal with correlation in the electronic ground-state, (ii) topological materials, (iii) the phase diagram of lattice spin models. Regarding (i), we applied to the homogeneous electron liquid an approach that we previously developed in the context of molecular systems. In this scheme the electronic occupation probabilities and the natural spin orbitals are used to construct an approximate two-body density matrix for the electronic ground-state. Regarding (ii) we used standard electronic structure methods based on density functional theory to model topological materials and interpret experimental observations. Finally, regarding (iii) we further developed a numerical approach to compute the renormalized couplings within real space renormalization group theory in the context of lattice spin models. The main findings were the following. (i) We found that with our approximate two-body density matrix, which works well for small molecules, is not sufficiently accurate for condensed phase systems. Missing a systematic way of improving on the adopted approximations, we decided not to pursue this approach. (ii) We performed two studies. In one, we investigated the influence of Te defects on the topological properties of a WTe2 monolayer, finding that while Te vacancies, even in modest concentration, destroy the topological character, Te adatoms do not, consistent with a recent experiment. In another study, we predicted Weyl semimetal character and strong anomalous Hall effect in the Heusler compensated ferrimagnet Ti2MnAl. (iii) We developed a new Monte Carlo method to do real space renormalization group calculations for lattice spin models. We subsequently extended the scheme to deal with lattice spin models in presence of quenched disorder, finding that the approach can distinguish systems with finite and strong disorder. In the finite disorder case, the method allows one to find with good approximation the critical coupling distribution and the critical exponents.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

A fully coupled thermal–microstructural–mechanical finite element process model for directed energy deposition additive manufacturing of Ti–6Al–4V

A fully coupled thermal–microstructural–mechanical finite element modelling framework is developed to investigate the distortion and residual stresses during directed energy deposition (DED) of multi-phase Ti–6Al–4V alloy. The Johnson–Cook constitutive model is used to predict the yield strength of each phase as a function of strain, strain rate and temperature where the flow stress is calculated by a linear mixing rule based on the volumetric phase fractions. A thin-walled rectangular sample is chosen as the reference geometry and the results are compared with experimentally measured in situ thermal history and distortion data, where a reasonable agreement is achieved. The proposed modelling framework with physics-based material constitutive model provides useful information for a better understanding of process–microstructure–property relations in additive manufacturing by DED.

Tunay, Merve↗