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DOE OSTI2020

Chiral plasmonic metasurface absorbers in the mid-infrared wavelength range

Chiral metamaterials in the mid-infrared wavelength range have tremendous potential for studying thermal emission manipulation and molecular vibration sensing. In this work, we present one type of chiral plasmonic metasurface absorber with high circular dichroism (CD) in absorption of more than 0.56 across the mid-infrared wavelength range of 5-5.5 mu m. The demonstrated chiral metasurface absorbers exhibit a maximum chiral absorption of 0.87 and a maximum CD in absorption of around 0.60. By adjusting the geometric parameters of the unit cell structure of the metasurface, the chiral absorption peak can be shifted to different wavelengths. Due to the strong chiroptical response, the thermal analysis of the designed chiral metasurface absorber further shows the large temperature difference between the left-handed and right-handed circularly polarized light. The demonstrated results can be utilized in various applications such as molecular detection, mid-infrared filter, thermal emission, and chiral imaging.

42 ENGINEERING↗

DOE OSTI2021

Code validation of SAM using natural-circulation experimental data from the compact integral effects test (CIET) facility

The primary objective of this study is to validate the system analysis code, SAM, using experimental data from the Compact Integral Effects Test (CIET) experimental loop. SAM is a modern system analysis code being developed at Argonne National Laboratory for safety analysis of designs for advanced non-light water reactors (non-LWRs), such as sodium-cooled fast reactors, high-temperature gas-cooled reactors, and fluoride salt-cooled high-temperature reactors (FHRs). To support SAM code development for the wide range of non-LWR applications, it is of paramount importance to validate the code against experiments highly relevant to these reactor concepts. Additionally, the CIET facility, which was designed to reproduce the thermal-hydraulics response of FHRs under both forced- and natural-circulation conditions, has been identified and selected as one of the benchmark test facilities for SAM code validation. In this study, two sets of available CIET tests were selected for SAM code validation purposes, namely, power step change transient tests and steady-state natural-circulation tests. For all selected tests, SAM-predicted results show very good agreement with experimental data. The successful validation of SAM against these selected CIET experiments demonstrates that the computer code is well suited for thermal-hydraulics analysis of FHR designs.

42 ENGINEERING↗

DOE OSTI2021

TOUGH-RFPA: Coupled thermal-hydraulic-mechanical Rock Failure Process Analysis with application to deep geothermal wells

This paper presents a coupled thermal-hydraulic-mechanical (THM) model for simulating failure processes in geological media. The coupling between stress/strain and heat transfer describing how thermal expansion affects stress is based on the theory of thermo-elasticity. Additionally, the coupling between stress/strain and fluid flow describing how pore-pressure affects stress is governed by Biot's consolidation theory. Stress/strain-dependent porosity/permeability/capillary-pressure defines the influence of stress on fluid flow and thermal fields. The THM model is implemented in the solver module that links the multiphase, multicomponent fluid flow simulator TOUGH2 with the geomechanical simulator RFPA (Rock Failure Process Analysis), which is based on the concept that heterogeneity leads to non-linearity and progressive failure behavior. Capability of TOUGH-RFPA simulator was verified by two benchmark problems related to hydraulic-mechanical and thermal-mechanical response in a hollow cylinder. Then the applicability of TOUGH-RFPA was demonstrated for modeling cooling-induced damage around a very deep geothermal well with mesoscopic heterogeneous properties, which showed complex damage evolution and fracturing during well cooling and fluid pressurization.

42 ENGINEERING↗

DOE OSTI2022

Multilevel Analysis, Design, and Modeling of Coupling Advanced Nuclear Reactors and Thermal Energy Storage in an Integrated Energy System

This report discusses the different options for coupling thermal energy storage (TES) systems to advanced nuclear power plants (A-NPPs) in order to enable flexible and hybrid plant operation. An advanced light-water reactor (A LWR), a high-temperature gas-cooled reactor (HTGR) and a liquid-metal fast reactor (LMFR) were selected as the initial use cases for demonstrating a thermally balanced energy storage coupling design for thermal power extraction. The models presented herein showcase several design considerations, focusing on optimal deployment methodologies for achieving steady-state and transient-state operation with minimum disruption to the nuclear power cycle. This first part of the study presents steady-state models developed using Aspen HYSYS®, with the thermal energy bypass for NPP-TES coupling being varied at up to 50%. The various components were sized using the Aspen Process Economic Analyzer (APEA) and Aspen Exchanger Design and Rating (EDR), when applicable. Cost functions from these models were developed using the latest publicly available data obtained from APEA V11. The TES-coupled A-NPP steady-state models and cost functions then provided a baseline for dynamic operation and process optimization by using Idaho National Laboratory (INL)’s Framework for Optimization of Resources and Economics (FORCE) tools. A stochastic optimization of the various energy storage systems coupled to the A-NPPs was then performed using the Risk Analysis Virtual Environment (RAVEN) and its dispatch optimization plugin, the Holistic Energy Resource Optimization Network (HERON). The signal processing and synthetic history capabilities of RAVEN were used to account for the unpredictable behavior of electricity markets. An autoregressive moving average (ARMA) model was used to analyze price signals from the Pennsylvania-New Jersey-Maryland (PJM) market and were applied to the HERON analysis in order to optimize a system with the best economics. Transient modeling evaluation was then performed using Modelica models within the HYBRID repository, which was developed at INL for the Department of Energy Integrated Energy Systems program for the characterization of dynamic integrated system behavior and feedback. This includes evaluation of the TES-coupled A-LWR systems’ impact on physical and thermal system response during imposed system demands. Additional TES-coupled reactor types, coupling approaches, markets, and TES technologies will be evaluated in future work.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Analytical Determination of Radioactive Strontium and Cesium by Thermal Ionization Mass Spectrometry

Thermal ionization mass spectrometry (TIMS) has been evaluated for the detection of the radioactive isotopes of strontium and cesium. The instrument was investigated for the analysis of isotopic ratios of 89Sr to 90Sr and 135Cs to 137Cs in the presence of atomic isobars (Y and Zr for Sr analysis and Ba for Cs analysis). Signicant discrimination using TIMS was found for both Sr and Cs through evaluation using stable isotopes. Fusion procedures with different flux were evaluated for preparation of sample matrices. Chemical separations were developed and used after fusion to isolate the Sr and Cs from a prepared background matrix (i.e., Montana Soil). A graded approach, increasing in stable background isotopes, was performed to monitor the chemistry and instrument response. A thermal neutron irradiation was performed to produce a sample that contained the radioisotopes of Sr and Cs. Even though the irradiated sample was not a certified standard it does provide accurate expectation values via published, well understood cumulative fission yield data. The results presented in this work correlate extremely well with the published data. Furthermore, a significant decrease in uncertainty (by a factor of 5 { 10) was found for the isotopic ratios measured with TIMS compared to the published values.

TIMS, environmental contamination, radiostrontium,↗

DOE OSTI2023

Observation and Modeling of the Thermal Runaway of High-Capacity Pouch Cells Due to an Internal Short Induced by an Indenter

Owing to the complexity of coupling mechanical and electrical solvers for finite element analysis (FEA) of mechanical abuse of a battery, the simulation should be performed by incorporating a local short circuit model activated based on the status of battery elements. However, the approach should also consider various other conditions of the battery simulated, such as the initial state of charge (SOC), for precise simulations of the internal short. This study proposes an approach developed with a mechanical model and single-particle battery model, along with a reaction kinetics model for thermal abuse using LS-DYNA. Several key parameters were selected, such as the activation criteria, kinetic abuse and element integration points during the internal short circuit induced by the indenter. The impact of these key parameters in the FEA on thermal runaway response for various initial SOCs from 25 to 100 % were analyzed. The FEA results obtained were compared against experimental results with various parameters such as activation criterion of internal short, kinetic abuse based on accelerating rate calorimetry (ARC) data. Finally, the root causes of the discrepancy between the FEA and experimental results are discussed regarding integration point what solver can make difference during calculation.

ENERGY STORAGE↗

DOE OSTI2021

Structural damage response of lanthanum and yttrium aluminate crystals to nuclear collisions and electronic excitation: Threshold assessment of irradiation damage

A comparative analysis is performed on the structural damage response and associated mechanisms in lanthanum aluminate and yttrium aluminate crystals under various irradiation conditions by a combination of experimental and theoretical approaches. Under low-energy Au+ irradiation, the damage accumulation curve shows a higher damage rate for LaAlO 3 crystals than YAlO 3 crystals. The relatively low irradiation tolerance of LaAlO 3 to the action of nuclear collisions is ascribed to the large amorphization cross-section and effective cross-section for defect-stimulated amorphization. Under swift Ar 12+ , Ni 19+ and Kr 17+ irradiation with different ion energies and velocities, the formed highly-disordered/amorphous latent tracks with different morphologies in pristine and predamaged crystals are discussed, and the corresponding electronic energy loss and lattice temperature thresholds are quantitatively determined. Compared to YAlO 3 , LaAlO 3 exhibits lower sensitivity and higher damage tolerance to the electronic energy loss process, attributing to its relatively high recrystallization efficiency during the rapid quenching process. Furthermore, the introduction of lattice defects into LaAlO 3 and YAlO 3 crystals considerably enhances the sensitivity and intensity of thermal spike response to the electronic energy loss, and the induced effective modification of track morphologies demonstrates the synergistic effect between the electronic energy loss and pre-existing defects created by nuclear collisions. In this case, even under the action of electronic energy loss below the threshold, the lattice temperature in the nuclear-collision damaged crystalline system could still meet the criterion for track production. The irradiation energy deposited to atoms and induced lattice temperature evolution discussed in this work provide a deeper insight into the complex processes involved in irradiation-induced latent track behaviors.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Demonstration of RELAP5-3D for transient analysis of a dual coolant lead lithium fusion blanket concept

Our research aims to build a multiphysics framework for transient analysis of the Dual- Coolant Lead-Lithium (DCLL) blanket design of the proposed Fusion Nuclear Science Facility (FNSF) for all Onticipated Operational Occurrences (AOOs) using Reduced Order Models (ROMs). This paper presents an assessment of using RELAP5-3D for transient thermal-hydraulic blanket analysis of the DCLL design. Preliminary validation studies for the RELAP5-3D properties were conducted using a representative vertical flow loop model and a comparison study using experimental data from the thermal convection corrosion loops at ORNL. These studies inspected the thermal hydraulic response of Lead-Lithium Eutectic (PbLi) systems within the RELAP5-3D code; mainly pressure drop and heat transfer, as compared to analytical calculations and experimental data. The Magnetohydrodynamic (MHD) pressure drop effect for liquid metal under the effects of a uniform magnetic field was implemented into our models using an equivalent forms loss coefficient based on the phasic momentum equations. We verified our implementation of MHD pressure drop within RELAP5-3D using a systematic approach consisting of two studies. Models were developed to perform comparison studies based on experimental data from the Argonne Liquid metal EXperiment (ALEX) facility and the Magnetohydrodynamic PbLi Experiment (MaPLE) facility. Using the developed validation basis, we built a simplified DCLL channel model within RELAP5-3D, inspected MHD pressure drop and performed transient temperature analysis. The DCLL channel model used radial heating data from the International Thermonuclear Experimental Reactor (ITER) which was normalized to the FNSF design. Here, a representative startup transient was performed using a relative power curve from the initial ramp up of a long-term power pulse of the Tore Supra reactor. This study demonstrated that RELAP5-3D ROMs are capable of accurate transient analysis of the DCLL blanket. We have since utilized MCNP to develop heating profiles based on the FNSF design and are working toward implementing them into our DCLL model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2025

Long-term thermal aging behavior and strength reduction in a laser powder bed fusion 316H stainless steel

The long-term thermal stability of structural alloys is essential for ensuring the safe and reliable operation of nuclear reactors and other power plants. While extensive research has explored the effects of thermal aging on conventional stainless steels, the behavior of additively manufactured (AM) alloys remains less understood. This study examines the thermal aging response of laser powder bed fusion (LPBF) 316H stainless steel (SS) at temperatures ranging from 550 °C to 750 °C over durations of up to 10,000 h (approximately 1.14 years). Advanced characterization techniques, including electron microscopy and synchrotron X-ray diffraction, were used to investigate dislocation recovery and phase evolution. Based on these findings, a time-temperature-precipitation (TTP) diagram was developed for LPBF 316H SS, revealing a 10- to100-fold acceleration in precipitation kinetics compared to wrought 316H SS. A physics-informed model was calibrated using the short-term experimental data, enabling predictions of average precipitate sizes, volume fractions of M 23 C 6 and Laves phases, and changes in molybdenum solute concentration for aging up to 1 × 10⁶ h (114 years). These microstructural insights were further utilized to estimate yield strength and extrapolate strength reduction factors over the extended aging period. Despite the accelerated aging kinetics, LPBF 316H SS demonstrated superior yield strength retention compared to its wrought counterpart. In conclusion, this study establishes a framework for evaluating long-term performance using short-term experimental data and supports the accelerated qualification of AM materials for high-temperature structural applications.

Laser powder bed fusion↗

DOE OSTI2020

Autonomous Strategies for Improved Performance and Reliability of Li‐Ion Batteries

Abstract The battery community has devoted significant effort to improve the performance and reliability of Li‐ion batteries through the development of new materials. The integration of autonomous function provides an alternative strategy to further extend performance. Autonomous material systems mimic the ability of biological systems to self‐protect, sense, regulate, and heal in response to damage and other environmental changes. When incorporated in batteries, these materials enable autonomic restoration of battery performance upon degradation, as well as autonomic shutdown or extinguishment in response to thermal runaway. Successful strategies for improving Li‐ion battery performance include controlled release of microencapsulated functional additives and the integration of self‐healing or adaptive interlayers and binders. These methods have been effective for stabilizing the solid electrolyte interface, preventing battery fires, restoring electrode conductivity, and suppressing Li dendrite growth. Challenges and opportunities exist in the further application of autonomous strategies in the battery environment. A greater variety of encapsulated additives with precise triggered‐release are needed to address specific battery degradation mechanisms. Incorporation of self‐healing polymers in solid‐state batteries facilitates improvement in interfacial and mechanical stability. The integration of autonomous strategies with battery management systems potentially enables enhanced control over multiple battery cycling parameters.

Zhao, Lihong↗

DOE OSTI2024

DECA: Discrete Event inspired Cellular Automata for grain structure prediction in additive manufacturing

Microstructure largely dictates macroscopic material properties and is strongly affected by processing. Therefore, the simulation of microstructure evolution in response to thermal fields during processing is of significant interest within the computational materials science community. Additive manufacturing (AM) has emerged as a technique for producing complex geometries and unique microstructures. Yet, complex and rapid thermal cycles in AM pose computational challenges for existing microstructure models. This work proposes a discrete event inspired cellular automata (CA) approach, titled DECA, to accelerate simulation of grain structure evolution in AM. In contrast to conventional time-stepped CA models, this model directly solves the times capture events would take place allowing for stepping in events rather than time (a technique also found in the field of discrete-event simulation). In comparison to purely serial discrete-event models, DECA allows for temporary violation of the causality constraint, but detects and corrects these violations, leading to an emergent phenomenon dubbed causality rippling, in which previously calculated capture events are overwritten. The amount of repeated calculations, defined by the capture ratio, is taken as a measure of computational inefficiency, and the model parameters that affect this ratio are evaluated. The new DECA approach was found to be more computationally efficient than conventional time-stepped CA models while guaranteeing an accurate solution, which can only be achieved in the conventional models for vanishingly small time steps. Finally, opportunities for parallelization and scaling of the new approach are discussed.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Facets of hydro power and future trends in a Nordic Context

Hydropower technologies bolster high penetration of variable renewable energies (VREs) in the net zero emissions scenarios. Nevertheless, there are various challenges to meeting the ambitious goal, such as stability, reliability, resiliency, security, lack of reactive power, voltage support and inertia, large-scale storage deployment and coordination, interconnectedness, demand-side response, higher thermal cycles with increased start/stops, and inadequate Levelized Cost of Energy (LCOE) for system-wise VRE integration and profitability. This survey conducts a bottom-up analysis to unveil the opportunities to utilize hydropower facilities and disentangle the nested problem for intertwining design features, control algorithms, operation, optimization approaches, incentives, services, and market mechanisms using a three-pillar framework perspective: grid owners, power producers, and machine designers. The survey identified emerging trends in real-time and capacity markets, flexible power systems, and enhanced grid capabilities, including advanced voltage support and updated grid codes. These developments present significant opportunities for hydropower, such as achieving super-flexibility through hybridization, expanded reactive power capabilities, and advanced operational modes like a synchronous condenser and power adequator functionalities. These opportunities require novel design philosophies — including new winding, stator, and rotor configurations, optimized ventilation, and active cooling systems — to enhance performance under stressed grid and climate conditions. Finally, integrating climate and energy models for multi-basin optimization with finer spatial and temporal granularity enhances the planning accuracy for water management of hydropower while addressing environmental challenges. The review delivers helpful prospective suggestions and tools that would serve researchers, power engineers, and stakeholders in making decisions about hydropower technologies and services in 2050 and beyond.

13 HYDRO ENERGY↗

DOE OSTI2021

The role of Si in determining the stability of the θ; precipitate in Al-Cu-Mn-Zr alloys

Precipitate-strengthened Al-Cu-Mn-Zr (ACMZ) alloys demonstrate improved microstructural stability compared to conventional Al-Cu alloys. Si is typically considered an impurity in these alloys, but a systematic analysis of ACMZ alloys with a range of Si levels revealed that there is a Si content range (~0.05 wt. % < Si < ~0.10 wt. %) for achieving optimal high temperature microstructural stability. A combination of hardness testing, scanning electron microscopy, and atom probe tomography has been used to understand the relationship between Si content, aging response, and thermal stability in ACMZ alloys. It is shown that the optimum Si content range corresponds to a reduced as-aged hardness, but a greater hardness value retained by the alloy after thermal exposure to 350 °C for 200 hours. A mechanism is proposed in which optimum Si levels reduce the number density of nucleation sites for θ' precipitates, resulting in larger precipitates that, on average, provide a reduced as-aged strength but are more coarsening resistant. This inherent θ' coarsening resistance allows more time for slow-diffusing Mn and Zr to reach the θ' interface and further stabilize the precipitates. Designing the optimal as-aged microstructure for improved thermal stability of the alloy by controlling impurity levels is a concept that has implications beyond the investigated Al-Cu alloy system.

36 MATERIALS SCIENCE↗

DOE OSTI2023

BISON analysis of FeCrAl and Zircaloy cladding deformation during simulated BWR cyclic dryout conditions

The BISON fuel performance analysis code has been used to study FeCrAl and Zircaloy cladding performance to better understand cladding deformation behavior in boiling water reactors during conditions caused by anticipated operational occurrences (AOOs) or by anticipated transients without scram (ATWS). BISON models of novel separate effects tests simulating ATWS events predicted mechanical responses to thermal cycling boundary conditions. Here, we assessed FeCrAl and Zircaloy deformation and burst models to determine those best suited for cyclic dryout event analysis. In addition, we compared diametral strain profiles of the post-experiment claddings to simulation results. The capability of the BISON code for modeling BWR AOO or ATWS events is promising.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Characterizing Hygroscopic Films of Polyzwitterions in Electric Fields Using Neutron and X-ray Reflectometries: Electrostriction or Mass Loss?

Herein we study responses of thermally annealed ultrathin films deposited on silicon substrates and containing polyzwitterions to applied electric fields by using specular neutron reflectometry (NR). In particular, we applied 7 kV under vacuum at 150 °C on the films containing poly(1-(3-sulfonatopropyl)-2-vinylpyridinium) (P2VPPS) and its blends with either a deuterated ionic liquid (EMIMBF 4 - d 11 ), potassium bromide (KBr), or deuterated sodium polystyrenesulfonate (NaPSS-d 7 ). The voltage was applied over an air gap, and the in situ neutron reflectivity measurements allowed us to measure changes in the films. In all the cases, we measured decreases in thicknesses of the films, which varied up to ~8% depending on the added salt. Posteriori X-ray reflectivity (XRR) measurements on the same films at room temperature reveal that these films were highly hygroscopic, which led to the presence of water in these films. Analysis of the NR and the XRR revealed that the decrease in the thickness of the films in the neutron reflectivity experiments on heating resulted from the loss of water and the ionic liquid but not from electrostrictive effects. The in situ NR and posteriori XRR experiments revealed not only the hygroscopic nature of these films but also depth-resolved structural rearrangements due to the applied electric fields in the films containing electrolytes and polyelectrolytes. This work shows that a combination of NR and XRR can be used to distinguish between mass loss and electrostriction in films containing charged polymers such as polyzwitterions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

In Situ TEM for Structural and Chemical Evolutions of Bimetallic Pt–Ni Nanoparticles at Elevated Temperatures: Implications for Heterogeneous Catalysis

Platinum-based bimetallic nanoparticles (NPs) are of great interest for their applications in catalysis. The catalytic properties of these NPs are significantly dependent on their morphology, structure, and composition, whose response to thermal input remains challenging to be fully understood. This study investigates the thermally induced structural and chemical evolutions of single-crystalline Pt-Ni NPs using in situ transmission electron microscopy. The observed morphological evolution includes the facet development from a truncated octahedron to a spherical-like isotropic shape, followed by the formation of pancake-like ellipsoid shape at high temperatures due to surface atom migration and interfacial wetting enabled by the particle-substrate interaction. Comparative investigations by in situ scanning transmission electron microscopy with energy dispersive X-ray spectroscopy mapping elucidate that the solid-solution compositional configuration can be retained over a large temperature range, while core-shell NPs undergo irreversible solid-solution transitions through chemical homogenization at elevated temperatures. Finally, these findings elucidate the effect of thermal input on structural evolution and compositional redistribution of Pt-Ni bimetallic NPs, offering valuable insights into the design of heterogeneous catalysts.

25 ENERGY STORAGE↗

DOE OSTI2020

Alaskan carbon-climate feedbacks will be weaker than inferred from short-term experiments

Climate warming is occurring fastest at high latitudes. Based on short-term field experiments, this warming is projected to stimulate soil organic matter decomposition, and promote a positive feedback to climate change. We show here that the tightly coupled, nonlinear nature of high-latitude ecosystems implies that short-term (<10 year) warming experiments produce emergent ecosystem carbon stock temperature sensitivities inconsistent with emergent multi-decadal responses. We first demonstrate that a well-tested mechanistic ecosystem model accurately represents observed carbon cycle and active layer depth responses to short-term summer warming in four diverse Alaskan sites. We then show that short-term warming manipulations do not capture the non-linear, long-term dynamics of vegetation, and thereby soil organic matter, that occur in response to thermal, hydrological, and nutrient transformations belowground. Our results demonstrate significant spatial heterogeneity in multi-decadal Arctic carbon cycle trajectories and argue for more mechanistic models to improve predictive capabilities.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

SAM: A Modern System Code for Advanced Non-LWR Safety Analysis

The System Analysis Module (SAM), developed at Argonne National Laboratory and by collaborators at other organizations, is for advanced non–light water reactor safety analysis. SAM aims to provide fast-running, modest-fidelity, whole-plant transient analysis capabilities that are essential for fast-turnaround design scoping and engineering analyses of advanced reactor concepts. To facilitate code development, SAM utilizes the MOOSE object-oriented application framework, its underlying finite element library, and linear and nonlinear solvers to leverage modern advanced software environments and numerical methods. SAM aims to solve tightly coupled physical phenomena, including fission reaction, heat transfer, fluid dynamics, and thermal-mechanical responses in advanced reactor structures, systems, and components with high accuracy and efficiency. Finally, this paper gives an overview of the SAM code development, including goals and functional requirements, physical models, current capabilities, verification and validation, software quality assurance, and examples of simulations for advanced nuclear reactor applications.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗