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All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Continuation Report: Creep-fatigue Behavior and Damage Accumulation of a Candidate Structural Material for Concentrating Solar Thermal Receiver

At the start of this phase, six alloys were determined to be candidate materials for the concentrating solar power (CSP) thermal receiver: Alloys 617, 625, 740H, 230, 282 and Alloy X. From these, Alloys 740H and 282 were determined to be the most suitable, with both alloys exhibiting similar high temperature strength properties. Alloy 740H was selected due to its ease to work with (simpler heat treatments and welding procedures) and a larger database of existing data. Fatigue testing was started in this phase, with four fatigue tests having been completed, with additional fatigue testing planned, as well as tensile, creep and creep-fatigue tests starting in the next phase. Two fatigue tests performed at 850 °C and were completed in significantly fewer cycles than the two tests performed at 750 °C. Metallography was performed on the fatigued specimens to examine crack path and surrounding microstructure. These preliminary results suggest a significant drop in strength at elevated temperatures above 750 °C, however, more test results will be needed prior to setting design limits. Several potential model high temperature design methods were evaluated that could form the basis of our final recommended creep-fatigue design method for Alloy 740H. To do this we expanded on the receiver finite element model to develop a model representative of a potential Gen 3 design using KCl-MgCl2 salt coolant and operating with a salt inlet temperature of 550°C and salt outlet temperature of 720°C. Using the temperature fields from the model thermohydraulic analysis we determined the design life of the reference receiver assuming it was constructed from 740H seamless tubing and assuming high temperature design properties for 740H from literature data and, where required, naïve extrapolation. As experimental data is generated, these tentative design parameters will be updated to match the actual performance of 740H in elevated temperature service. The results of this design study are a rank ordering of potential design methods for two criteria: ease of use and design margin. The end goal of this project is to develop a creep-fatigue design method with adequate, but not over conservative, design margin that is straightforward to execute. Our receiver model is based on the preliminary design provided to DOE by Solar Reserve. Our analysis indicates a peak metal temperature of around 840° C for this design (comparable to Solar Reserve’s analysis, which shows a peak metal temperature of around 830° C). The Solar Reserve tube thickness is too thin to sustain creep-fatigue loading at this temperature. This means that the current trial design is not well-suited for evaluating different design methodologies, as we predict it will have a very short design life. We suggest that we modify our reference design with input from DOE in order to lower the maximum metal temperature to less than 800° C. We can then repeat these analyses and give a more meaningful comparison of different design methods before making a final selection.

14 SOLAR ENERGY↗
DOE OSTI2020

Improving stability of ALD ZrN thin film coatings over U-Mo dispersion fuel

Atomic layer deposition (ALD) of ZrN is a candidate technology for coating U-Mo dispersion fuel as a diffusion barrier coating. During the early development stages of the coating the ZrN deposition showed to be mechanically unstable and ultimately resulted in spalling. Based on experimental outcomes it was found that instabillity can be eliminated through the introduction of a thin amorphous (a) Al 2 O 3 interlayer coating deposited in between the ~1-μm thick ZrN and the U-Mo. substrate. To elucidate these findings simulations were performed with density functional theory (DFT) to measure work of adhesions at different interfaces while finite element modeling (FEM) was performed to measure the residual stress distribution. DFT indicated that the ZrN coating deposited over (a)-Al 2 O 3 is ~2.5 times stronger when compared to direct deposition over U or UO 2 substrate. While calculations from FEM recognized; (1) large stress concentrations can originate from the irregularly distributed native surface oxides (UO 2 ) over U-Mo and (2) stress concentrations can be reduced if those surface UO 2 can be modified to a uniform layer (achieved after application of a 8 nm (a)-Al 2 O 3 interlayer). These results provided explanations and confirmed the role played by interlayer in eliminating the original mechanical instability of the ZrN.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Application of Recursive Estimation to Heat Tracing for Groundwater/Surface‐Water Exchange

Abstract We present and demonstrate a recursive‐estimation framework to infer groundwater/surface‐water exchange based on temperature time series collected at different vertical depths below the sediment/water interface. We formulate the heat‐transport problem as a state‐space model (SSM), in which the spatial derivatives in the convection/conduction equation are approximated using finite differences. The SSM is calibrated to estimate time‐varying specific discharge using the Extended Kalman Filter (EKF) and Extended Rauch‐Tung‐Striebel Smoother (ERTSS). Whereas the EKF is suited to real‐time (“online”) applications and uses only the past and current measurements for estimation (filtering), the ERTSS is intended for near‐real time or batch‐processing (“offline”) applications and uses a window of data for batch estimation (smoothing). The two algorithms are demonstrated with synthetic and field‐experimental data and are shown to be efficient and rapid for the estimation of time‐varying flux over seasonal periods; further, the recursive approaches are effective in the presence of rapidly changing flux and (or) nonperiodic thermal boundary conditions, both of which are problematic for existing approaches to heat tracing of time‐varying groundwater/surface‐water exchange.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

SE2-ANL Subchannel Analysis with New Heating Calculation Based on VARIANT Transport Code

The multi-assembly, steady-state sub-channel analysis code SE2-ANL has been widely used in thermal-hydraulic analysis of sodium cooled fast reactors (SFR). It is used to compute the core-wide temperature profiles for a given flow distribution and to determine the assembly flow rates yielding a desired (assembly-wise) peak temperature distribution. It is a modified version of SUPERENERGY-2 coupled with the DIF3D/GAMSOR/DIF3D procedure for coupled neutron and gamma heating calculations, developed at Argonne National Laboratory (ANL). In the current version of SE2-ANL, the neutron and gamma fluxes are calculated using the finite-difference diffusion theory option of the DIF3D code with six triangular meshes per hexagonal assembly. In addition, the pin power distributions are estimated by assuming that the power distribution within an assembly is separable in the radial and axial directions. Furthermore, the total heat generation rate in an assembly duct wall is simply determined by a user-specified fraction of the total gamma heating within that assembly. In order to determine the pin power distributions more accurately by eliminating these limitations, a new coupled heating calculation procedure has recently developed based on the neutron and gamma transport calculations with the VARIANT code. For this, the GAMSOR code has been extended to generate the intra-nodal gamma source distribution to be consistent with the trial functions of VARIANT. Using the computed neutron and gamma flux distributions, the power distribution in each fuel pin and duct wall is determined using a new utility code CURVE, which has been developed to evaluate the VARIANT flux solution at the center of each fuel pin and along the duct mid-wall. For each pin segment contained in a VARIANT node, the axial power shape is represented as a quadratic profile. The SE2-ANL code has been modified to interface with the new, coupled neutron and gamma heating calculation scheme. In addition, several improvements have been made on the computational methods and models of SE2-ANL. To eliminate the limit on the axial mesh size due to the numerical instability problem of the current explicit scheme, the numerical scheme for discretizing the energy equation in the axial direction has been changed to the {theta}-method of the SLTHEN code. An automated flow allocation scheme has also been implemented in SE2-ANL to determine assembly flow rates such that the peak cladding mid-wall temperatures of individual orifice zones are equalized over the burn cycle. The impacts of the new heating calculation scheme based on VARIANT transport solutions on the cladding and fuel temperatures have been tested against the existing method of SE2-ANL. Using the existing and new heating calculation schemes, full-core subchannel analyses were performed for the metal core design of the 1000 MWt Advanced Burner Reactor (ABR-1000), and the resulting coolant, cladding and fuel temperatures were compared. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2014

Rationalizing the role of structural motif and underlying electronic structure in the finite temperature behavior of atomic clusters

Melting in finite size systems is an interesting but complex phenomenon. Many factors affect melting and owing to their interdependencies it is a challenging task to rationalize their roles in the phase transition. In this work, we demonstrate how structural motif of the ground state influences melting transition in small clusters. Here, we report a case with clusters of aluminum and gallium having same number of atoms, valence electrons, and similar structural motif of the ground state but drastically different melting temperatures. We have employed Born-Oppenheimer molecular dynamics to simulate the solid-like to liquid-like transition in these clusters. Our simulations have reproduced the experimental trends fairly well. Further, the detailed analysis of isomers has brought out the role of the ground state structure and underlying electronic structure in the finite temperature behavior of these clusters. For both clusters, isomers accessible before cluster melts have striking similarities and does have strong influence of the structural motif of the ground state. Further, the shape of the heat capacity curve is similar in both the cases but the transition is more spread over for Al{sub 36} which is consistent with the observed isomerization pattern. Our simulations also suggest a way to characterize transition region on the basis of accessibility of the ground state at a specific temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Separate-Effects Validation Experiments for Models of Fracture in Ceramic Nuclear Fuel

A number of advances have recently been made in modeling fracture initiation and propagation in ceramic light water reactor (LWR) fuel. These include the use of techniques such as peridynamics, the extended finite element method (XFEM), the discrete element method (DEM), and phase field fracture. Improved predictions of fracture in LWR fuel can benefit fuel performance simulations in a number of ways, with important implications for radial relocation, pellet-cladding mechanical interactions, and fragmentation during accident conditions. Although these modeling approaches appear promising, to-date most of their applications have been to fresh fuel. A major limitation in applying these approaches with confidence to a wider variety of conditions, such as fragmentation of high-burnup fuel, is that there is very limited data that can be directly used to validate the results of these fracture models. While fracture patterns are available from cross-sections of numerous irradiated fuel rods, the fuel rods have typically been subjected to complex irradiation histories. To validate models of fracture propagation, focused experiments that give snapshots of the initiation and propagation of fracture under well characterized prototypical reactor conditions are needed. Under a multi-institutional U.S. Department of Energy Integrated Research Project (IRP), three separate-effects validation experiments are underway to provide information on the propagation of cracks in LWR fuel under controlled conditions. The primary challenge in developing such an experiment is in providing conditions that result in a radial temperature distribution that is prototypical of LWR in-reactor conditions. Two out-of-reactor experiments are being planned that employ very different approaches to achieve such a temperature distribution. The first of these achieves this by employing a combination of inductive and resistive electrical heating to generate volumetric heating. The second experiment involves slowly heating a pellet in a metal rod to a high temperature, and then quenching that rod in a cold bath. The quenching process generates a temperature profile approximating that in an LWR fuel rod for a moment, but has a very different temperature history from the LWR. Finally, an experiment is being planned for the Idaho National Laboratory TREAT reactor that will use nuclear fission as a heat source, and which will employ a metal heat sink to replicate the thermal conditions provided by coolant in an LWR. These experiments all have their advantages and drawbacks, with varying levels of ability to reproduce actual LWR conditions and varying ability to use instruments to monitor quantities of interest over the course of the experiment that can be used to validate fracture models. For that reason, these different experimental approaches are complimentary to each other, and the combined results are expected to significantly improve confidence in the ability of computational models to simulate fracture in ceramic nuclear fuel.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2015

Gas breakthrough and emission through unsaturated compacted clay in landfill final cover

Highlights: • Explore feasibility of unsaturated clay as a gas barrier in landfill cover. • Gas breakthrough pressure increases with clay thickness and degree of saturation. • Gas emission rate decreases with clay thickness and degree of saturation. • A 0.6 m-thick clay layer may be sufficient to meet gas emission rate limit. - Abstract: Determination of gas transport parameters in compacted clay plays a vital role for evaluating the effectiveness of soil barriers. The gas breakthrough pressure has been widely studied for saturated swelling clay buffer commonly used in high-level radioactive waste disposal facility where the generated gas pressure is very high (in the order of MPa). However, compacted clay in landfill cover is usually unsaturated and the generated landfill gas pressure is normally low (typically less than 10 kPa). Furthermore, effects of clay thickness and degree of saturation on gas breakthrough and emission rate in the context of unsaturated landfill cover has not been quantitatively investigated in previous studies. The feasibility of using unsaturated compacted clay as gas barrier in landfill covers is thus worthwhile to be explored over a wide range of landfill gas pressures under various degrees of saturation and clay thicknesses. In this study, to evaluate the effectiveness of unsaturated compacted clay to minimize gas emission, one-dimensional soil column tests were carried out on unsaturated compacted clay to determine gas breakthrough pressures at ultimate limit state (high pressure range) and gas emission rates at serviceability limit state (low pressure range). Various degrees of saturation and thicknesses of unsaturated clay sample were considered. Moreover, numerical simulations were carried out using a coupled gas–water flow finite element program (CODE-BRIGHT) to better understand the experimental results by extending the clay thickness and varying the degree of saturation to a broader range that is typical at different climate conditions. The results of experimental study and numerical simulation reveal that as the degree of saturation and thickness of clay increase, the gas breakthrough pressure increases but the gas emission rate decreases significantly. Under a gas pressure of 10 kPa (the upper bound limit of typical landfill gas pressure), a 0.6 m or thicker compacted clay is able to prevent gas breakthrough at degree of saturation of 60% or above (in humid regions). Furthermore, to meet the limit of gas emission rate set by the Australian guideline, a 0.6 m-thick clay layer may be sufficient even at low degree of saturation (i.e., 10% like in arid regions)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2013

Density functional theory study of neutral and oxidized thiophene oligomers

The effect of oxidation on the energetics and structure of thiophene (Th) oligomers is studied with density functional theory at the B3PW91/6-311++G(d,p) level. Neutral n-Th oligomers (2 < n < 13) are gently curved planar chains. Ionization potential and electron affinity results show that n-Th oligomers are easier to be oxidized as their chain length increases. Oxidation states +2, +4, +6, and +8 are energetically stable in 12-Th. Upon oxidation the conjugated backbone of 12-Th switches from extended benzenoid phase to quinoid phase localized on groups of monomers regularly spaced along the chain. Oxidized states +2, +4, +6, and +8 of 12-Th display two +1e localized at the ends of their chains only because of the finite size of the chains. In 12-Th this end-effect extends over the two terminal monomers forming a positive-negative charge duet. This peculiar charge localization makes n-Th oligomers different from other conducting polymers with similar structure, such as polypyrrole. The spectrum of single-electron molecular states of oxidized 12-Th displays two localized single-electron states in the HOMO-LUMO energy gap per +2 oxidation state. Oligothiophene 12-Th doped with F atoms at 1:2 concentration presents a charge transfer of 3.4 e from oligomer to dopants that increases to 4.8 e in the presence of solvent. The charge distribution in these F-doped oligomers is similar to the +4 oxidation state of 12-Th. It is predicted that dopants produce an enhanced charge transfer localized in the proximity of their locations enhancing the formation of bipolarons in the central part of the oligomer chain.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Characterization of the pressure coefficient of manganin and temperature evolution of pressure in piston-cylinder cells

Here, we report measurements of the temperature- and pressure-dependent resistance, R ( T , p ), of a manganin manometer in a 4 He-gas pressure setup from room temperature down to the solidification temperature of 4 He ( T solid ~ 50 K at 0.8 GPa) for pressures, p , between 0 GPa and ~0.8 GPa. The same manganin wire manometer was also measured in a piston-cylinder cell (PCC) from 300 K down to 1.8 K and for pressures between 0 GPa and ~2 GPa. From these data, we infer the temperature and pressure dependence of the pressure coefficient of manganin, α ( T , p ), defined by the equation R p = (1 + αp ) R 0 , where R 0 and R p are the resistances of manganin at ambient pressure and finite pressure, respectively. Our results indicate that upon cooling, α first decreases, then goes through a broad minimum at ~120 K, and increases again toward lower temperatures. In addition, we find that α is almost pressure-independent at T ≳ 60 K up to p ~ 2 GPa, but shows a pronounced p dependence at T ≲ 60 K. Using this manganin manometer, we demonstrate that p overall decreases with decreasing temperature in the PCC for the full pressure range and that the size of the pressure difference between room temperature and low temperatures ( T = 1.8 K), Δ p , decreases with increasing pressure. We also compare the pressure values inferred from the manganin manometer with the low-temperature pressure, determined from the superconducting transition temperature of elemental lead (Pb). As a result of these data and analysis, we propose a practical algorithm to infer the evolution of pressure with temperature in a PCC.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

SU-F-T-428: An Optimization-Based Commissioning Tool for Finite Size Pencil Beam Dose Calculations

Purpose: Finite size pencil beam (FSPB) algorithms are commonly used to pre-calculate the beamlet dose distribution for IMRT treatment planning. FSPB commissioning, which usually requires fine tuning of the FSPB kernel parameters, is crucial to the dose calculation accuracy and hence the plan quality. Yet due to the large number of beamlets, FSPB commissioning could be very tedious. This abstract reports an optimization-based FSPB commissioning tool we have developed in MatLab to facilitate the commissioning. Methods: A FSPB dose kernel generally contains two types of parameters: the profile parameters determining the dose kernel shape, and a 2D scaling factors accounting for the longitudinal and off-axis corrections. The former were fitted using the penumbra of a reference broad beam’s dose profile with Levenberg-Marquardt algorithm. Since the dose distribution of a broad beam is simply a linear superposition of the dose kernel of each beamlet calculated with the fitted profile parameters and scaled using the scaling factors, these factors could be determined by solving an optimization problem which minimizes the discrepancies between the calculated dose of broad beams and the reference dose. Results: We have commissioned a FSPB algorithm for three linac photon beams (6MV, 15MV and 6MVFFF). Dose of four field sizes (6*6cm2, 10*10cm2, 15*15cm2 and 20*20cm2) were calculated and compared with the reference dose exported from Eclipse TPS system. For depth dose curves, the differences are less than 1% of maximum dose after maximum dose depth for most cases. For lateral dose profiles, the differences are less than 2% of central dose at inner-beam regions. The differences of the output factors are within 1% for all the three beams. Conclusion: We have developed an optimization-based commissioning tool for FSPB algorithms to facilitate the commissioning, providing sufficient accuracy of beamlet dose calculation for IMRT optimization.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2016

CRYSTAL CHEMISTRY OF THREE-COMPONENT WHITE DWARFS AND NEUTRON STAR CRUSTS: PHASE STABILITY, PHASE STRATIFICATION, AND PHYSICAL PROPERTIES

A systematic search for multicomponent crystal structures is carried out for five different ternary systems of nuclei in a polarizable background of electrons, representative of accreted neutron star crusts and some white dwarfs. Candidate structures are “bred” by a genetic algorithm and optimized at constant pressure under the assumption of linear response (Thomas–Fermi) charge screening. Subsequent phase equilibria calculations reveal eight distinct crystal structures in the T = 0 bulk phase diagrams, five of which are complicated multinary structures not previously predicted in the context of compact object astrophysics. Frequent instances of geometrically similar but compositionally distinct phases give insight into structural preferences of systems with pairwise Yukawa interactions, including and extending to the regime of low-density colloidal suspensions made in a laboratory. As an application of these main results, we self-consistently couple the phase stability problem to the equations for a self-gravitating, hydrostatically stable white dwarf, with fixed overall composition. To our knowledge, this is the first attempt to incorporate complex multinary phases into the equilibrium phase-layering diagram and mass–radius-composition dependence, both of which are reported for He–C–O and C–O–Ne white dwarfs. Finite thickness interfacial phases (“interphases”) show up at the boundaries between single-component body-centered cubic (bcc) crystalline regions, some of which have lower lattice symmetry than cubic. A second application—quasi-static settling of heavy nuclei in white dwarfs—builds on our equilibrium phase-layering method. Tests of this nonequilibrium method reveal extra phases that play the role of transient host phases for the settling species.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

The effect of spiral arms on the Sérsic photometry of galaxies

The Sérsic profile is a widely used model for describing the surface brightness distribution of galaxies. Spiral galaxies, however, are qualitatively different from a Sérsic model. Aims. The goal of this study is to assess how accurately the total flux and half-light radius of a galaxy with spiral arms can be recovered when fitted with a Sérsic profile. Methods. I selected a sample of bulge-dominated galaxies with spiral arms. Using photometric data from the Hyper Suprime-Cam survey, I estimated the contribution of the spiral arms to their total flux. Then I generated simulated images of galaxies with similar characteristics, fitted them with a Sérsic model, and quantified the error on the determination of the total flux and half-light radius. Results. Spiral arms can introduce biases on the photometry of galaxies in a way that depends on the underlying smooth surface brightness profile, the location of the arms, and the depth of the photometric data. A set of spiral arms accounting for 10% of the flux of a bulge-dominated galaxy typically causes the total flux and the half-light radius to be overestimated by 15% and 30%, respectively. This bias, however, is much smaller if the galaxy is disk-dominated. Conclusions. Galaxies with a prominent bulge and a non-zero contribution from spiral arms are the most susceptible to biases in the total flux and half-light radius when fitted with a Sérsic profile. If photometric measurements with high accuracy are required, then measurements over finite apertures are to be preferred over global estimates of the flux.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Experimental and Computational Studies of High Energy Density Plasma Streams Ablated from Fine Wires

This report summarizes progress during the final year of this project to study the physics of high energy density (HED) plasma streams of 10^17-10^20/cm3 density and high velocity (~100-500 km/s). Such streams are produced from 5-250 micrometer diameter wires heated and ionized by a 1 MA, 250 ns current pulse on the COBRA pulsed power facility at Cornell University. Plasma is ablated from the wires and is driven away to high velocity by unbalanced JxB force. A wire, or an array of wires, can persist as an essentially stationary, continuous source of this streaming plasma for >200 ns, even with driving magnetic fields of many Tesla and peak current densities in the plasma of many MA/cm2. At the heart of the ablation stream generation is the continuous transport of mass from the relatively cold, near-solid-density wire "core" into current-carrying plasma within 1 mm of the wire, followed by the magnetic acceleration of that plasma and its trapped flux to form a directed stream. In the first two years of this program, an advancing understanding of ablation physics led to the discovery of several novel wire ablation experimental regimes. In the final year, one of these new HED plasma regimes has been studied in quantitative detail. This regime studies highly reproducible magnetic reconnection in strongly radiating plasma with supersonic and superalfvenic flow, and shock structures in the outflow. The key discovery is that very heavy wires, e.g. 250 micrometer diameter Al or 150 micrometer Cu, behave in a qualitatively different way than the lighter wires typically used in wire-array Z-pinches. Such wires can be configured to produce a static magnetic X-point null geometry that stores magnetic and thermal energy; reconnection and outflow are triggered when the current begins to decrease and the electric field reverses. The reconnecting flow is driven by both magnetic and thermal pressure forces, and it has been found to be possible to vary the configuration so that one or the other dominates. The magnetic null extends into a current sheet that is heated and radiates strongly, with supersonic outflows. This is the first study of reconnection in this HED plasma regime. This compressible, radiative regime, and the triggering mechanism, may be relevant to solar and astrophysical processes. The PERSEUS extended MHD code has been developed for simulation of these phenomena, and will continue to be used and further developed to help interpret and understand experimental results, as well as to guide experimental design. The code is well-suited to simulations of shocks, and includes Hall and electron inertia physics that appear to be of importance in a number of ablation flow regimes, and definitely in the reconnection regime when gradient scales are comparable to the ion inertial scale. During the final year, our graduate student supported by this grant completed a new version of PERSEUS with the finite volume computational scheme replaced by a discontinuous Galerkin method that gives much less diffusive behavior and allows faster run time and higher spatial resolution. The code is now being used to study shock structures produced in the outflow region of the reconnection regime.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2013

Preparation and Testing of Corrosion-and Spallation-Resistant Coatings

This Energy & Environmental Research Center (EERC) project is designed to determine if plating APMT®, a specific highly oxidation-resistant oxide dispersion-strengthened FeCrAl alloy made by Kanthal, onto nickel-based superalloy turbine parts is a viable method for substantially improving the lifetimes and maximum use temperatures of the parts. The method for joining the APMT plate to the superalloys is called evaporative metal bonding and involves placing a thin foil of zinc (Zn) between the plate and the superalloy, clamping them together, and heating in an atmosphere-controlled furnace. Upon heating, the Zn melts and dissolves the oxide skins of the alloys at the bond line, allowing the two alloys to diffuse into each other. The Zn then diffuses through the alloys and evaporates from their surfaces. Laboratory testing to determine the diffusion rate of Zn through the alloys has been completed. We have found that we were not able to create joints when temperatures much lower than the original temperature of 1214°C are used. Therefore, we limited our diffusion rate measurements to the two hold temperatures used in the procedure: 700° and 1214°C. The diffusivity of zinc in both APMT and CM247LC is quite similar at 700°C. Diffusivity in the APMT appears to be slightly higher, but the midline composition after 30 minutes at this temperature is quite similar. At 1214°C, the situation is very different. The calculated diffusivity of zinc in APMT is approximately 15 times higher than in CM247LC or Rene® 80 (~120 vs. ~8 μm²/min) at that temperature. In addition to the diffusion work, the coefficients of thermal expansions were determined for each of the alloys as a function of temperature. This information has been entered into a finite element model using ANSYS so that appropriate force-applying structures can be designed for use in joining structures composed of APMT and the nickel alloys. Gasifier sampling activities continue to determine what types of trace contaminants may occur in cleaned syngas that could lead to corrosion or deposition in turbines firing coal syngas. The EERC has several pilot-scale gasifiers that are continually used in a variety of test configurations as determined by the needs of the projects that are funding the tests. We are sampling both noncombusted and combusted syngas produced during some of the pilot-scale gasifier tests. After modifying our sampling procedures to minimize contamination from the oxidizer, we obtained very good filter samples from both syngas and from the combustion products of the syngas blended with natural gas. Scanning electron microscopy analyses showed that the particles captured on the filter from the syngas were typically 0.2 to 0.5 μm in diameter, whereas those captured from the combusted syngas were slightly larger and more spherical. However, the particles were so small that we could not obtain good spectra from them either at the EERC or JEOL America, the maker of the EERC electron microscope systems. Therefore, the EERC applied for and received time on electron microscopes using different signal analyzers at the Oak Ridge National Laboratory (ORNL) ShaRE User Facility, which is sponsored by the U.S. Department of Energy Scientific User Facilities Division of the Office of Basic Energy Sciences. At ORNL, both x-ray photoelectron spectroscopy (XPS) and Auger electron spectroscopy were performed on the samples because these are surface analyses that analyze electrons emitted from within a few nanometers of the surfaces of the particles and filters. The XPS data show that the particles do not contain any metals and, in fact, have an atomic composition almost identical to that of the polycarbonate filter. We currently believe that this indicates that the particles are primarily soot-based and not formed from volatilization of metals in the fluid-bed gasifier. The data indicate that the soot-based particles are not well burned in the thermal oxidizer, although they are significantly oxidized, nitrided, and sulfidized in the combustor. Ion etching to remove the surfaces of the particles indicates that the oxidation, nitridation, and sulfidation of the particles are primarily surface phenomena.

Electric↗
DOE OSTI2021

M3 milestone: Advanced contact 2021

This report describes advanced contact approaches and implementations in FY21 for use in emerging reactors with geometries that differ from LWR/EBR-II cylindrical fuel. Contact remains a challenging and crucially important component of our modeling toolkit. While significant improvements have been made through mortar and automatic differentiation, we explored advanced approaches (i.e., dual mortar) that yields better conditioned systems and will improve the robustness and performance of BISON contact problems. This effort is relevant to emerging reactor types, such as micro reactors and the corresponding complex and numerous contact surfaces. In this report, improvements of the mortar-based contact formulation are described. Benchmark problems and BISON assessment cases are included to demonstrate the improvements and advantages that are brought by the recent capability. Remaining issues are discussed and corresponding development plans are outlined.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Study of morphology effects on magnetic interactions and band gap variations for 3d late transition metal bi-doped ZnO nanostructures by hybrid DFT calculations

Using density functional theory (DFT) based electronic structure calculations, the effects of morphology of semiconducting nanostructures on the magnetic interaction between two magnetic dopant atoms as well as a possibility of tuning band gaps have been studied in the case of the bi-doped (ZnO){sub 24} nanostructures with the impurity dopant atoms of the 3d late transition metals—Mn, Fe, Co, Ni, and Cu. To explore the morphology effect, three different structures of the host (ZnO){sub 24} nano-system, having different degrees of spatial confinement, have been considered: a two dimensional nanosheet, a one dimensional nanotube, and a finite cage-shaped nanocluster. The present study employs hybrid density functional theory to accurately describe the electronic structure of all the systems. It is shown here that the magnetic coupling between the two dopant atoms remains mostly anti-ferromagnetic in the course of changing the morphology from the sheet geometry to the cage-shaped geometry of the host systems, except for the case of energetically most stable bi-Mn doping, which shows a transition from ferromagnetic to anti-ferromagnetic coupling with decreasing aspect ratio of the host system. The effect of the shape change, however, has a significant effect on the overall band gap variations of both the pristine as well as all the bi-doped systems, irrespective of the nature of the dopant atoms and provides a means for easy tunability of their optoelectronic properties.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2013

Optimization Using Metamodeling in the Context of Integrated Computational Materials Engineering (ICME)

Predictive Design Technologies, LLC (PDT) proposed to employ Integrated Computational Materials Engineering (ICME) tools to help the manufacturing industry in the United States regain the competitive advantage in the global economy. ICME uses computational materials science tools within a holistic system in order to accelerate materials development, improve design optimization, and unify design and manufacturing. With the advent of accurate modeling and simulation along with significant increases in high performance computing (HPC) power, virtual design and manufacturing using ICME tools provide the means to reduce product development time and cost by alleviating costly trial-and-error physical design iterations while improving overall quality and manufacturing efficiency. To reduce the computational cost necessary for the large-scale HPC simulations and to make the methodology accessible for small and medium-sized manufacturers (SMMs), metamodels are employed. Metamodels are approximate models (functional relationships between input and output variables) that can reduce the simulation times by one to two orders of magnitude. In Phase I, PDT, partnered with Mississippi State University (MSU), demonstrated the feasibility of the proposed methodology by employing MSU?s internal state variable (ISV) plasticity-damage model with the help of metamodels to optimize the microstructure-process-property-cost for tube manufacturing processes used by Plymouth Tube Company (PTC), which involves complicated temperature and mechanical loading histories. PDT quantified the microstructure-property relationships for PTC?s SAE J525 electric resistance-welded cold drawn low carbon hydraulic 1010 steel tube manufacturing processes at seven different material states and calibrated the ISV plasticity material parameters to fit experimental tensile stress-strain curves. PDT successfully performed large scale finite element (FE) simulations in an HPC environment using the ISV plasticity model in Abaqus FE analyses of the tube forming, sizing, drawing, welding, and normalizing processes. The simulation results coupled with the manufacturing cost data were used to develop prototype metamodeling (quick response) codes which could be used to predict and optimize the microstructure-process-property-cost relationships. The developed ICME metamodeling toolkits are flexible enough to be applied to other manufacturing processes (e.g. forging, forming, casting, extrusion, rolling, stamping, and welding/joining) and metamodeling codes can run on laptop computers. Based on the work completed in Phase I, in Phase II, PDT proposes to continue to refine the ISV model by correlating and incorporating the uncertainties in the microstructure, mechanical testing, and modeling. Following the model refinement, FE analyses will be simulated and will provide even more realistic predictions as they include an appropriate window of uncertainty. Using the HPC output (FE analyses) as input, the quick-response metamodel codes will more accurately predict and optimize the microstructure-process-property-cost relationships. Furthermore, PDT propose to employ the ICME metamodeling toolkits to help develop a new tube product using entirely new high strength steel. The modeling of the high strength steel manufacturing process will replace the costly and time consuming trial-and-error methods that were used in the tubing industry previously. This simulation-based process prototyping will greatly benefit our industrial partners by opening up new market spaces due to new products with greater capabilities.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Chapter 4: Physically informed deep learning networks for simulating microstructure evolution of 3D polycrystals

As discussed in the previous chapter, high energy diffraction microscopy (HEDM) is used to study the micromechanical evolution of a material during in situ loading. HEDM experiments have been used to verify crystal plasticity (CP) simulations [119, 91, 90, 120], for experimental planning, material design, and to further analyze experimental results. However, Fast Fourier transform-based CP (CP-FFT) or finite element-based CP (CP-FE) methods are often too slow to be used in real-time during an experiment. CP-FFT is faster than CP-FE simulations due to the absence of meshing, but can still take hours to simulate the response of a single volume depending on the size and number of strain steps [127]. Reducing computation time would create a larger exploration space in planning and design, and enable faster analysis of experimental results and real-time feedback during an experiment. This research expands upon previous works to develop a workflow for predicting the full-field evolution of a 3D polycrystal. The workflow is simplified from previous works to predict only orientation and elastic strain tensors (from which stress tensors are calculated). The network is physically informed through loss functions and network architecture for a more robust model. The orientation predictions are informed about the cubic crystal symmetry of the material by incorporating disorientation and misorientation information into the network architecture and loss. The Von Mises stress is used to enforce the correct stress-strain trends in the strain tensor predictions. Additional total strain steps from the elastic and elastoplastic region are included to better capture the stress-strain evolution at smaller total strain steps. Material and hardening parameters are additional inputs into the networks to further inform the network and to study the network’s ability to predict different materials other than those used for training.

36 MATERIALS SCIENCE↗