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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 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Experimental studies of Micro- and Nano-grained UO 2 : Grain Growth Behavior, Sufrace Morphology, and Fracture Toughness

This activity is supported by the US Nuclear Energy Advanced Modeling and Simulation (NEAMS) Fuels Product Line (FPL) and aims at providing experimental data for the validation of the mesoscale simulation code MARMOT. MARMOT is a mesoscale multiphysics code that predicts the coevolution of microstructure and properties within reactor fuel during its lifetime in the reactor. It is an important component of the Moose-Bison-Marmot (MBM) code suite that has been developed by Idaho National Laboratory (INL) to enable next generation fuel performance modeling capability as part of the NEAMS Program FPL. In order to ensure the accuracy of the microstructure-based materials models being developed within the MARMOT code, extensive validation efforts must be carried out. In this report, we summarize the experimental efforts in FY16 including the following important experiments: (1) in-situ grain growth measurement of nano-grained UO 2 ; (2) investigation of surface morphology in micrograined UO 2 ; (3) Nano-indentation experiments on nano- and micro-grained UO 2 . The highlight of this year is: we have successfully demonstrated our capability to in-situ measure grain size development while maintaining the stoichiometry of nano-grained UO 2 materials; the experiment is, for the first time, using synchrotron X-ray diffraction to in-situ measure grain growth behavior of UO 2 .

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1994

Modeling of outgassing and matrix decomposition in carbon-phenolic composites

Work done in the period Jan. - June 1994 is summarized. Two threads of research have been followed. First, the thermodynamics approach was used to model the chemical and mechanical responses of composites exposed to high temperatures. The thermodynamics approach lends itself easily to the usage of variational principles. This thermodynamic-variational approach has been applied to the transpiration cooling problem. The second thread is the development of a better algorithm to solve the governing equations resulting from the modeling. Explicit finite difference method is explored for solving the governing nonlinear, partial differential equations. The method allows detailed material models to be included and solution on massively parallel supercomputers. To demonstrate the feasibility of the explicit scheme in solving nonlinear partial differential equations, a transpiration cooling problem was solved. Some interesting transient behaviors were captured such as stress waves and small spatial oscillations of transient pressure distribution.

Mcmanus, Hugh L.↗
DOE OSTI2021

Phase Stability of Yttrium Titanium Oxide

This proposed study aims at elevating Idaho National Laboratory (INL)’s portfolio in nuclear material research on two major fronts: 1) expanding INL’s material characterization capabilities to provide holistic microstructural and microchemical characterization ranging from atomic scale to millimeter scale, and 2) filling the knowledge gap on the effect of microstructural evolution on material phase stability at extreme conditions resembling those inside nuclear reactors, using Yttrium-Titanium-Oxide (YTO) as a model material. Previous research indicated the kinetics of phase transition of YTO materials varies between bulk samples and powder samples, suggesting that microstructural characteristics such as defect, micro-strain, and crystallite size could play a significant role in phase transition. The effect of crystallite size on the thermodynamics of phase transition has been well documented for other ceramic materials at nanometer crystallite size, with potential impacts from surface and strain energy and defects. In this proposed study, we will perform microstructural (micro-strain, crystallite size, defects, phase) and microchemical (elemental mapping) analyses through in-situ high temperature measurements using X-ray diffraction (XRD; at millimeter scale for powder and bulk samples) and transmission electron microscopy (TEM, at nanometer scale and atomic scale for powder and thin foil samples), to provide a comprehensive view of the effect of microstructural and microchemical evolution on phase transition and phase stability of YTO materials. These findings will also establish a roadmap and provide new insights on the phase stability of other materials that are critical to nuclear energy and other renewable energy infrastructure. Besides advancing our understanding of this fundamental material science question, this project will also enable the development of state-of-the-art material characterization capabilities at INL/MFC for microstructural and microchemical analysis at high temperature conditions. The new collaboration between the High-Resolution Materials Characterization group at INL and the Electron Microscopy group at the University of Florida (UF) in this project will open the possibilities for more fruitful and synergetic cutting-edge nuclear material research in the future.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Defect Genome of Cubic Perovskites for Fuel Cell Applications

Heterogeneities such as point defects, inherent to material systems, can profoundly influence material functionalities critical for numerous energy applications. This influence in principle can be identified and quantified through development of large defect data sets which we call the defect genome, employing high-throughput ab initio calculations. However, high-throughput screening of material models with point defects dramatically increases the computational complexity and chemical search space, creating major impediments toward developing a defect genome. In this paper, we overcome these impediments by employing computationally tractable ab initio models driven by highly scalable workflows, to study formation and interaction of various point defects (e.g., O vacancies, H interstitials, and Y substitutional dopant), in over 80 cubic perovskites, for potential proton-conducting ceramic fuel cell (PCFC) applications. The resulting defect data sets identify several promising perovskite compounds that can exhibit high proton conductivity. Furthermore, the data sets also enable us to identify and explain, insightful and novel correlations among defect energies, material identities, and defect-induced local structural distortions. Finally, such defect data sets and resultant correlations are necessary to build statistical machine learning models, which are required to accelerate discovery of new materials.

30 DIRECT ENERGY CONVERSION↗
NASA NTRS1995

Buffeting tests in a cryogenic windtunnel

Measurements of wing buffeting, using root strain gages, were made in the NASA Langley 0.3 m cryogenic wind tunnel to refine techniques which will be used in larger cryogenic facilities such as the United States National Transonic Facility (NTF) and the European Transonic Wind Tunnel (ETW). The questions addressed included the relative importance variations in frequency parameter and Reynolds number, the choice of model material (considering both stiffness and damping) and the effects of static aeroelastic distortion. The main series of tests was made on three half models of slender 65 deg delta wings with a sharp leading edge. The three delta wings had the same planform but widely differing bending stiffnesses and frequencies (obtained by varying both the material and the thickness of the wings). It was known that the steady flow on this configuration would be insensitive to variations in Reynolds number. On this wing at vortex breakdown the spectrum of the unsteady excitation is unusual, having a sharp peak at particular frequency parameter. Additional tests were made on one unswept half-wing of aspect ratio 1.5 with an NPL 9510 aerofoil section, known to be sensitive to variations in Reynolds number at transonic speeds. The test Mach numbers were M = 0.21 and 0.35 for the delta wings and to M = 0.30 for the unswept wing. On this wing the unsteady excitation spectrum is fairly flat (as on most wings). Hence correct representation of the frequency parameter is not particularly important.

Mabey, D. G.↗
DOE OSTI2019

A framework for optimizing oxygen vacancy formation in doped perovskites

Perovskite materials are being considered for a variety of applications due to their demonstrated capacity to rapidly transport lattice oxygen. Importantly, controlling the dopant concentration in the perovskite lattice has been shown to tune the oxygen vacancy formation energy, an important descriptor for oxygen ion diffusivity. In this work, we utilize BaFe 1-x In x O 3-δ as a model perovskite for investigating the role that atomic-scale patterns of substitutional doping at the B site has on the formation of oxygen vacancies. Using this model material, we demonstrate a framework for evaluating the atomic-scale properties of possible dopant motifs exhibited within a doped perovskite lattice. For each relevant motif, we calculate via density functional theory the oxygen excess energy, which is a robust descriptor for evaluating the bulk oxide ion diffusion. Here, we then formulate and solve a mathematical optimization model to identify patterns of dopant placement that yield materials with desirable properties. These results provide optimistic targets for material performance and may inform future material synthesis efforts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Preliminary Experimental Results in Support of the Development of EPP and SMT Design Methods and Viscoplastic Model for A709

The ASME code qualification effort for Alloy 709 (A709) is currently underway to qualify it for Class A construction in the American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code, Section III, Division 5. The United States (U.S.) Department of Energy (DOE) national laboratories are collaborating in the advanced materials development initiative to investigate the mechanical performance of A709 in support of its code qualification. As part of the A709 code qualification effort, this report summarizes ORNL’s initial experimental findings that support the integration of A709 into the elastic-perfectly plastic (EPP) strain limits code case. It also covers thermomechanical fatigue testing conducted to develop viscoelastic material models, along with the preliminary results of creep-fatigue experiments at 816°C using the Simplified Model Test (SMT) method.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Electronic coarse graining enhances the predictive power of molecular simulation allowing challenges in water physics to be addressed

One key factor that limits the predictive power of molecular dynamics simulations is the accuracy and transferability of the input force field. Force fields are challenged by heterogeneous environments, where electronic responses give rise to biologically important forces such as many-body polarisation and dispersion. The importance of polarisation in the condensed phase was recognised early on, as described by Cochran in 1959 [Philosophical Magazine 4 (1959) 1082–1086] [32]. Currently in molecular simulation, dispersion forces are treated at the two-body level and in the dipole limit, although the importance of three-body terms in the condensed phase was demonstrated by Barker in the 1980s [Phys. Rev. Lett. 57 (1986) 230–233] [72]. One approach for treating both polarisation and dispersion on an equal basis is to coarse grain the electrons surrounding a molecular moiety to a single quantum harmonic oscillator (cf. Hirschfelder, Curtiss and Bird 1954 [The Molecular Theory of Gases and Liquids (1954)] [37]). The approach, when solved in strong coupling beyond the dipole limit, gives a description of long-range forces that includes two- and many-body terms to all orders. In the last decade, the tools necessary to implement the strong coupling limit have been developed, culminating in a transferable model of water with excellent predictive power across the phase diagram. Transferability arises since the environment automatically identifies the important long range interactions, rather than the modeler through a limited set of expressions. Here, we discuss the role of electronic coarse-graining in predictive multiscale materials modelling and describe the first implementation of the method in a general purpose molecular dynamics software: QDO-MD. - Highlights: • Electronic coarse graining unites many-body dispersion and polarisation beyond the dipole limit. • It consists of replacing the electrons of a molecule using a quantum harmonic oscillator, called a Quantum Drude Oscillator. • We present the first general implementation of Quantum Drude Oscillators in the molecular dynamics package QDO-MD. • We highlight the successful construction of a new, transferable molecular model of water: QDO-water. - Graphical abstract:.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Initial Verification and Validation Assessment for VERA

The Virtual Environment for Reactor Applications (VERA) code suite is assessed in terms of capability and credibility against the Consortium for Advanced Simulation of Light Water Reactors (CASL) Verification and Validation Plan (presented herein) in the context of three selected challenge problems: CRUD-Induced Power Shift (CIPS), Departure from Nucleate Boiling (DNB), and Pellet-Clad Interaction (PCI). Capability refers to evidence of required functionality for capturing phenomena of interest while capability refers to the evidence that provides confidence in the calculated results. For this assessment, each challenge problem defines a set of phenomenological requirements against which the VERA software is assessed. This approach, in turn, enables the focused assessment of only those capabilities relevant to the challenge problem. The evaluation of VERA against the challenge problem requirements represents a capability assessment. The mechanism for assessment is the Sandia-developed Predictive Capability Maturity Model (PCMM) that, for this assessment, evaluates VERA on 8 major criteria: (1) Representation and Geometric Fidelity, (2) Physics and Material Model Fidelity, (3) Software Quality Assurance and Engineering, (4) Code Verification, (5) Solution Verification, (6) Separate Effects Model Validation, (7) Integral Effects Model Validation, and (8) Uncertainty Quantification. For each attribute, a maturity score from zero to three is assigned in the context of each challenge problem. The evaluation of these eight elements constitutes the credibility assessment for VERA.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2018

Updated Verification and Validation Assessment for VERA

The Virtual Environment for Reactor Applications (VERA) code suite is assessed in terms of capability and credibility against the Consortium for Advanced Simulation of Light Water Reactors (CASL) Verification and Validation Plan (presented herein) in the context of three selected challenge problems: CRUD-Induced Power Shift (CIPS), Departure from Nucleate Boiling (DNB), and Pellet-Clad Interaction (PCI). Capability refers to evidence of required functionality for capturing phenomena of interest while credibility refers to the evidence that provides confidence in the calculated results. For this assessment, each challenge problem defines a set of phenomenological requirements against which the VERA software is assessed. This approach, in turn, enables the focused assessment of only those capabilities relevant to the challenge problem. The evaluation of VERA against the challenge problem requirements represents a capability assessment. The mechanism for assessment is the Sandia-developed Predictive Capability Maturity Model (PCMM) that, for this assessment, evaluates VERA on 8 major criteria: (1) Representation and Geometric Fidelity, (2) Physics and Material Model Fidelity, (3) Software Quality Assurance and Engineering, (4) Code Verification, (5) Solution Verification, (6) Separate Effects Model Validation, (7) Integral Effects Model Validation, and (8) Uncertainty Quantification. For each attribute, a maturity score from zero to three is assigned in the context of each challenge problem. The evaluation of these eight elements constitutes the credibility assessment for VERA.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2021

Accelerating Finite-Temperature Kohn-Sham Density Functional Theory with Deep Neural Networks

We present a numerical modeling workflow based on machine learning (ML) which reproduces the total energies produced by Kohn-Sham density functional theory (DFT) at finite electronic temperature to within chemical accuracy at negligible computational cost. Based on deep neural networks, our workflow yields the local density of states (LDOS) for a given atomic configuration. From the LDOS, spatially-resolved, energy-resolved, and integrated quantities can be calculated, including the DFT total free energy, which serves as the Born-Oppenheimer potential energy surface for the atoms. We demonstrate the efficacy of this approach for both solid and liquid metals and compare results between independent and unified machine-learning models for solid and liquid aluminum. Our machine-learning density functional theory framework opens up the path towards multiscale materials modeling for matter under ambient and extreme conditions at a computational scale and cost that is unattainable with current algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Updated Verification and Validation Assessment for VERA

The Virtual Environment for Reactor Applications (VERA) code suite is assessed in terms of capability and credibility against the Consortium for Advanced Simulation of Light Water Reactors (CASL) Verification and Validation Plan (presented herein) in the context of three selected challenge problems: CRUD-Induced Power Shift (CIPS), Departure from Nucleate Boiling (DNB), and Pellet-Clad Interaction (PCI). Capability refers to evidence of required functionality for capturing phenomena of interest while credibility refers to the evidence that provides confidence in the calculated results. For this assessment, each challenge problem defines a set of phenomenological requirements against which the VERA software is assessed. This approach, in turn, enables the focused assessment of only those capabilities relevant to the challenge problem. The evaluation of VERA against the challenge problem requirements represents a capability assessment. The mechanism for assessment is the Sandia-developed Predictive Capability Maturity Model (PCMM) that, for this assessment, evaluates VERA on 8 major criteria: (1) Representation and Geometric Fidelity, (2) Physics and Material Model Fidelity, (3) Software Quality Assurance and Engineering, (4) Code Verification, (5) Solution Verification, (6) Separate Effects Model Validation, (7) Integral Effects Model Validation, and (8) Uncertainty Quantification. For each attribute, a maturity score from zero to three is assigned in the context of each challenge problem. The evaluation of these eight elements constitutes the credibility assessment for VERA.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS2011

Response of Honeycomb Core Sandwich Panel with Minimum Gage GFRP Face-Sheets to Compression Loading After Impact

A compression after impact study has been conducted to determine the residual strength of three sandwich panel constructions with two types of thin glass fiber reinforced polymer face-sheets and two hexagonal honeycomb Nomex core densities. Impact testing is conducted to first determine the characteristics of damage resulting from various impact energy levels. Two modes of failure are found during compression after impact tests with the density of the core precipitating the failure mode present for a given specimen. A finite element analysis is presented for prediction of the residual compressive strength of the impacted specimens. The analysis includes progressive damage modeling in the face-sheets. Preliminary analysis results were similar to the experimental results; however, a higher fidelity core material model is expected to improve the correlation.

McQuigg, Thomas D.↗
DOE OSTI2017

Constitutive modeling of the dynamic-tensile-extrusion test of PTFE

Use of polymers in defense, aerospace and industrial applications under extreme loading conditions makes prediction of the behavior of these materials very important. Crucial to this is knowledge of the physical damage response in association with phase transformations during loading and the ability to predict this via multi-phase simulation accounting for thermodynamical non-equilibrium and strain rate sensitivity. The current work analyzes Dynamic-Tensile-Extrusion (Dyn-Ten-Ext) experiments on polytetrafluoroethylene (PTFE). In particular, the phase transition during loading and subsequent tension are analyzed using a two-phase rate sensitive material model implemented in the CTH hydrocode. The calculations are compared with experimental high-speed photography. Deformation patterns and their link with changing loading modes are analyzed numerically and correlated to the test observations. It is concluded that the phase transformation is not as critical to the response of PTFE under Dyn-Ten-Ext loading as it is during the Taylor rod impact testing.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Multi-Dimensional Simulation of LWR Fuel Behavior in the BISON Fuel Performance Code

Nuclear fuel operates in an extreme environment that induces complex multiphysics phenomena occurring over distances ranging from inter-atomic spacing to meters, and times scales ranging from microseconds to years. To simulate this behavior requires a wide variety of material models that are often complex and nonlinear. The recently developed BISON code represents a powerful fuel performance simulation tool based on its material and physical behavior capabilities, finite-element versatility of spatial representation, and use of parallel computing. The code can operate in full three dimensional (3D) mode, as well as in reduced two dimensional (2D) modes, e.g., axisymmetric radial-axial (R-Z) or plane radial-circumferential (R-θ), to suit the application and to allow treatment of global and local effects. A BISON case study was used in this paper to illustrate analysis of Pellet Clad Mechanical Interaction failures from manufacturing defects using combined 2D and 3D analyses. The analysis involved commercial fuel rods and demonstrated successful computation of metrics of interest to fuel failures, including cladding peak hoop stress and strain energy density. Finally, in comparison with a failure threshold derived from power ramp tests, results corroborate industry analyses of the root cause of the pellet-clad interaction failures and illustrate the importance of modeling 3D local effects around fuel pellet defects, which can produce complex effects including cold spots in the cladding, stress concentrations, and hot spots in the fuel that can lead to enhanced cladding degradation such as hydriding, oxidation, CRUD formation, and stress corrosion cracking.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Exploring the Feasibility of INCONEL® ALLOY 740H® for Power Plant Headers: Integrating Machine Learning with Computational Fluid Dynamics (CFD)

This keynote presentation explores the behavior of headers—essential components of pipeline systems—using ANSYS simulation software and machine learning techniques. The study aims to predict the thermal and mechanical performance of headers under diverse conditions through both steady-state and transient simulations. We investigate critical parameters such as heat transfer coefficient, fluid velocity, and temperature to optimize header design. Conducted as part of a DOE project led by NCAT in collaboration with UNC Charlotte, this research encompasses multiple key topics. The initial section focuses on the behavior of header systems under steady-state conditions using ANSYS simulation. It underscores the importance of headers in industrial infrastructure, especially in the energy sector, and examines the implications of material selection and flow direction on heat transfer dynamics. Methodologically, we employ Computational Fluid Dynamics (CFD) analysis through ANSYS, detailing the development of models, material properties, geometry specifications, boundary conditions, and meshing strategies. Our simulations explore various operational parameters, including temperature and mass flow rates, crucial for predicting heat transfer coefficients and enhancing header design. Results from the study include parametric investigations into mesh sensitivity, viscosity model evaluations, and the effects of heat transfer locations, all validated against theoretical calculations. We conclude with insights on mesh optimization, the suitability of viscosity models, and recommendations for future research aimed at improving header system efficiency and sustainability in industrial applications.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2017

Peridynamic Theory as a New Paradigm for Multiscale Modeling of Sintering

Sintering is a component fabrication process in which powder is compacted by pressing or some other means and then held at elevated temperature for a period of hours. The powder grains bond with each other, leading to the formation of a solid component with much lower porosity, and therefore higher density and higher strength, than the original powder compact. In this project, we investigated a new way of computationally modeling sintering at the length scale of grains. The model uses a high-fidelity, three-dimensional representation with a few hundred nodes per grain. The numerical model solves the peridynamic equations, in which nonlocal forces allow representation of the attraction, adhesion, and mass diffusion between grains. The deformation of the grains is represented through a viscoelastic material model. The project successfully demonstrated the use of this method to reproduce experimentally observed features of material behavior in sintering, including densification, the evolution of microstructure, and the occurrence of random defects in the sintered solid.

36 MATERIALS SCIENCE↗