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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 595 records · Page 33
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

Phase evolution studies in CaZrTi{sub 2}O{sub 7}−RE{sub 2}Ti{sub 2}O{sub 7} (RE = Nd{sup 3+}, Sm{sup 3+}) system: Futuristic ceramic host matrices for nuclear waste immobilization

Series of compositions with general stoichiometry as Ca{sub 1−x}Zr{sub 1−x}RE{sub 2x}Ti{sub 2}O{sub 7} (RE = Nd{sup 3+}, Sm{sup 3+}) were prepared by solid state reaction and characterized by powder x-ray diffraction technique to unravel the phase fields in the title systems. The phase fields in CaZrTi{sub 2}O{sub 7−}Nd{sub 2}Ti{sub 2}O{sub 7} and CaZrTi{sub 2}O{sub 7−}Sm{sub 2}Ti{sub 2}O{sub 7} systems differed significantly at the rareearth rich regions. The common phase fields like zirconolite-2M, zirconolite-4M, cubic perovskite are observed at the zirconolite rich regions of both systems. Depending on the structure of RE{sub 2}Ti{sub 2}O{sub 7} phase, the cubic pyrochlore or monoclinic RE{sub 2}Ti{sub 2}O{sub 7} phases are observed in the studied system. The observed phase fields in these two systems indicate ionic radius of the rare-earth ion has a dominating role in the phase relations. Further details of the phases and their homogeneity are explained in the text of the manuscript.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS2001

NASA's Atmospheric Effects of Aviation Project: Results of the August 1999 Aerosol Measurement Intercomparison Workshop, Laboratory Phase

During August 1-14, 1999, NASA's Atmospheric Effects of Aviation Project (AEAP) convened a workshop at the NASA Langley Research Center to try to determine why such a wide variation in aerosol emissions indices and chemical and physical properties have been reported by various independent AEAP-supported research teams trying to characterize the exhaust emissions of subsonic commercial aircraft. This workshop was divided into two phases, a laboratory phase and a field phase. The laboratory phase consisted of supplying known particle number densities (concentrations) and particle size distributions to a common manifold for the participating research teams to sample and analyze. The field phase was conducted on an aircraft run-up pad. Participating teams actually sampled aircraft exhaust generated by a Langley T-38 Talon aircraft at 1 and 9 m behind the engine at engine powers ranging from 48 to 100 percent. Results from the laboratory phase of this intercomparison workshop are reported in this paper.

Cofer, W. Randy, III↗
NASA NTRS2001

NASA's Atmospheric Effects of Aviation Project

During August 1-14, 1999, NASA's Atmospheric Effects of Aviation Project (AEAP) convened a workshop at the NASA Langley Research Center to try to determine why such a wide variation in aerosol emissions indices and chemical and physical properties has been reported by various independent AEAP-supported research teams trying to characterize the exhaust emissions of subsonic commercial aircraft. This workshop was divided into two phases, a laboratory phase and a field phase. The laboratory phase consisted of supplying known particle number densities (concentrations) and particle size distributions to a common manifold for the participating research teams to sample and analyze. The field phase was conducted on an aircraft run-up pad. Participating teams actually sampled aircraft exhaust generated by a Langley T-38 Talon aircraft at 1 and 9 m behind the engine at engine powers ranging from 48 to 100 percent. Results from the laboratory phase of this intercomparison workshop are reported in this paper.

Cofer, W. Randy, III↗
DOE OSTI2017

Magnetic field-temperature phase diagram of multiferroic [ ( CH 3 ) 2 NH 2 ] Mn ( HCOO ) 3

We combined here pulsed field magnetization and first-principles spin-density calculations to reveal the magnetic field-temperature phase diagram and spin state character in multiferroic $[{({\mathrm{CH}}_{3})}_{2}{\mathrm{NH}}_{2}]\mathrm{Mn}{(\mathrm{HCOO})}_{3}$. Despite similarities with the rare earth manganites, the phase diagram is analogous to other Mn-based quantum magnets with a 0.31 T spin flop, a 15.3 T transition to the fully polarized state, and short-range correlations that persist above the ordering temperature. The experimentally accessible saturation field opens the door to exploration of the high-field phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Multi-Scale Modeling of Swelling in Accident-Tolerant U 3 Si 2 Fuel

U 3 Si 2 is a promising candidate for use as an accident-tolerant fuel for light water reactors. A multi-scale computational approach was used to calculate swelling in pellet-form U 3 Si 2 fuel. Swelling was assumed to be equal to the volume fraction of fission gas bubbles in the fuel, and the evolution of bubble volume fraction was determined from phase-field simulations. To parameterize the phase-field model, density-functional theory and molecular dynamics simulations were performed. To enable molecular dynamics simulations, a new interatomic potential for the U-Si system was developed based on the modified embedded atom method. A new phase-field model based on a grand-potential functional was also developed. The model is applicable to both intergranular and intragranular bubbles. To calculate the volume fraction of bubbles, the microstructure was decomposed into regions consisting of only intragranular or intergranular bubbles based on a truncated octahedral grain structure, and growth of the bubbles in the two regions was simulated separately. The total swelling was then calculated based on a a weighted average of bubble volume fraction in the two regions. Total swelling was of the same order of magnitude, but larger than that predicted by the existing empirical swelling model used in BISON and a rate-theory based model. Limitations of the present approach and suggestions for improvement are presented.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1988

The oxidation of Ni-rich Ni-Al intermetallics

The oxidation of Ni-Al intermetallic alloys in the beta-NiAl phase field and in the two phase beta-NiAl/gamma'-Ni3Al phase field has been studied between 1000 and 1400 C. The stoichiometric beta-NiAl alloy doped with Zr was superior to other alloy compositions under cyclic and isothermal oxidation. The isothermal growth rates did not increase monotonically as the alloy Al content was decreased. The characteristically ridged alpha-Al2O3 scale morphology, consisting of cells of thin, textured oxide with thick growth ridges at cell boundaries, forms on oxidized beta-NiAl alloys. The correlation of scale features with isothermal growth rates indicates a predominant grain boundary diffusion growth mechanism. The 1200 C cyclic oxidation resistance decreases near the lower end of the beta-NiAl phase field.

Doychak, Joseph↗
NASA NTRS1989

The oxidation of Ni-rich Ni-Al intermetallics

The oxidation of Ni-Al intermetallic alloys in the beta-NiAl phase field and in the two phase beta-NiAl/gamma'-Ni3Al phase field has been studied between 1000 and 1400 C. The stoichiometric beta-NiAl alloy doped with Zr was superior to other alloy compositions under cyclic and isothermal oxidation. The isothermal growth rates did not increase monotonically as the alloy Al content was decreased. The characteristically ridged alpha-Al203 scale morphology, consisting of cells of thin, textured oxide with thick growth ridges at cell boundaries, forms on oxidized beta-NiAl alloys. The correlation of scale features with isothermal growth rates indicates a predominant grain boundary diffusion growth mechanism. The 1200 C cyclic oxidation resistance decreases near the lower end of the beta-NiAl phase field.

Doychak, J.↗
DOE OSTI2022

MEUMAPPS (C++ Version)

Many materials, metal alloys in particular, have features on the on micrometer or nanometer scale that have a large impact on the properties of the material. These features are known as the microstructure of the material. Understanding why and how the microstructure forms in a material is of fundamental scientific interest as well as of significant technological interest. The capability to predict microstructure evolution in a material allows the intentional design of microstructures and hence the intentional design of material properties. The phase-field method is one of the leading methods for predicting microstructure evolution. One of the most significant problems for phase-field models is their computational expense. Even limited phase-field simulations can easily require thousands of CPU core-hours to complete, which significantly limits their use. This code provides both a general framework for creating scalable, GPU-accelerated phase-field model applications as well as several applications themselves. The code is capable of using hundreds of GPUs efficiently, which greatly reduces the time required to perform simulations. The code is written with an emphasis on performance portability, that is the ability for the code to run efficiently on a number of different computing architectures without modification of the source code. The performance portability of this code is primarily enabled through the use of two libraries, Kokkos (performance portable data structures and execution patterns) and heFFTe (performance portable distributed 3D fast Fourier transforms). The code consists of a core library, applications, and tests. The core library includes shared functionality between applications. This includes interfaces with fast Fourier transform (FFT) libraries such as heFFTe, data structures based on Kokkos, file input and output capabilities, and a solver for infinitesimal strain mechanical equilibrium problems. Five applications are included in the code. The flagship application is the MEUMAPPS-SS application, which implements the Kim-Kim-Suzuki phase-field model for precipitation for an arbitrary number of phases and components in a metal alloy. Five simpler applications are also included that solve the Eshelby inclusion problem, Allen-Cahn equation, the coupled Allen-Cahn and diffusion equations, and the Cahn-Hilliard equation. The code includes two applications to solve the Cahn-Hilliard equation, one with constant-step-size first-order time integration and the second with adaptive high-order time integration.

DeWitt, Stephen [Oak Ridge National Lab. (ORNL), O↗
DOE OSTI2021

BISON microstructure-based pulverization criterion in high burnup structure

To improve the economics of commercial nuclear power production, utilities are seeking to increase the allowable burnup limit of UO$_2$ fuel. One of the main factors that contributes to the current burnup limit of 62 GWd/MTU in commercial light water reactors (LWRs) is the risk of fine fragmentation or pulverization during a loss of coolant accident (LOCA). Pulverization primarily occurs at high burnups, especially when the high burnup structure (HBS) has formed. To allow the industry to pursue increased burnup and develop mitigation strategies, it is essential to have improved capability to predict the onset of pulverization. However, the mechanism of pulverization is not well understood, and the existing predictive capabilities implemented in the BISON fuel performance code are empirical in nature. In this report, mesoscale simulations are used to improve understanding of the formation mechanism of the HBS and how it responds during a LOCA transient, and inform development of a BISON pulverization criterion. A phase-field model was used to simulate the evolution of bubble pressure as a result of HBS formation. The simulations showed that gas atoms diffuse from grain interiors to the new grain boundaries created during HBS formation, and diffuse rapidly along these grain boundaries to reach existing bubbles. This causes an increase in bubble pressure in existing bubbles, leading to bubble growth during steady-state operation. To simulate the response of HBS bubbles to a LOCA transient, a newly developed phase-field model was used; in agreement with preliminary results from FY20, bubble size did not change significantly during the duration of the transient. A phase-field fracture model was used to study fragmentation patterns in the HBS, including using input from the phase-field model as initial conditions. Phase-field fracture simulations were used to determine a pulverization criterion for BISON. A function for the critical pressure for pulverization to occur was fit to data from the phase-field fracture simulations, and this function was implemented as a material property in BISON. For comparison, an analytical criterion for pulverization was developed and implemented within the same material property.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2013

Quark masses, the Dashen phase, and gauge field topology

The CP violating Dashen phase in QCD is predicted by chiral perturbation theory to occur when the up–down quark mass difference becomes sufficiently large at fixed down-quark mass. Before reaching this phase, all physical hadronic masses and scattering amplitudes are expected to behave smoothly with the up-quark mass, even as this mass passes through zero. In Euclidean space, the topological susceptibility of the gauge fields is positive at positive quark masses but diverges to negative infinity as the Dashen phase is approached. A zero in this susceptibility provides a tentative signal for the point where the mass of the up quark vanishes. I discuss potential ambiguities with this determination. -- Highlights: •The CP violating Dashen phase in QCD occurs when the up quark mass becomes sufficiently negative. •Before reaching this phase, all physical hadronic masses and scattering amplitudes behave smoothly with the up-quark mass. •The topological susceptibility of the gauge fields diverges to negative infinity as the Dashen phase is approached. •A zero in the topological susceptibility provides a tentative signal for the point where the mass of the up quark vanishes. •The universality of this definition remains unproven. Potential ambiguities are discussed.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2019

Scheduling Improvements Following the Phase 1 Field Evaluation of the ATD-2 Integrated Arrival, Departure, and Surface Concept

NASA is conducting the Airspace Technology Demonstration-2 to evaluate an Integrated Arrival, Departure, and Surface (IADS) traffic management system that extends traffic sequencing for the entire life-cycle of a flight from departure gate to arrival gate within multi-airport, metroplex environments. After development and testing in human-in-the-loop simulations, the IADS system was deployed to Charlotte Douglas International Airport for a three-year field evaluation. From the initial IADS concept development through the end of the Phase 1 field evaluation many lessons were learned with regards to the IADS scheduler. In this paper we describe how data from the Phase 1 field evaluation helped identify scheduler improvements and guided the implementation of refinements. The improvements in the IADS scheduler described in this paper are incorporated into the IADS Phase 2 scheduler enabling strategic Surface Metering Programs and will be evaluated during the field evaluation.

Coupe, William J.↗
NASA NTRS2019

Scheduling Improvements Following the Phase 1 Field Evaluation of the ATD-2 Integrated Arrival, Departure, and Surface Concept

NASA is conducting the Airspace Technology Demonstration-2 (ATD-2) to evaluate an Integrated Arrival, Departure, and Surface (IADS) traffic management system that extends traffic sequencing for the entire life-cycle of a flight from departure gate to arrival gate within multi-airport, metroplex environments. After development and testing in human-in-the-loop simulations, the IADS system was deployed to Charlotte Douglas International Airport for a three-year field evaluation. From the initial IADS concept development through the end of the Phase 1 field evaluation many lessons were learned with regards to the IADS scheduler. In this paper we describe how data from the Phase 1 field evaluation helped identify scheduler improvements and guided the implementation of refinements. The improvements in the IADS scheduler described in this paper are incorporated into the IADS Phase 2 scheduler enabling strategic Surface Metering Programs and will be evaluated during the field evaluation.

Airspace Technology Demonstration-2↗
DOE OSTI2025

Three and Two Phase Rotating Field Inductive Couplers for Wireless Power Transfer with One Phase per Layer Windings

Multiphase inductive wireless charging coils have been proposed recently to improve coupler surface power density, reduce component stress and size, and provide near-constant power delivery to charge mobile electric systems. Several aspects for the fundamental characterization of multiphase coils are explored up to six phases including approximate mutual inductance with size and turn variation, induced voltage, and output power estimation. The relative component stress and size of passive components for resonant operation are compared between the multiphase variants. A combination of an experimentally validated 3D electromagnetic finite element analysis (FEA) and power electronic co-simulations are used to validate the estimated quantities approximated with a mixture of analytical equations and an artificial neural network model for mutual inductance. A novel three-phase transmitter, two-phase receiver coil pair is also proposed for electric vehicle charging to reduce the number of connections and compensation complexity on the vehicle-side with improved power output compared to a two-phase configuration.

Lewis, Donovin D. [University of Kentucky]↗
DOE OSTI2017

FY17 end of year MARMOT materials model development update

This document summarizes the lower length scale progress made in FY17 in developing materials models for fuel performance modeling of oxide fuels and their implementation in the MARMOT code. The progress covers the development of a phase field recrystallization model for high-burnup structure formation in oxide fuels, a phase field model for studying stage-3 fission gas release in UO 2 , a phase-field model for irradiation-enhanced densification in UO 2 , a quantitative model for hydride morphology in Zirconium based cladding, and the calculation of hydrogen diffusivity under stress in various Zirconium based alloys as cladding candidates. Further development in the MARMOT code has been carried out as well to improve the multi-phase, multi-component phase field model, the representation of interfacial energy in the Kim-Kim-Suzuki model, and the description of interfacial stress. For most of the above, separated reports have been generated with detailed description. Here a brief summary is provided, with references pointing to the detailed reports to guide interested readers.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

Rapid multiphase-field model development using a modular free energy based approach with automatic differentiation in MOOSE/MARMOT

In this paper, we present a novel rapid phase-field model development capability using a modular free energy based approach in the finite element based MOOSE framework. The phase-field equations are implemented in a general form as separate code form the model specific data such as the thermodynamic free energy density and mobility functions. This isolates researchers from complicated code and allows them to focus on implementing new material models. In addition, using a native symbolic differentiation algorithm, all required derivatives of the free energy density are automatically determined, removing sources for potential human error, and guaranteeing optimally preconditioned equation systems through fully populated Jacobian matrices. Free energy terms contributing to a phase-field model are abstracted into self contained objects that can be combined at will at simulation run time. Combining multiple chemical and mechanical free energy contributions allows the construction of coupled phase-field, mechanics, and multiphase models. Through just-in-time compilation, we greatly reduce the computational time required to evaluate the differentiated expressions. Lastly, we demonstrate the new capability on a variety of example simulations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Kinetic Understanding of Field-Induced Phase Transition from Tetragonal to Ferroelectric Orthorhombic Phase in Ferroelectric CeO 2 –HfO 2 –ZrO 2 Films

The ferroelectric properties and structural phase transition behaviors of fluorite-type CeO 2 −HfO 2 −ZrO 2 films were investigated. The epitaxial films on indium tin oxide (ITO) (111)/yttria-stabilized zirconia (YSZ) (111) substrates were grown through pulsed laser deposition at room temperature and subsequently heat-treated at 1000 °C under a N 2 gas flow. The crystalline phases and Curie temperatures of the films were investigated by X-ray diffraction. An increase in the Ce or Zr content in the films led to a higher crystallographic symmetry, such as orthorhombic or tetragonal. In addition, electrical characterization revealed that the orthorhombic films and some of the tetragonal films displayed ferroelectricity. This was due to the field-induced phase transition from the tetragonal to ferroelectric orthorhombic phase in the films, where the Curie temperatures were relatively low. The tetragonal metastable phase was kinetically frozen and could not change into the stable orthorhombic phase at such a low temperature. The critical electric field where the field-induced phase transition occurred was below 0.8 MV/cm, which was sufficiently small compared to the coercive field. These results evidence the kinetic driving force that causes a field-induced phase transition from the paraelectric tetragonal phase to the ferroelectric orthorhombic phase in HfO 2 -based ferroelectrics. They also enhance our understanding of the thermodynamic phase stabilities of HfO 2 -based material polymorphs.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Physical formulation and numerical algorithm for simulating N immiscible incompressible fluids involving general order parameters

We present a family of physical formulations, and a numerical algorithm, based on a class of general order parameters for simulating the motion of a mixture of N (N⩾2) immiscible incompressible fluids with given densities, dynamic viscosities, and pairwise surface tensions. The N-phase formulations stem from a phase field model we developed in a recent work based on the conservations of mass/momentum, and the second law of thermodynamics. The introduction of general order parameters leads to an extremely strongly-coupled system of (N−1) phase field equations. On the other hand, the general form enables one to compute the N-phase mixing energy density coefficients in an explicit fashion in terms of the pairwise surface tensions. We show that the increased complexity in the form of the phase field equations associated with general order parameters in actuality does not cause essential computational difficulties. Our numerical algorithm reformulates the (N−1) strongly-coupled phase field equations for general order parameters into 2(N−1) Helmholtz-type equations that are completely de-coupled from one another. This leads to a computational complexity comparable to that for the simplified phase field equations associated with certain special choice of the order parameters. We demonstrate the capabilities of the method developed herein using several test problems involving multiple fluid phases and large contrasts in densities and viscosities among the multitude of fluids. In particular, by comparing simulation results with the Langmuir–de Gennes theory of floating liquid lenses we show that the method using general order parameters produces physically accurate results for multiple fluid phases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Nanomechanics of Ferroelectric Thin Films and Heterostructures

The focus of this chapter is to provide basic concepts of how external strains/stresses altering ferroelectric property of a material and how to evaluate quantitatively the effect of strains/stresses on phase stability, domain structure, and material ferroelectric properties using the phase-field method. The chapter starts from a brief introduction of ferroelectrics and the Landau-Devinshire description of ferroelectric transitions and ferroelectric phases in a homogeneous ferroelectric single crystal. Due to the fact that ferroelectric transitions involve crystal structure change and domain formation, strains and stresses can be produced inside of the material if a ferroelectric transition occurs and it is confined. These strains and stresses affect in turn the domain structure and material ferroelectric properties. Therefore, ferroelectrics and strains/stresses are coupled to each other. The ferroelectric-mechanical coupling can be used to engineer the material ferroelectric properties by designing the phase and structure. The followed section elucidates calculations of the strains/stresses and elastic energy in a thin film containing a single domain, twinned domains to complicated multidomains constrained by its underlying substrate. Furthermore, a phase field model for predicting ferroelectric stable phases and domain structure in a thin film is presented. Examples of using substrate constraint and temperature to obtain interested ferroelectric domain structures in BaTiO3 films are demonstrated b phase field simulations.

Ferroelectrics↗