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At least 109 records · Page 6

Diffusion and Deformation Mechanism Maps in Li Metal from Atomistic Simulations

The rate of Li transport in the Li metal anode is important for the operation of Li metal-solid state batteries. Here, transport rates due to diffusion and creep are predicted in Li using atomistic simulations. First, molecular dynamics is used to estimate the rate of Li diffusion along dislocations and in grain boundary triple junctions. By combining this data with that from a prior study of grain boundary diffusion the dominant mechanisms and rates of self-diffusion in Li polycrystals are predicted as a function of grain size, grain shape, dislocation density, and temperature. Second, the dominant creep mechanisms are predicted and used to estimate critical current densities and void annihilation times. Grain boundary sliding and coble creep are the dominant mechanisms for micron-sized grains. Lastly, a continuum model for interfacial contact loss reveals that high dislocation densities of ∼10 12 /cm 2 enable achieving battery performance targets for Li grain sizes of ∼10 μm.

Batteries↗

Report on FY 2021 testing in support of integrating Alloy 800H and 2.25Cr-1Mo for EPP analysis

The use of simplified Elastic-Perfectly Plastic (EPP) design methods avoids the complexities and limitations of the elastic analysis approach in evaluating strain limits and creep-fatigue damage for Class A metallic coolant boundary components in ASME Boiler and Pressure Vessel Code, Section III, Division 5, Subsection HB, Subpart B. No stress classification and linearization are required in the EPP methods. Further, the strain limits and creep-fatigue damage evaluation procedures based on elastic analysis results were developed for the reactor operating conditions where uncoupled, rate-independent plasticity and stationary creep can be used to approximate the deformation in the component adequately. But at very high temperatures, the deformation is rate-dependent, and it can only be approximated adequately by unified viscoplastic model. Thus, for example, the elastic analysis approach cannot be used to evaluate strain limits and creep-fatigue damage for Alloy 617 above 650 °C. The EPP methods remove the temperature restriction. They can be used to evaluate strain limits and creep-fatigue damage for the full range of temperatures.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Sequences of seismic and aseismic slip on bimaterial faults show dominant rupture asymmetry and potential for elevated seismic hazard

Here we perform numerical simulations of sequences of earthquake and aseismic slip on planar rate and state faults separating dissimilar material within the 2-D plane strain approximation. We resolve all stages of the earthquake cycle from aseismic slip to fast ruptures while incorporating full inertia effects during seismic event propagation. We show that bimaterial coupling results in favorable nucleation site and subsequent asymmetric rupture propagation. We demonstrate that increasing the material contrast enhances this asymmetry leading to higher slip rates and normal stress drops in the preferred rupture propagation direction. The normal stress drop, induced by the bimaterial effect, leads to strong dynamic weakening of the fault and may destabilize the creeping region on a heterogeneous rate and state fault, resulting in extended rupture propagation. Such rupture penetration into creeping patches may lead to more frequent opening of earthquake gates, causing increased seismic hazard. Furthermore, bimaterial coupling may lead to irregular seismicity pattern in terms of event length, peak slip rates, and hypocenter location, depending on the properties of the creeping patches bordering the seismogenically active part of the fault. Our results highlight robust characteristics of bimaterial interfaces that persist over long sequence of events and suggest the need for further exploration of the role of material contrast in earthquake physics and models of seismic hazard.

58 GEOSCIENCES↗

Update on the Current R&D Activity in the U.S.

This presentation is to fulfil DOE commitment to GIF VHTR Materials PMB. Notched creep rupture testing: Weldment V-notch specimen test finished. 800C 60MPa, 15,716 hour rupture life. Two double V-notch specimen tests have finished. Crack growth tests: System modification was required for creep and creep-fatigue testing, Epsilon 3548COD Extensometer has been ordered, to allow load-line displacement measurements, to be paired with direct current potential drop already used to measure crack length, Sample redesigned in accordance to ASTM E2760 and E1457 to allow for both creep and creep-fatigue crack growth rate testing. Alloy 800H Weldments (1/2) and Alloy 800H Weldments (2/2), Variable Fatigue Testing, and Multi=axial Stress Relaxation. Continue work to finish 800H model, examine ?universal? constitutive model form.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Creep deformation and cavitation in an additively manufactured Al-8.6Cu-0.4Mn-0.9Zr (wt%) alloy

Creep deformation and cavitation were investigated at 300 ºC in both tension and compression for an additively manufactured Al-8.6Cu-0.5Mn-0.9Zr (wt%) alloy in the as-fabricated state and after various aging treatments (aging at 300 °C/200 h or 350 °C/24 h and overaging at 400 °C/200 h). Creep mechanisms at 300 °C were determined by relating the measured creep response to corresponding microstructural and X-ray computed tomography observations. In compression, alloys in the as-fabricated and two aging conditions exhibited similarly high creep resistance. Overaging (400 °C/200 h) led to substantial coarsening of intragranular θ-Al2Cu precipitates and an expected drop in their Orowan strengthening contribution. In tension, minimum strain rates comparable to those in compression were obtained at any given stress; however, upon accumulation of some plastic strain in the matrix, creep cavities started to form, leading to accelerated tertiary stage creep deformation and rupture. Cavitation occurred exclusively along melt pool boundaries due to locally enhanced diffusion enabled by (i) large grain-boundary area in adjacent fine-grained zones and (ii) localization of creep strain in nearby heat-affected zones. Although cavity growth was initially diffusion-controlled, its rate was determined by matrix creep rate, consistent with constrained cavity growth mechanisms. This study reveals how microstructural complexities induced by the additive manufacturing process affect the creep and cavitation behavior of Al-Cu-Mn-Zr alloys. The underlying creep and cavitation mechanisms uncovered in this study point to pathways that improve the high-temperature properties of additively manufactured alloys.

36 MATERIALS SCIENCE↗

Continuum Damage Mechanics Modeling of High-Temperature Flaw Propagation: Application to Creep Crack Growth In 316H Standardized Specimens and Nuclear Reactor Components

Predicting creep crack growth (CCG) of flaws found during operation in high-temperature alloy components is essential for assessing the remaining lifetime of those components. While defect assessment procedures are available for this purpose in design codes, these are limited in their range of applicability. This study assesses the application of a local damage-based finite-element methodology as a more general technique for the prediction of CCG at high temperatures on a variety of structural configurations. Numerical results for stainless steel 316H, which are validated against experimental data, show the promise of this approach. This integration of continuum damage mechanics (CDM) based methodologies, together with adequate inelastic models, into assessment procedures can therefore inform the characterization of CCG under complex operating conditions, while avoiding excessive conservatism. This article shows that such modeling frameworks can be calibrated to experimental data and used to demonstrate that the degree of tri-axiality ahead of a growing creep crack affects its rate of growth. The framework is also successfully employed in characterizing CCG in a realistic reactor pressure vessel geometry under an arbitrary loading condition. These results are particularly relevant to the nuclear power industry for defect assessment and inspections as part of codified practices of structural components with flaws in high-temperature reactors.

42 ENGINEERING↗

Modeling Metallic Fuel using Peridynamics

Based on available modeling and simulation capabilities of peridynamics module in MOOSE framework for oxide fuel, the overall goal of this project is to further develop the peridynamics capabilities for modeling metallic fuel. It includes two major tasks: 1) develop validated scheme to handle the shape tensor singularity due to insufficient active neighbors of a material particle in the peridynamic correspondence model for fracture problems, and 2) develop failure modeling scheme including failure criterion for metallic fuels. Before the peridynamics can be applied to model metallic fuel, the formulation instability of the peridynamic correspondence model should be addressed. The PI first worked on developing new stabilization method to improve the performance of the peridynamic correspondence model and reduce the possibility of getting a singular shape tensor while applying the model for fracture problems. The new stabilization scheme uses bond-associated weight function rather than bond-associated horizon. Compared to bondassociated horizon stabilized method, this new stabilization scheme has better performance with improved prediction accuracy and reduced free surface effect. Using this newly developed stabilization, materials models from BISON can be directly used in peridynamics for metallic fuels, such as fission rate and burnup dependent creep and swell models. Publication of this work is under preparation.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

High temperature creep model development using in-situ 3-D DIC techniques during a simulated LOCA transient

In-situ strain measurements of fuel cladding can enable high-throughput data collection and validation to support accelerated qualification of cladding materials. Here, in this work, 3D digital image correlation was used to map strain for both Zircaloy-4 (Zry-4) and Cr-coated Zry-4 during two types of cladding rupture experiments: isobaric temperature ramp tests at 5 °C/s and isothermal pressure jump tests at 600 °C. Zry-4 strain data initially showed a temperature dependence expected for creep deformation, yet a shift to a new plastic deformation mechanism not reported in literature dominated during the finals seconds prior to rupture. Cr-coated Zry-4 did not show the change in deformation mechanism at the end of life and showed a delay in measurable creep deformation. Stress dependences were similar for Zry-4 and Cr/Zry-4 during pressure jump tests. Cr-coatings were found to decrease the strain rate during both testing scenarios. Creep parameters were calculated to support modelling efforts regarding design basis accidents.

36 MATERIALS SCIENCE↗

Improved Creep Testing Approach for Bentonite EBS

In the United States, the nuclear reactor contributes 18.7 percent of the nation’s total electricity generation and produces a significant amount of spent nuclear fuel (SNF) and high-level waste. Because SNF is being stored for longer periods than initially envisioned, the U.S. Department of Energy Office of Nuclear Energy, Office of Spent Fuel and Waste Science and Technology is assessing the technical performance of the SNF storage systems after extended durations. The concept of a sustainable geologic repository for SNF disposal relies heavily on the safety provided by multiple barriers, such as repository host rock, overlying rock formation, and human-made engineered barrier systems (EBS). One of the major components of EBS is bentonite-based buffer materials that isolate the nuclear-waste canisters from the host rock and fill the void left in the horizontally drilled boreholes. The resaturated bentonite has a swelling characteristic, which is useful for self-sealing the microcracks in the host rock and supporting the canister’s heavy weight. However, factors such as nonuniformity in the saturation, swelling pressure of bentonite, and the high temperature at the canister-bentonite interface may lead to instability of the waste canister inside the borehole. Therefore, evaluating the long-term deformation of bentonite-based material is necessary. RESPEC Company, LLC recently completed a preliminary study for the U.S. Department of Energy (DE SC0022804) that is attempting to understand the time-dependent deformation in the consolidated sand/bentonite (SB) specimens through triaxial creep experiments and improve the understanding of EBS performance under anticipated repository conditions. The project included developing a standard testing procedure for preparing the consolidated core specimen from a mixture of sand and bentonite in a 50:50 ratio by weight, fabricating a new pressure vessel in-house, modifying existing creep equipment to perform triaxial creep experiments on consolidated SB specimens, and performing six long-term triaxial creep experiments under low-deviatoric stress at two different temperature conditions, which is representative of hypothetical conditions that might be encountered in a geologic repository within a reasonable rate of success in completing creep experiments. The consolidated SB specimen was prepared using the novel specimen preparation procedure and had physical characteristics (e.g., moisture content and bulk density) reasonably comparable with the properties of bentonite-based buffer, which is proposed to be used in the EBS in the Swedish KBS-3H design and the Swiss design of SNF disposal in the horizontal drifts. The newly fabricated pressure vessel could withstand the confining pressure of up to 15 megapascals (MPa) while maintaining the test temperature of up to 90 degrees Celsius (°C) for long-term creep experiments. The preliminary results from the triaxial creep experiments suggested that the consolidated SB specimen may experience time-dependent deformation at a low-deviatoric stress state and room temperature condition. Based on the deformation recorded in the SB specimen from axial and radial linear variable differential transformers (LVDTs) and physical characteristic changes, it is apparent that the time-dependent deformation is a combination of consolidation and creep, which is influenced by the level of deviatoric stresses and temperature. The systematic creep testing of bentonite-based specimens helped develop a standard testing procedure applicable for analyzing the similar characteristics of shale or clay-like materials in different geologic conditions outside repository science, including in civil engineering and infrastructure projects, underground and open pit mining, and deep drilling.

58 GEOSCIENCES↗

Experimental and Numerical Characterization of High Temperature Deformation Behavior of 347H Stainless Steel

This study investigates how temperature affects the plasticity and thermal creep behavior of 347H stainless steel under uniaxial tension. The research combined experimental testing with advanced computational modeling. Two types of experiments were conducted: uniaxial tensile tests at temperatures from 100°C to 750°C using strain rates of ~10⁻⁴ s⁻¹, and creep tests at temperatures between 600°C and 750°C under various stress levels. These experimental results were used to develop and validate a new integrated mechanistic model that can predict material behavior under any loading condition while accounting for both stress and temperature effects. The model was implemented using a polycrystalline microstructure simulation framework based on elasto-viscoplastic Fast Fourier Transform (EVPFFT). It incorporates three key deformation mechanisms: thermally activated dislocation glide, dislocation climb, and vacancy diffusional creep. The model accounts for internal stress distribution within single crystals and considers how precipitates and solute atoms (both interstitial and substitutional) affect dislocation movement. After validation against experimental data, the model was used to generate Ashby-Weertman deformation mechanism maps for 347H steel, providing new insights into how microstructure influences the activation of different creep mechanisms.

Joy, Jobin K.↗

Concurrent measurement of strain and chemical reaction rates in a calcite grain pack undergoing pressure solution: Evidence for surface-reaction controlled dissolution

Pressure solution is inferred to be a significant contributor to sediment compaction and lithification, especially in carbonate sediments. For a sediment deforming primarily by pressure solution, the compaction rate should be directly related to the rate of calcite dissolution, transport along grain contacts, and calcite reprecipitation. Previous experimental work has shown that there is evidence that deformation in wet calcite grain packs is consistent with control by pressure solution, but considerable ambiguity remains regarding the rate limiting mechanism. We present the results of laboratory compaction experiments designed to directly measure calcite dissolution and precipitation rates (recrystallization rates) concurrently with strain rate to test whether measured rates are consistent with predicted rates both in absolute magnitude and time evolution. Recrystallization rates are measured using trace element chemistry (Sr/Ca, Mg/Ca) and isotopes (87Sr/86Sr) of fluids flowing slowly through a compacting grain pack as it is being triaxially compressed. Imaging techniques are used to characterize the grain contacts and strain effects in the post-experiment grain pack. Our data show that calcite recrystallization rates calculated from all three geochemical parameters are in approximate agreement and that the rates closely track strain rate. The geochemically inferred rates are close to predicted rates in absolute magnitude. Uncertainty in grain contact dimensions makes distinguishing between surface reaction control and diffusion control difficult. Measured reaction rates decrease faster than predicted from standard pressure solution creep flow laws. This inconsistency may indicate that calcite dissolution rates at grain contacts are more complex, and more time-dependent, than suggested by geometric models designed to predict grain contact stresses.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Catch bond kinetics are instrumental to cohesion of fire ant rafts under load

Dynamic networks composed of constituents that break and reform bonds reversibly are ubiquitous in nature owing to their modular architectures that enable functions like energy dissipation, self-healing, and even activity. While bond breaking depends only on the current configuration of attachment in these networks, reattachment depends also on the proximity of constituents. Therefore, dynamic networks composed of macroscale constituents (not benefited by the secondary interactions cohering analogous networks composed of molecular-scale constituents) must rely on primary bonds for cohesion and self-repair. Toward understanding how such macroscale networks might adaptively achieve this, we explore the uniaxial tensile response of 2D rafts composed of interlinked fire ants ( S. invicta ). Through experiments and discrete numerical modeling, we find that ant rafts adaptively stabilize their bonded ant-to-ant interactions in response to tensile strains, indicating catch bond dynamics. Consequently, low-strain rates that should theoretically induce creep mechanics of these rafts instead induce elastic-like response. Our results suggest that this force-stabilization delays dissolution of the rafts and improves toughness. Nevertheless, above 35 % strain low cohesion and stress localization cause nucleation and growth of voids whose coalescence patterns result from force-stabilization. These voids mitigate structural repair until initial raft densities are restored and ants can reconnect across defects. However mechanical recovery of ant rafts during cyclic loading suggests that—even upon reinstatement of initial densities—ants exhibit slower repair kinetics if they were recently loaded at faster strain rates. These results exemplify fire ants’ status as active agents capable of memory-driven, stimuli-response for potential inspiration of adaptive structural materials.

Science & Technology - Other Topics↗

A constitutive framework for rocks undergoing solid dissolution

Here, we formulate a time-dependent damage theory for rocks subjected to mechanical deformation and solid dissolution. The constitutive description is inspired by the transition state theory, which states that the rate of dissolution is a function of the reactive surface area measured through the crack density in the volume. We use a gradient-enhanced damage framework in which damage depends on the deformation of the material as well as on the amount of solid mass dissolved over time. The gradient-enhanced formulation is characterized by a three-field variational formulation with the solid displacement, nonlocal equivalent strain, and nonlocal rate of solid dissolution as the basic state variables. Traditionally, time-independent damage theories have only allowed damage to increase with increasing external load. In the proposed framework, the degree of damage may increase due to solid dissolution even when the external load is held fixed. In this way, solid dissolution is viewed as a process that is responsible for bringing about rate-dependent effects such as creep and stress-relaxation, which are two common features of geomaterial behavior.

42 ENGINEERING↗

Heat Transfer Experiments of a 1st Stage Blade Cascade for Supercritical CO2 Oxy-Combustion Turbine Application

The results of internally cooled 1st stage blade (S1B) cascade testing in a supercritical CO2 environment is presented. The turbine blade design has been previously established for the end application of an oxy-combustion turbine operating in the Allam-Fetvedt cycle with turbine inlet conditions of 305 bar and 1150°C. The internally cooled blade features leading edge (LE) region impingement cooling, mid-section ribbed serpentine passages, and a pin-finned trailing edge (TE) region before cooling ejection holes. The geometry for the tested blade cascade has a cooled central blade with un-cooled blades on either side to match flowpath areas of the actual turbine. The flowpath reuses internal components previously employed for mid-section region ribbed serpentine passage experiments that established Nusselt number enhancement ratios over a range of Reynolds numbers from 100,000-400,000. New components include flow conditioning plates upstream and downstream of the blade cascade to adequately represent the flow field and blade external heat transfer coefficient profiles for the actual turbine. The cooled central blade utilizes uniform crystal temperature sensors (UCTS) with six sensors each on the blade pressure and suction surfaces distributed radially and from LE to TE. The post-processed UCTS quantified the maximum wall temperature seen at each installed sensor location. The test procedure consisted of establishing supercritical CO2 cooling flow temperature and flow rate and maintaining it throughout the test. The flow rate aims to match that for the actual in-service turbine blade design and is maintained through an orifice restriction to keep the pressure differential between internal cooling flow and external hot flow nearly constant. For the sCO2 flow path external to the blade, temperatures were ramped throughout the test via control of the test loop’s natural gas burner heater. The maximum temperature seen was 468°C and held constant for a duration of 10 minutes at which the blade metal temperature was predicted to be at its maximum before ramping down. For the turbine blade design for service inlet conditions, external flow path computational fluid dynamics (CFD) results and an internal cooling 1-D thermal and hydraulic flow network model using experimentally validated correlations served as thermal finite element (FE) boundary conditions to predict blade metal temperatures. These predicted temperatures were subsequently utilized in a structural FE model to predict blade life ratings dictated by Haynes 282 creep strength data, having a strong dependence on temperature. The boundary conditions experienced during testing are used in the same workflow and compared to the experimental results, with the goal of validating the analysis methodology and providing insight on the uncertainty in local metal temperature predictions.

20 FOSSIL-FUELED POWER PLANTS↗

Development of High-Performance Ni-base Alloys for Gas Turbine Wheels Using a Coprecipitation Approach (Final Technical Report)

In this project, a synergistic approach involving experiments informed by modelling was used to develop γ'/γ'' coprecipitation-strengthened Ni-base superalloys for land-based gas turbine wheels. In thick sections of such turbine wheels, the slow cooling rate normally observed, as well as variations in cooling rate could potentially result in drastically inhomogeneous and coarsened microstructure. Thus, ten alloy compositions were selected based on coprecipitation and sluggish γ’ growth and coarsening during three iterations of alloy development, assisted by extensive CALPHAD modeling. Phase equilibrium calculations, informed by the characterization of early alloys, were successful in predicting suitable aging treatments to obtain bimodal coprecipitate distribution in several alloys. These aging treatments were applied to the subsequent round of alloys and the resulting microstructures were characterized in detail. Two different cooling rates were used during each of these heat treatments to simulate the range of cooling rates observed in a thick section forging. The microstructures were used to calibrate a multi-phase field model (MPF), which was used to study the formation mechanisms of various coprecipitate morphologies observed in the experiments. Following this, the most promising alloys in each round were selected and studied using high temperature tensile and creep tests. Considering that a slower cooling rate would lead to a strength debit, while a faster cooling rate might lead to a decline in creep rupture life of a full-scale wheel, tensile tests were carried out for slower cooled samples, while creep tests were carried out for faster cooled samples. The deformation microstructures were then characterized using advanced characterization techniques such as Diffraction Contrast-Scanning Transmission Electron Microscopy (DC-STEM) and Electron Channeling Contrast Imaging (ECCI). Further, a mean-field creep model was developed and calibrated using these experimental findings to predict long-term creep behavior of these coprecipitation-strengthened alloys.

36 MATERIALS SCIENCE↗

Creep and Creep Fracture Modeling with Surrogate Creep Models and the Extended Finite Element Method

Alloy components in advanced nuclear reactors will be subjected to environmental conditions that could include high temperatures, irradiation, and exposure to corrosive salts. These conditions could lead to the formation of crack-like defects, which could grow over time in a mechanism known as creep crack growth (CCG). Predicting growth rates of these defects is important for assessing the safe operating life of advanced reactors. This project documents progress toward developing and testing next-generation data-driven constitutive models for deformation creep. It also documents the application of the extended finite element method in conjunction with surrogate creep models to predict CCG parameters under a variety of conditions. These important incremental developments contribute to the longer-term objective of developing microstructure-aware constitutive models that can be used for predicting creep deformation and CCG at the component scale with improved accuracy.

36 MATERIALS SCIENCE↗

Irradiation damage reduces alloy corrosion rate via oxide space charge compensation effects

Radiation effects in materials often compound and accelerate other detrimental phenomena such as embrittlement, oxidation and creep. However, irradiation can also decrease the oxidation rate, for instance with ZrNb alloys nuclear fuel cladding. In this study, we rationalize this observation on Zr-0.5Nb alloy by introducing a mechanism based on oxide space charge modification, resulting from irradiation enhanced Nb clustering. Here, this mechanism is investigated using a multiscale approach: from the macroscale, to determine post-irradiation oxidation kinetics, to the atomic scale, using in-situ atom probe tomography sample oxidation, to observe elemental solute redistribution across the oxide/metal interface. The mechanism is further supported by high resolution transmission electron microscopy characterization and density functional theory calculations. A point defect model is proposed to account for oxide space charge effects and their changes under irradiation. This integrated, multiscale experimental and modeling approach challenges the current paradigm on irradiation effects and how they can potentially improve materials performance in extreme environments.

36 MATERIALS SCIENCE↗