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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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ORNL/PFiSM
Simple phase-field model (PFM) based on SAMRAI, Sundials and hypre
Multidimensional Fuel Performance Code: BISON
BISON is a finite element based nuclear fuel performance code applicable to a variety of fuel forms including light water reactor fuel rods, TRISO fuel particles, and metallic rod and plate fuel (Refs. [a, b, c]). It solves the fully-coupled equations of thermo-mechanics and species diffusion and includes important fuel physics such as fission gas release and material property degradation with burnup. BISON is based on the MOOSE framework (Ref. [d]) and can therefore efficiently solve problems on 1-, 2- or 3-D meshes using standard workstations or large high performance computers. BISON is also coupled to a MOOSE-based mesoscale phase field material property simulation capability (Refs. [e, f]). As described here, BISON includes the code library named FOX, which was developed concurrent with BISON. FOX contains material and behavioral models that are specific to oxide fuels.
Toward a Theory of the Evolution of Drop Morphology and Splintering by Freezing
Abstract The drop freezing process is described by a phase-field model. Two cases are considered: when the freezing is triggered by central nucleation and when nucleation occurs on the drop surface. Depending on the environmental temperature and drop size, different morphological structures develop. Detailed dendritic growth was simulated at the first stage of drop freezing. Independent of the nucleation location, a decrease in temperature within the range from ~−5° to −25°C led to an increase in the number of dendrites and a decrease in their width and the interdendritic space. At temperatures lower than about −25°C, a planar front developed following surface nucleation, while dendrites formed a granular-like structure with small interdendritic distances following bulk nucleation. An ice shell grew in at the same time (but slower) as dendrites following surface nucleation, while it started forming once the dendrites have reached the drop surface in the case of central nucleation. The formed ice morphology at the first freezing stage predefined the splintering probability. We assume that stresses needed to break the ice shell arose from freezing of the water in the interdendritic spaces. Under this assumption, the number of possible splinters/fragments was proportional to the number of dendrites, and the maximum rate of splintering/fragmentation occurred within a temperature range of about −10° to −20°C, is in agreement with available laboratory and in situ measurements. At temperatures < −25°C, freezing did not lead to the formation of significant stresses, making splintering unlikely. The number of dendrites increased with drop size, causing a corresponding increase in the number of splinters. Examples of morphology that favors drop cracking are presented, and the duration of the freezing stages is evaluated. Sensitivity of the freezing process to the surface fluxes is discussed.
"Sintering" Models and In-Situ Experiments: Data Assimilation for Microstructure Prediction in SLS Additive Manufacturing of Nylon Components
Selective laser sintering methods are workhorses for additively manufacturing polymer-based components. The ease of rapid prototyping also means it is easy to produce illicit components. It is necessary to have a data-calibrated in-situ physical model of the build process in order to predict expected and defective microstructure characteristics that inform component provenance. Toward this end, sintering models are calibrated and characteristics such as component defects are explored. This is accomplished by assimilating multiple data streams, imaging analysis, and computational model predictions in an adaptive Bayesian parameter estimation algorithm. From these data sources, along with a phase-field model, bulk porosity distributions are inferred. Model parameters are constrained to physically-relevant search directions by sensitivity analysis, and then matched to predictions using adaptive sampling. Using this feedback loop, data-constrained estimates of sintering model parameters along with uncertainty bounds are obtained.
Morphological stability during electrodeposition
The uniform electrodeposition of certain materials, such as Li metal, remains elusive because the mechanisms controlling growth instability are not fully understood. To determine the conditions that lead to either stable or unstable deposition, we develop a phase-field model for the growth of multiple deposits in a binary electrolyte and examine the behavior as the kinetic parameters are varied. We find that the second Damköhler number, defined as the ratio between the reaction and the mass transfer fluxes, is an indicator of deposition instability. Our results suggest that controlling reaction kinetics and initial roughness are essential in achieving stable electrodeposition.
Models of dislocation glide and strengthening mechanisms in bcc complex concentrated alloys
Abstract The mechanical response of complex concentrated alloys (CCAs) deviates from that of their pure and dilute counterparts due to the introduction of a combinatorially sized chemical concentration dimension. Compositional fluctuations constantly alter the energy landscape over which dislocations move, leading to line roughness and the appearance of defects such as kinks and jogs under stress and temperature conditions where they would ordinarily not exist in pure metals and dilute alloys. The presence of such chemical defects gives rise to atomic-level mechanisms that fundamentally change how CCAs deform plastically at meso- and macroscales. In this article, we provide a review of recent advances in modeling dislocation glide processes in CCAs, including atomistic simulations of dislocation glide using molecular dynamics, kinetic Monte Carlo simulations of edge and screw dislocation motion in refractory CCAs, and phase-field models of dislocation evolution over complex energy landscapes. We also discuss pathways to develop comprehensive simulation methodologies that connect an atomic-level description of the compositional complexity of CCAs with their mesoscopic dislocation-mediated plastic response with an eye toward improved design of CCA with superior mechanical response. Graphical abstract
Elastic interaction-induced anisotropic growth of dislocation loop arrays
The elastic interactions and reactions of dislocations lead to the formation of complex dislocation substructures, which is critical to the strain hardening and fatigue failure. Phase field dislocation dynamics simulations are conducted as a first step to understand the elastic interactions between dislocation loops. When the interloop spacing is small, the elastic interactions with neighboring loops become strong, rendering the edge segments strongly pinned, while allowing for the screw segments to propagate more easily. The interactions are found to result in an anisotropic stress distribution around the dislocation loops, leading to the formation of arrays of long, straight edge dislocations that could act as barriers to subsequent slip. Furthermore, the effect of initial loop size and applied strain rate on the elastic interaction-induced anisotropic pinning effect is investigated and discussed. Furthermore, the results are important for coarse-graining dislocation substructures formation into continuum level models of deformation in crystalline solids.
2005 GOM JIP - LEG I Core Recovery Log
2005 GOM JIP - LEG I Core Recovery Log offers information on the cores recovered during this expedition and is the official recovery log from the field phase of that cruise. The primary objective of the Gulf of Mexico Hydrates Joint Industry Project (JIP) was to develop technology and data to assist in the characterization of naturally occurring gas hydrates in the deepwater Gulf of Mexico. Other objectives of this project were to better understand how natural gas hydrates can affect seafloor stability, to gather data that can be used to study climate change, and to determine how the results of this project can be used to assess if and how gas hydrates act as a trapping mechanism for shallow oil or gas reservoirs. More information about this cruise is available here https://edx.netl.doe.gov/dataset/gulf-of-mexico-gas-hydrates-joint-industry-project-jip-characterizing-natural-gas-hydrates-in-the
Hybrid models for the simulation of microstructural evolution influenced by coupled, multiple physical processes
Most materials microstructural evolution processes progress with multiple processes occurring simultaneously. In this work, we have concentrated on the processes that are active in nuclear materials, in particular, nuclear fuels. These processes are coarsening, nucleation, differential diffusion, phase transformation, radiation-induced defect formation and swelling, often with temperature gradients present. All these couple and contribute to evolution that is unique to nuclear fuels and materials. Hybrid model that combines elements from the Potts Monte Carlo, phase-field models and others have been developed to address these multiple physical processes. These models are described and applied to several processes in this report. An important feature of the models developed are that they are coded as applications within SPPARKS, a Sandiadeveloped framework for simulation at the mesoscale of microstructural evolution processes by kinetic Monte Carlo methods. This makes these codes readily accessible and adaptable for future applications.
Energy Frontier Research Center Center for Materials Science of Nuclear Fuels
Scientific Successes • The first phonon density of states (PDOS) measurements for UO2 to include anharmonicity were obtained using time-of-flight inelastic neutron scattering at the Spallation Neutron Source (SNS), and an innovative, experimental-based anharmonic smoothing technique has enabled quantitative benchmarking of ab initio PDOS simulations. • Direct comparison between anharmonicity-smoothed ab initio PDOS simulations for UO2 and experimental measurements has demonstrated the need for improved understanding of UO2 at the level of phonon dispersion, and, further, that advanced lattice dynamics simulations including finite temperatures approaches will be required for handling this strongly correlated nuclear fuel. • PDOS measurements performed on polycrystalline samples have identified the phonon branches and energy ranges most highly impacted by fission-product and hyper-stoichiometry lattice defects in UO2. These measurements have revealed the broad-spectrum impact of oxygen hyper-stoichiometry on thermal transport. The reduction in thermal conductivity caused by hyper-stoichiometry is many times stronger than that caused by substitutional fission-product impurities. • Laser-based thermo-reflectance measurements on UO2 samples irradiated with light (i.e. He) ions to introduce point defects have been coupled with MD simulations and lattice parameter measurements to determine the role of uranium and oxygen point defects in reducing thermal conductivity. • A rigorous perturbation theory treatment of phonon lifetimes in UO2 based on a 3D discretization of the Brillouin zone coupled with experimentally measured phonon dispersion has been implemented that produces improved predictions of the temperature dependent thermal conductivity. • Atom probe investigations of the influence of grain boundary structure on the segregation behavior of Kr in UO2 have shown that smaller amounts of Kr are present at low angle grain boundaries than at large angle grain boundaries due to the more dense dislocation arrays associated with large angle boundaries; this observation has potentially important ramifications for thermal transport in the high burn-up rim region of light water reactor fuel. • A variable charge interatomic potential has been developed that not only provides an accurate representation of the fluorite UO2 phase, it is further capable of describing continuous stoichiometry changes from UO2 to hyper-stoichiometric UO2+x, to U4O9 and U3O7, and possibly to orthorhombic U3O8. This is the first potential that features many-body effects in all possible interactions (U-U, U-O and O-O) combined with the variable charge. • A theoretical proof has been formulated showing that it is necessary to use the so-called model C phase field approach, consisting of Cahn-Hilliard and Allen-Cahn equations, to describe void evolution in irradiated materials. This work resolved a longstanding literature controversy regarding how to model voids at the mesoscale. • A novel cluster dynamics model has been developed for the nucleation of voids and loops in UO2 under irradiation. This model is important in understanding the defect state of UO2 after irradiation and, more importantly, reveals off-stoichiometric states of irradiated UO2 that are critical for understanding the impact of irradiation on thermal transport. Personnel Successes
In-situ Study of Dynamic Phenomena at Metal Nanosolder Interfaces Using Aberration Corrected Scanning Transmission Electron Microcopy.
Controlling metallic nanoparticle (NP) interactions plays a vital role in the development of new joining techniques (nanosolder) that bond at lower processing temperatures but remain viable at higher temperatures. The pr imary objective of this project is t o develop a fundamental understanding of the actual reaction processes, associated atomic mechanisms, and the resulting microstructure that occur during thermally - driven bond formation concerning metal - metal nano - scale (%3C50nm) interfaces. In this LDRD pr oject, we have studied metallic NPs interaction at the elevated temperatures by combining in - situ transmission electron microscopy (TEM ) using an aberration - corrected scanning transmission electron microscope (AC - STEM) and atomic - scale modeling such as m olecular dynamic (MD) simulations. Various metallic NPs such as Ag, Cu and Au are synthesized by chemical routines. Numerous in - situ e xperiments were carried out with focus of the research on study of Ag - Cu system. For the first time, using in - situ STEM he ating experiments , we directly observed t he formation of a 3 - dimensional (3 - D) epitaxial Cu - Ag core - shell nanoparticle during the thermal interaction of Cu and Ag NPs at elevated temperatures (150 - 300 o C). The reaction takes place at temperatures as low as 150 o C and was only observed when care was taken to circumvent the effects of electron beam irradiation during STEM imaging. Atomic - scale modeling verified that the Cu - Ag core - shell structure is energetically favored, and indicated that this phenomenon is a nano - scale effect related to the large surface - to - volume ratio of the NPs. The observation potentially can be used for developing new nanosolder technology that uses Ag shell as the "glue" that stic ks the particles of Cu together. The LDRD has led to several journal publications and numerous conference presentations, and a TA. In addition, we have developed new TEM characterization techniques and phase - field modeling tools that can be used for future materials research at Sandia. Acknowledgeme nts This work was supported by the Laboratory Directed Research and Development (LDRD) program of Sandia National Laboratories. Sandia National Laboratories is a multi - program laboratory managed and operated by Sandia Corporation, a wholly owned subsidia ry of Lockheed Martin Corporation, for the US Department of Energy's National Nuclear Security Administration under contract DE - AC04 - 94AL85000.
Simulation of xenon, uranium vacancy and interstitial diffusion and grain boundary segregation in UO 2
In light water reactor fuel, gaseous fission products segregate to grain boundaries, resulting in the nucleation and growth of large intergranular fission gas bubbles. Based on the mechanisms established from density functional theory (DFT) and empirical potential calculations 1, continuum models for diffusion of xenon (Xe), uranium (U) vacancies and U interstitials in UO 2 have been derived for both intrinsic conditions and under irradiation. Segregation of Xe to grain boundaries is described by combining the bulk diffusion model with a model for the interaction between Xe atoms and three different grain boundaries in UO 2 ( Σ5 tilt, Σ5 twist and a high angle random boundary),as derived from atomistic calculations. All models are implemented in the MARMOT phase field code, which is used to calculate effective Xe and U diffusivities as well as redistribution for a few simple microstructures.
Derivation of effective fission gas diffusivities in UO2 from lower length scale simulations and implementation of fission gas diffusion models in BISON
This report summarizes the development of new fission gas diffusion models from lower length scale simulations and assessment of these models in terms of annealing experiments and fission gas release simulations using the BISON fuel performance code. Based on the mechanisms established from density functional theory (DFT) and empirical potential calculations, continuum models for diffusion of xenon (Xe) in UO 2 were derived for both intrinsic conditions and under irradiation. The importance of the large X eU 3 O cluster (a Xe atom in a uranium + oxygen vacancy trap site with two bound uranium vacancies) is emphasized, which is a consequence of its high mobility and stability. These models were implemented in the MARMOT phase field code, which is used to calculate effective Xe diffusivities for various irradiation conditions. The effective diffusivities were used in BISON to calculate fission gas release for a number of test cases. The results are assessed against experimental data and future directions for research are outlined based on the conclusions.
Grizzly Staus Report
This report summarizes work during FY 2014 to develop capabilities to predict embrittlement of reactor pressure vessel steel, and to assess the response of embrittled reactor pressure vessels to postulated accident conditions. This work has been conducted a three length scales. At the engineering scale, 3D fracture mechanics capabilities have been developed to calculate stress intensities and fracture toughnesses, to perform a deterministic assessment of whether a crack would propagate at the location of an existing flaw. This capability has been demonstrated on several types of flaws in a generic reactor pressure vessel model. Models have been developed at the scale of fracture specimens to develop a capability to determine how irradiation affects the fracture toughness of material. Verification work has been performed on a previously-developed model to determine the sensitivity of the model to specimen geometry and size effects. The effects of irradiation on the parameters of this model has been investigated. At lower length scales, work has continued in an ongoing to understand how irradiation and thermal aging affect the microstructure and mechanical properties of reactor pressure vessel steel. Previously-developed atomistic kinetic monte carlo models have been further developed and benchmarked against experimental data. Initial work has been performed to develop models of nucleation in a phase field model. Additional modeling work has also been performed to improve the fundamental understanding of the formation mechanisms and stability of matrix defects caused.
Structure and Dynamics of Domains in Ferroelectric Nanostructures. In-situ TEM Studies
The goal of this project was to explore the structure and dynamic behaviors of ferroelectric domains in ferroelectric thin films and nanostructures by advanced transmission electron microscopy (TEM) techniques in close collaboration with phase field modeling. The experimental techniques used include aberration-corrected sub-Å resolution TEM and in-situ TEM using a novel scanning tunneling microscopy (STM) - TEM holder that allows the direct observation of nucleation and dynamic evolution of ferroelectric domains under applied electric field. Specifically, this project was aimed to (1) to study the roles of static electrical boundary conditions and electrical charge in controlling the equilibrium domain structures of BiFeO 3 thin films with controlled substrate constraints, (2) to explore the fundamental mechanisms of ferroelectric domain nucleation, growth, and switching under an applied electric field in both uniform thin films and nanostructures, and to understand the roles of crystal defects such as dislocations and interfaces in these processes, (3) to understand the physics of ferroelectric domain walls and the influence of defects on the electrical switching of ferroelectric domains.
Chemical Composition Analysis of Simulated Waste Glass T10-G-16A
In this report, SRNL provides chemical composition analyses of a simulated LAW glass designated T10-G-16A. The measured chemical composition data are reported and compared with the targeted values for each component. No issues were identified in reviewing the analytical data. The measured concentrations of Al 2 O 3 , CaO, Na 2 O, and SiO 2 in T10-G-16A deviated from the targeted composition. It is of potential interest to note that these deviations result in a glass composition that is shifted toward the SiO 2 corner of the Al 2 O 3 -Na 2 O-SiO 2 phase diagram, away from the nepheline phase field. The results of these analyses will be used in developing a better understanding of the properties and performance of this glass.
Evaluation of Hydrogen Sensors: Cooperative Research and Development Final Report, CRADA Number CRD-14-547
In preparation for the projected 2015 release of commercial hydrogen fuel cell vehicles, KPA has been contracted by Toyota Motors to develop a hydrogen safety system for vehicle repair facilities. Repair facility safety designs will include hydrogen sensors. KPA will identify critical sensor specifications for vehicle repair facilities. In collaboration with NREL, KPA will select and purchase commercial hydrogen sensors that meet or nearly meet requirements for deployment in vehicle repair facility. A two-phase field deployment plan to verify sensor performance has been developed.