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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 1,261 records · Page 70
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Corrosion of Rare-Earth Disilicate Environmental Barrier Coatings in Gas Turbine Environments—Part 2: Microstructure Model

A model for the volatization of ytterbium disilicate (YbDS) by water vapor is developed. The new model is based on the Deal & Grove theory of the thermal oxidation of silicon [1], generalized here to account for the multi-step, second-order chemical reactions for silica depletion, multi-component mixture effects, and the unsteady porous microstructural evolution of the corroded inner zone. With the new model, the fundamental kinetic rate and standard porous media parameters are determined using the atmospheric steam jet impingement experiment of Ridley & Opila [2] and compared to results from the original Deal & Grove model. Fixing the input parameters in each respective model, a validation study (blind prediction) is presented for the high Reynolds number (1 × 105) and high pressure (14.7 atm) burner rig experiment of Wan et al. [3].

Cha, Chong M [Rolls Royce]↗
DOE OSTI2021

A Discussion of Strength Reduction Factor Development for Thermal Aging Effect on Nuclear Structural Alloys

In consideration of structural alloy property deterioration during long-term exposure to elevated temperatures, the yield and ultimate tensile strength reduction factors are provided in the Boiler and Pressure Vessel Code Section III for nuclear reactor component design and operation analysis. Because the Gen IV reactor requirement of 40 ~ 60 years of service life makes it difficult to acquire such long exposure test data for developing the reduction factors, they must be derived from test data with relatively short exposure by predictive methods considered to be reasonably reliable. A novel approach with a physically-based model has recently been proposed for application to development of reduction factors for 9Cr-1Mo-V. In the model, contributors to the tensile strength are first identified and related to definite microstructural features of the alloy, then some physically-based methods are employed to simulate the microstructural evolution, and finally the model is assembled with test-data-calibrated parameters to generate the yield and ultimate tensile strength reduction factors covering elevated temperature exposure for up to 57 years. The approach is undoubtedly a trailblazing development that will, if proven reliable, lead to a paradigm shift in predicting thermal aging behavior of many other alloys. Its debut application to Section III, however, concerns nuclear safety and naturally warrants objective, impartial, and thorough technical scrutiny. In the present paper, the novel and conventional approaches are discussed. Necessary improvements to the novel approach are recommended for its application to nuclear structural component design and analysis, and for its potential expanded use to other alloys.

Ren, Weiju↗
DOE OSTI2025

Effects cascade debris and helium bubbles on the strength of aged plutonium

The radioactive decay of aging Pu is dominated by α-decay. This persistent α-decay produces crystalline defects in the form of dislocation loops and helium bubbles that evolve with time. Comparable defects are produced in other metallic alloys when subject to neutron irradiation, and these defects are known to modify the plastic deformation of irradiated materials. Models have been developed for these irradiated materials and validated against experimental confirmations of yield strength and the concomitant microstructural evolution. In this paper, we deploy those previously developed models and apply their mechanics to plutonium aging.

Chemical elements↗
DOE OSTI2022

Irradiation-induced grain boundary facet motion: In situ observations and atomic-scale mechanisms

Metals subjected to irradiation environments undergo microstructural evolution and concomitant degradation, yet the nanoscale mechanisms for such evolution remain elusive. Here, we combine in situ heavy ion irradiation, atomic resolution microscopy, and atomistic simulation to elucidate how radiation damage and interfacial defects interplay to control grain boundary (GB) motion. While classical notions of boundary evolution under irradiation rest on simple ideas of curvature-driven motion, the reality is far more complex. Focusing on an ion-irradiated Pt Σ3 GB, we show how this boundary evolves by the motion of 120° facet junctions separating nanoscale {112} facets. Our analysis considers the short- and mid-range ion interactions, which roughen the facets and induce local motion, and longer-range interactions associated with interfacial disconnections, which accommodate the intergranular misorientation. We suggest how climb of these disconnections could drive coordinated facet junction motion. These findings emphasize that both local and longer-range, collective interactions are important to understanding irradiation-induced interfacial evolution.

74 ATOMIC AND MOLECULAR PHYSICS↗
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 OSTI2015

Characterization of swift heavy ion irradiation damage in ceria

We have examined microstructural evolution in irradiated ceria (CeO2) using swift heavy ion irradiation, electron microscopy, and atomistic simulation. CeO2, a UO2 fuel surrogate, was irradiated with gold ions at an energy of 1 GeV to fluences up to 1x1014 ions/cm2. Transmission electron microscopy accompanied by electron energy loss spectroscopy showed that the ion tracks were of similar size at all fluences, and that there was no chemical change in the ion track core. Classical molecular dynamics simulations of thermal spikes in CeO2 with energy deposition of 12 and 36 keV/nm show damage consisting of isolated point defects at the lower energy and defect clusters at 36 keV/nm, with no amorphization at either energy. Inferences are drawn from modeling about density changes in the ion track and the formation of interstitial loops that shed light on features observed by electron microscopy of swift heavy ion irradiated ceria.

Yablinsky, Clarissa↗
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 OSTI2015

Prediction and Characterization of Heat-Affected Zone Formation due to Neighboring Nickel-Aluminum Multilayer Foil Reaction

Reactive multilayer foils have the potential to be used as local high intensity heat sources for a variety of applications. Much of the past research effort concerning these materials have focused on understanding the structure-property relationships of the foils that govern the energy released during a reaction. To enhance the ability of researchers to more rapidly develop technologies based on reactive multilayer foils, a deeper and more predictive understanding of the relationship between the heat released from the foil and microstructural evolution in the neighboring materials is needed. This work describes the development of a numerical model for the purpose of evaluating new foil-substrate combinations for screening and optimization. The model is experimentally validated using a commercially available Ni-Al multilayer foils and different alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2015

M3FT-15OR0202212: SUBMIT SUMMARY REPORT ON THERMODYNAMIC EXPERIMENT AND MODELING

Modeling the behavior of nuclear fuel with a physics-based approach uses thermodynamics for key inputs such as chemical potentials and thermal properties for phase transformation, microstructure evolution, and continuum transport simulations. Many of the lanthanide (Ln) elements and Y are high-yield fission products. The U-Y-O and U-Ln-O ternaries are therefore key subsystems of multi-component high-burnup fuel. These elements dissolve in the dominant urania fluorite phase affecting many of its properties. This work reports on an effort to assess the thermodynamics of the U-Pr-O and U-Y-O systems using the CALPHAD (CALculation of PHase Diagrams) method. The models developed within this framework are capable of being combined and extended to include additional actinides and fission products allowing calculation of the phase equilibria, thermochemical and material properties of multicomponent fuel with burnup.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2016

Radionuclide Incorporation and Long Term Performance of Apatite Waste Forms

This project aims to combines state-of-the-art experimental and characterization techniques with atomistic simulations based on density functional theory (DFT) and molecular dynamics (MD) simulations. With an initial focus on long-lived I-129 and other radionuclides such as Cs, Sr in apatite structure, specific research objectives include the atomic scale understanding of: (1) incorporation behavior of the radionuclides and their effects on the crystal chemistry and phase stability; (2) stability and microstructure evolution of designed waste forms under coupled temperature and radiation environments; (3) incorporation and migration energetics of radionuclides and release behaviors as probed by DFT and molecular dynamics (MD) simulations; and (4) chemical durability as measured in dissolution experiments for long term performance evaluation and model validation.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2015

Quantifying Damage Accumulation During Ductile Plastic Deformation Using Synchrotron Radiation

Under this grant, we have developed and demonstrated the ability of near-field High Energy Diffraction Microscopy (nf-HEDM) to map crystal orientation fields over three dimensions in deformed polycrystalline materials. Experimental work was performed at the Advanced Photon Source (APS) at beamline 1-ID. Applications of this new capability to ductile deformation of copper and zirconium samples were demonstrated as was the comparison of the experimental observations to computational plasticity models using a fast Fourier transform based algorithm that is able to handle the large experimental data sets. No such spatially resolved, direct comparison between measured and computed microstructure evolutions had previously been possible. The impact of this work is reflected in numerous publications and presentations as well as in the investments by DOE and DOD laboratories of millions of dollars in applying the technique, developing sophisticated new hardware that allows the technique to be applied to a wide variety of materials and materials problems, and in the use of the technique by other researchers. In essence, the grant facilitated the development of a new form of three dimensional microscopy and its application to technologically critical states of polycrystalline materials that are used throughout the U.S. and world economies. On-going collaborative work is further optimizing experimental and computational facilities at the APS and is pursuing expanded facilities.

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↗