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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 1,099 records · Page 61
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Substitution of Pb with (Li 1/2 Bi 1/2 ) in PbZrO 3 -based antiferroelectric ceramics

PbZrO 3 -based antiferroelectric (AFE) ceramics are promising dielectrics for high-energy-density capacitors due to their reversible phase transitions during charge–discharge cycles. In this work, a new composition series, [Pb 0.93–x La 0.02 (Li 1/2 Bi 1/2 ) x Sr 0.04 ][Zr 0.57 Sn 0.34 Ti 0.09 ]O 3 , with Li + and Bi 3+ substitution of Pb 2+ at x=0 , 0.04, 0.08, 0.12, 0.16 is investigated for the microstructure evolution, ferroelectric (FE) and dielectric properties. It is found that Li + and Bi 3+ substitution can significantly reduce the sintering temperature and simultaneously enhance the dielectric breakdown strength. An ultrahigh energy efficiency (94.0%) and a large energy density (3.22J/cm 3 ) are achieved in the composition of x = 0.12 with a low sintering temperature (1075°C).

36 MATERIALS SCIENCE↗
DOE OSTI2022

Neural Phase Simulation

The Neural Phase Simulation (NPS) is a package of codes for simulating microstructure evolution and accelerated molecular dynamics with deep neural-networks based surrogate models. NPS is designed to offer quantitatively accurate and computationally efficient simulation capabilities by leveraging modern machine-learning techniques. The primary intended use cases of NPS are training neural network surrogate models, though performing simulations on a single node is also supported. The NPS surrogate models can be trained from ground truth simulation methods, which are supposed to be accurate but expensive, such as molecular dynamics, phase field methods, kinetic Monte Carlo and discrete dislocation dynamics.

Zhou, Fei↗
DOE OSTI2023

Viscoplastic selfconsistent (VPSC) code (version 8, open source)

VPSC is a mean-field polycrystal plasticity code for the prediction of the mechanical response and microstructure evolution of polycrystalline aggregates. The VPSC code is the computational realization of the visco-plastic self-consistent theory of polycrystal deformation. Both the theory and details of its numerical implementation were originally reported by R.A. Lebensohn and C.N. Tomé: "A self-consistent approach for the simulation of plastic deformation and texture development of polycrystals: application to Zirconium alloys", Acta Metallurgica et Materialia 41, 2611 (1993). Since then, the VPSC code has experienced several improvements and extensions and it is nowadays extensively used to simulate plastic deformation of polycrystalline aggregates and to interpret experimental evidence on metals, minerals and polymers.

Lebensohn, Ricardo↗
DOE OSTI2024

Swift

Swift is a fast Fourier transform based spectral solver based on the MOOSE framework. It supports GPU accelerated semi-implicit solves of partial differential equations, such as those used for phase field mesoscale microstructure evolution.

Schwen, Daniel [Idaho National Laboratory (INL), I↗
DOE OSTI2023

In situ temperature measurement of a deforming interface with thermoelectricity

Accurate temperature measurement is critical to understanding the thermomechanical conditions and microstructural evolution that materials experience during severe plastic deformation (SPD). Others have previously measured the interface between a non-deforming tool and metal workpiece using thermocouples, infrared measurement, and the thermoelectric principle. Measuring temperature within the deforming material itself, especially at a high-shear deforming interface, has proven to be extremely difficult, thus limiting the application of these measurements to fundamental SPD research. In this study, the thermoelectric principle is used to directly measure temperature at the interface between copper and nickel billets undergoing SPD. This is done by utilizing the deforming materials themselves as two halves of a thermocouple junction. The spatial resolution of this measurement is shown via microscopy to be less than 1 micron. Temperature changes are sensed almost instantly, with time delays on the order of the data logger frequency (0.01 seconds). Process variations that are both very brief (<0.05 seconds) and minute (<3°C) are able to be detected by this method.

Taysom, Brandon Scott↗
DOE OSTI2025

An Instrumented Capsule Design to Measure Thermal Conductivity in Miniature UO2 Specimens

Numerous separate effects irradiations of miniature nuclear fuel specimens have been conducted in the High Flux Isotope Reactor (HFIR) under the experimental platform designated as MiniFuel. MiniFuel is a static irradiation capability in which microstructural evolution and fuel performance phenomena are observed during postirradiation examination thereby offering a snapshot of the terminal fuel characteristics. This approach inherently requires fielding an irradiation where the experimental conditions are determined using predictive models and the pertinent outcomes are measured at the end of the test. Static irradiations can provide useful insights to the relationships between fuel performance and the pivotal irradiation conditions, namely temperature and burnup, but the ability to monitor fuel performance in situ would further support fuel development and qualification. To this end, an instrumented experiment design is being developed at Oak Ridge National Laboratory to capture thermal conductivity degradation and fission gas release during HFIR irradiation. These phenomena will be monitored using unique capsule designs that each target a different phenomenon. This paper details the thermal conductivity capsule (TCC) design and its expected performance envelope as determined using computer models. Each TCC will contain a miniature UO2 disc specimen (~0.5 mm thick × 5 mm diameter) sandwiched between metallic slugs with embedded thermocouples. The coupling of in situ temperature measurements, known thermal conductivity of the metallic components, and heat generation rates computed using high-fidelity neutronics models make the thermal conductivity measurement possible. This paper describes the reactor physics and heat transfer models used to predict the capsule’s performance and the methodology for calculating the fuel specimen’s thermal conductivity from the thermocouple measurements.

Gorton, Jacob [ORNL] (ORCID:0000000269806083)↗
DOE OSTI2018

Pattern formation during electrochemical and liquid metal dealloying

Dealloying has evolved from a problematic corrosion process to a versatile tool for scalable fabrication of nanostructured metals. While the original, and majority of, work in the area has focused on electrochemical dealloying, a powerful variation of dealloying—liquid metal dealloying—has recently gained popularity. This process relies on a melt to carry out selective dissolution, replacing the traditional electrolyte solution. While electrolytes and molten metals are both suitable dealloying media, they can lead to very different morphologies. In this article, we compare and contrast what is known about the microscale physics and chemistry controlling microstructural evolution in electrochemical and liquid metal dealloying. Here, we conclude that the core phenomenology of porosity evolution—a competition between dissolution and interface diffusion—is similar in both dealloying processes, but that the relative magnitudes of these two processes control interfacial pattern formation.

McCue, Ian↗
DOE OSTI2021

Deformation and fracture characteristics of zirconium plate produced via ultrasonic additive manufacturing

Abstract The microstructural evolution, deformation modes, and fracture mechanisms of zirconium plate produced using ultrasonic additive manufacturing (UAM) are presented. In addition to conventional tensile testing techniques, digital image correlation captured highly variable strain accumulation in specimens loaded perpendicular or parallel to the build height (Z). When tested in parallel to Z, delamination at prior foil/foil interfaces creates strain localization noticeable in strain rate maps, whereas specimens loaded perpendicular to Z illustrate conventional strain hardening until necking accelerates delamination. Although bond strengths are statistically and spatially variable, in situ electron backscattering diffraction tests illustrate the ability for grains near interfaces to accommodate strain with twinning and slip modes consistent with conventionally produced zirconium alloys. Finally, mixtures of ductile and delamination-induced fracture highlight the interface-driven failure modes of UAM zirconium plate in the as-built condition. Graphic abstract

36 MATERIALS SCIENCE↗
DOE OSTI2017

A thermal conductivity model for U-­Si compounds

U 3 Si 2 is a candidate for accident tolerant nuclear fuel being developed as an alternative to UO 2 in commercial light water reactors (LWRs). One of its main benefits compared to UO 2 is higher thermal conductivity that increases with temperature. This increase is contrary to UO 2 , for which the thermal conductivity decreases with temperature. The reason for the difference is the electronic origin of thermal conductivity in U 3 Si 2 , as compared to the phonon mechanism responsible for thermal transport in UO 2 . The phonon thermal conductivity in UO 2 is unusually low for a fluorite oxide due to the strong interaction with the spins in the paramagnetic phase. The thermal conductivity of U 3 Si 2 as well as other U-­Si compounds has been measured experimentally [1-­4]. However, for fuel performance simulations it is also critical to model the degradation of the thermal conductivity due to damage and microstructure evolution caused by the reactor environment (irradiation and high temperature). For UO 2 this reduction is substantial and it has been the topic of extensive NEAMS research resulting in several publications [5, 6]. There are no data or models for the evolution of the U 3 Si 2 thermal conductivity under irradiation. We know that the intrinsic thermal conductivities of UO 2 (semi-conductor) and U 3 Si 2 (metal) are very different, and we do not necessarily expect the dependence on damage to be the same either, which could present another advantage for the silicide fuel. In this report we summarize the first step in developing a model for the thermal conductivity of U-­Si compounds with the goal of capturing the effect of damage in U 3 Si 2 . Next year, we will focus on lattice damage. We will also attempt to assess the impact of fission gas bubbles.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Study of High Fluence Radiation-induced Swelling and Hardening under Light Water Reactor Conditions

This report documents a comprehensive model that has been developed to enable simulations of microstructural evolution under the irradiation conditions typical of light water reactor (LWR) internal components. The model, which accounts cascade production of point defects and vacancy, interstitial faulted dislocation loops, interstitial clusters migrating one-dimensionally and the evolution of the network dislocation structure, has been parameterized to account damage accumulation in austenitic stainless steels. Nucleation and growth of an ensemble of cavities is based on accounting the residual and produced by irradiation He atoms and existence of the dislocation and production biases. Additional applications and potential future developments for the model are also discussed.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Accelerated Irradiations for High Dose Microstructures in Fast Reactor Alloys

The objective of this project is to determine the extent to which high dose rate, self-ion irradiation can be used as an accelerated irradiation tool to understand microstructure evolution at high doses and temperatures relevant to advanced fast reactors. We will accomplish the goal by evaluating phase stability and swelling of F-M alloys relevant to SFR systems at very high dose by combining experiment and modeling in an effort to obtain a quantitative description of the processes at high and low damage rates.

36 MATERIALS SCIENCE↗
DOE OSTI2017

3D Microstructural Characterization of Uranium Oxide as a Surrogate Nuclear Fuel: Effect of Oxygen Stoichiometry on Grain Boundary Distributions

The initial microstructure of an oxide fuel can play a key role in its performance. At low burn-ups, the diffusion of fission products can depend strongly on grain size and grain boundary (GB) characteristics, which in turn depend on processing conditions and oxygen stoichiometry. Serial sectioning techniques using Focused Ion Beam were developed to obtain Electron Backscatter Diffraction (EBSD) data for depleted UO2 pellets that were processed to obtain 3 different oxygen stoichiometries. The EBSD data were used to create 3D microstructure reconstructions and to gather statistical information on the grain and GB crystallography, with emphasis on identifying the character (twist, tilt, mixed) for GBs that meet the Coincident Site Lattice (CSL) criterion as well as GBs with the most common misorientation angles. Data on dihedral angles at triple points were also collected. The results were compared across different samples to understand effects of oxygen content on microstructure evolution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Prediction of Thermal Transport Properties of Materials with Microstructural Complexity

This project aims at overcoming the major obstacle standing in the way of progress in dynamic multiscale simulation, which is the lack of a concurrent atomistic-continuum method that allows phonons, heat and defects to pass through the atomistic-continuum interface. The research has led to the development of a concurrent atomistic-continuum (CAC) methodology for multiscale simulations of materials microstructural, mechanical and thermal transport behavior. Its efficacy has been tested and demonstrated through simulations of dislocation dynamics and phonon transport coupled with microstructural evolution in a variety of materials and through providing visual evidences of the nature of phonon transport, such as showing the propagation of heat pulses in single and polycrystalline solids is partially ballistic and partially diffusive. In addition to providing understanding on phonon scattering with phase interface and with grain boundaries, the research has contributed a multiscale simulation tool for understanding of the behavior of complex materials and has demonstrated the capability of the tool in simulating the dynamic, in situ experimental studies of nonequilibrium transient transport processes in material samples that are at length scales typically inaccessible by atomistically resolved methods.

36 MATERIALS SCIENCE↗
DOE OSTI2017

New Oxide Materials for an Ultra High Temperature Environment

In this project, a new oxide material, Hf 6 Ta 2 O 17 has been successfully synthesized by the controlled oxidization of Hf-Ta alloys. This oxide exhibits good oxidation resistance, high temperature phase stability up to more than 2000°C, low thermal conductivity and thus could serve as a component or a coating material in an ultrahigh temperature environment. We have examined the microstructure evolution and phase formation sequence during the oxidation exposure of Hf-Ta alloys at 1500°C and identified that the oxidation of a Hf-26.7atomic %Ta alloy leads to the formation of a single phase adherent Hf 6 Ta 2 O 17 with a complex atomic structure i.e. superstructure. The overall reactive diffusion pathway is consistent with the calculated Hf-Ta-O ternary phase diagram. Besides the synthesis of Hf 6 Ta 2 O 17 superstructure by oxidizing Hf-Ta alloys, we have also developed a synthesis method based upon the reactive sintering of the correct ratios of mixed powders of HfO 2 and Ta 2 O 5 and verified the low thermal conductivity of Hf 6 Ta 2 O 17 superstructure on these samples. We have completed a preliminary analysis of the oxidation kinetics for Hf 6 Ta 2 O 17 , which shows an initial parabolic oxidation kinetics.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Heat Treatment of Iron-Carbon Alloys in a Magnetic Field (Phase 2)

Thermomagnetic processing was shown to shift the phase transformation temperatures and therefore microstructural evolution in the high performance engine valve spring 9254 steel alloy by applying a high magnetic field during cooling. These effects would be anticipated to improve performance such as high cycle fatigue as demonstrated in prior projects. Thermomagnetic processing of gears and crank shafts was constrained by the size of the prototype equipment currently available at ORNL. However, the commercial procurement viability of production scale 9-Tesla, 16-inch diameter bore thermomagnetic processing equipment for truck idler gears up to ~11-inch diameter and potential crank shaft applications was shown, as multiple superconducting magnet manufacturing companies (in conjunction with an induction heat treating company, AjaxTOCCO Magnethermic) offered cryogen-free or cryocooler equipment designs to Cummins.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Multiscale Modeling of Deformation, Fracture and Failure of Fusion Materials and Structures Final Report

The main objective of the research performed at UCLA under grant number DE-FG02-03ER54708 was to develop a physical understanding of the underlying mechanisms that control high-temperature deformation and fracture of fusion structural materials. The key aspect is the synergistic interaction between thermo-mechanical damage phenomena (e.g. creep, fatigue, and fracture), and irradiation damage phenomena (helium and hydrogen bubbles, and irradiation-induced defects). Another thrust area of the research was on the development of constitutive equations for the mechanical behavior of irradiated structures in fusion components (mainly the First Wall and Plasma-Facing components), and in utilizing them in descriptions in large-scale Finite Element Modeling of fusion structures. A parallel experimental effort on thermo-mechanical and plasma-induced damage is designed to validate and confront the developed theoretical and computational predictions. The models have been experimentally validated through experimental tests in simulated plasma transients on specially-designed W samples. This grant started at UCLA on November 14, 2003 and has had successive continuations till November 14, 2017. Research performed under the grant was to develop a range of hierarchical models for the post-elastic deformation, fracture and failure of fusion structural materials. The developed multiscale modeling approach has been based on rigorous mathematical, physical, and computational methods at the forefront of computational materials science. At the fundamental and smallest length scale (nm-μm), we developed advanced rate theory and Monte Carlo approaches to model microstructure evolution, non-equilibrium phase transformations, and dislocation-defect interactions. Microscopic and mesoscopic models of radiation hardening, ductile-to-brittle-transition, post-elastic deformation, plastic instabilities, and fracture processes are based on Dislocation Dynamics (DD) and Grain Growth Dynamics (GGD). At the continuum level, we focused on modeling fracture and failure mechanisms for Virtual Integrated Testing (VISTA), and for understanding the limits of both materials-by-design versus structural component design through advancing the new approach of multiscale-multiphysics. The overall research has been strongly coupled with the U.S. national experimental program to ascertain and verify the range of investigated phenomena. In the following, we give a summary of research progress supported by this grant since its inception till November 14, 2017. Detailed research results are available in our publications, listed in the publications section of this report.

36 MATERIALS SCIENCE↗
DOE OSTI2017

FY 2017-Influence of Sodium Environment on the Tensile Properties of Advanced Alloys

This report provides an update on the understanding of the effects of sodium exposures on tensile properties of advanced alloy 709 in support of the design and operation of structural components in sodium-cooled fast reactors (SFRs). The report is a Level 3 deliverable in FY17 (M3AT-17AN1602093), under the Work Package AT-17AN160209, “Sodium Compatibility” performed by Argonne National Laboratory (ANL), as part of Advanced Reactor Technologies Program. Three laboratory-size heats of Alloy 709 austenitic steel were investigated in liquid sodium environments at 550-650°C to understand its corrosion behaviour, microstructural evolution, and tensile properties. In addition, a commercial scale heat has been produced and hot-rolled into plates.

36 MATERIALS SCIENCE↗
DOE OSTI2018

AOI [3]: Smart Refractory Sensor Systems for Wireless Monitoring of Temperature, Health, and Degradation of Slagging Gasifiers

The objective of the work was to develop refractory “smart bricks”, which would contain embedded temperature, strain/stress, and spallation sensors throughout the volume of highchromia (-Cr 2 O 3 ) refractory brick. The proposed work included work to interconnect the sensors to the reactor exterior, where the sensor signals may be processed by low-power electronics and transmitted wirelessly to a central processing hub. The data processing and wireless transmitter hardware was specifically designed to be isolated (with low power consumption) and to be adaptable to future implementation of energy-harvesting strategies for extended life. Finally, the collected data was incorporated into a model to estimate refractory degradation, a technique that could help monitor the health of the refractory in real-time. The long-term goal of this program was to demonstrate high-temperature, wireless sensor arrays for in situ three-dimensional (3-D) refractory monitoring or mapping for slagging gasification systems. The research was in collaboration with HarbisonWalker International (HWI) Technology Center in West Mifflin, PA. HWI is a leading developer and manufacturer of ceramic refractory products for high-temperature applications. The work completed focused on the following areas: 1) Investigation of the chemical stability, microstructural evolution, grain growth kinetics, degree of homogeneity (quantitative image analysis), and electrical properties of refractory oxide-silicide composites at temperatures between 750-1450ºC; 2) Fabrication of silicide-alumina composite and oxide thermocouples and thermistor preforms and the development of techniques to embed them into high-chromia refractory bricks to form “smart bricks”; 3) Utilization of commercial off-the-shelf discrete components to prototype circuits for interfacing between smart brick sensors and the wireless sensor network. The prototypes were then used to design an integrated circuit for thermistor, thermocouple, and capacitive-based smart brick sensor interfacing; 4) Interfacing of the smart bricks with embedded sensors with wireless motes thus yielding a complete signal chain. This end-to-end data collection system was tested on a furnace heated to 1350°C; 5) Development of a slag penetration model and a nonlinear unknown input filter for the data from the embedded sensors for estimating temperature and extent of slag penetration.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗