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At least 55 records · Page 3

Materials structure–property factorization for identification of synergistic phase interactions in complex solar fuels photoanodes

Abstract Properties can be tailored by tuning composition in high-order composition spaces. For spaces with complex phase behavior, modeling the properties as a function of composition and phase distribution remains a formidable challenge. We present materials structure–property factorization (MSPF) as an approach to automate modeling of such data and identify synergistic phase interactions. MSPF is an interpretable machine learning algorithm that couples phase mapping via Deep Reasoning Networks (DRNets) to matrix factorization-based modeling of the representative properties of each phase in a dataset. MSPF is demonstrated for Bi–Cu–V oxide photoanodes for solar fuel generation, which contains 25 different phase combinations and correspondingly exhibits complex composition-structure-photoactivity relationships. Comparing the measured photoactivity to a learned model for non-interacting phases, synergistic phase interactions are identified to guide further photoactivity optimization and understanding. MSPF identifies synergistic interactions of a BiVO 4 -like phase with both Cu 2 V 2 O 7 -like and CuV 2 O 6 -like phases, creating avenues for understanding complex photoelectrocatalysts.

36 MATERIALS SCIENCE↗

INSTRUMENTATION FOR IN-CORE REAL-TIME MECHANICAL TESTING OF STRUCTURAL MATERIALS (INCREASE) PROJECT

Idaho National Laboratory (INL), in collaboration with the Electric Power Research Institute (EPRI), Nuclear Regulatory Commission, French Atomic and Alternative Energies Commission (CEA), Joint Research Centre, Nuclear Research and Consultancy Group, and Research Center Rez, is the operating agent of the In-Core Real-Time Mechanical Testing of Structural Materials (INCREASE) joint experimental program (JEEP) project that operates within the Nuclear Energy Agency (NEA)’s Framework for Irradiation Experiments (FIDES-II) program. The first objective of the INCREASE project is to design a shared capsule that can house a variety of in-core mechanical testing instrumentation for enabling smart irradiation experiments. The second objective is to collect in core stress relaxation data pertaining to high priority stainless steel (SS) materials under light water reactor conditions with target temperature of 340°C +/-20°C and a minimum neutron damage of 2 displacement per atom (dpa). The INCREASE project will be demonstrated in the Massachusetts Institute of Technology Nuclear Research Reactor (MITR).

36 MATERIALS SCIENCE↗

Overview/Recap of the 2020 Accelerated Irradiation of Reactor Structural Materials Workshop

The workshop provided a snapshot look at current international, in-reactor testing and irradiation capabilities. Gaps were identified where possible, and discussions focused on potential mitigation strategies and recommended paths forward. As new material innovations are being developed for in-reactor applications for reactor life extension long-term operation, and advanced reactor technologies, there is an increased need for materials qualification and assessment programs. In-reactor testing capabilities are vital to the on-going success of these DOE-NE programs and initiatives. In recent years, multiple international research reactors have been placed in a permanent shut-down state and have begun full decommissioning. These activities have created new risks in the delivery of on-going and/or expected research programs. Beyond performing simple irradiations in test reactors, few facilities exist internationally which can perform instrumented, in-situ irradiations on structural materials, and with the recent shut down of facilities hosted at Halden and NRU (example: instrumented fatigue loop, and in-situ creep), there are further gaps in the industry left un-filled. A new focus is being placed on the use of accelerator- based technologies to fill in some of these gaps, but these must be viewed as supplemental, and not surrogates to in-reactor capabilities

36 - MATERIALS SCIENCE↗

Improved Axisymmetric and High Temperature Material Structural Modeling in MOOSE and NEML

This report describes improvements made to the solid mechanics formulation in the MOOSE open source finite element simulation environment and the open source Nuclear Engineering Material model Library (NEML) for mechanical constitutive models. The focus of these improvements is to improve the usability and performance of simulations involving one or both pieces of software. Specifically, this work completes a new system for solid mechanics simulations in the MOOSE ecosystem providing exact linearizations and optimal (quadratic) convergence, for a variety of coordinate systems and material types, including large deformation simulations. This work then provides users a framework to build highly efficient mechanical simulations of structures or materials or to couple in additional MOOSE physics modules to build complex, scalable multiphysics simulations.

36 MATERIALS SCIENCE↗

Atomistic‐Level Effects of Noncovalent Interactions and Crystalline Packing for Organic Material Structural Integrity upon Exposure to Gamma Radiation

Developing an atomistic understanding of ionizing radiation induced changes to organic materials is necessary for intentional design of greener and more sustainable materials for radiation shielding and detection. Cocrystals are promising for these purposes, but a detailed understanding of how the specific intermolecular interactions within the lattice upon exposure to radiation affect the structural stability of the organic crystalline material is unknown. This study evaluates atomistic-level effects of γ radiation on both single- and multicomponent organic crystalline materials and how specific noncovalent interactions and packing within the crystalline lattice enhance structural stability. Dose studies were performed on all crystalline systems and evaluated via experimental and computational methods. Changes in crystallinity were evaluated by p-XRD and free radical formation was analyzed via EPR spectroscopy. Type of intermolecular interactions and packing within the crystal lattice was delineated and related to the specific free radical species formed and the structural integrity of each material. Periodic DFT and HOMO-LUMO surface mapping calculations provided atomistic-level identifications of the most probable sites for the radicals formed upon exposure to γ radiation and relate intermolecular interactions and molecular packing within the crystalline lattice to experimental results.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Advances in Rare-Earth Tritelluride Quantum Materials: Structure, Properties, and Synthesis

A distinct class of 2D layered quantum materials with the chemical formula of RTe 3 (R = lanthanide) has gained significant attention owing to the occurrence of collective quantum states, superconductivity, charge density waves (CDW), spin density waves, and other advanced quantum properties. To study the Fermi surface nesting driven CDW formation, the layered RTe 3 family stages an excellent low dimensional genre system. In addition to the primary energy gap feature observed at higher energy, optical spectroscopy study on some RTe 3 evidence a second CDW energy gap structure indicating the occurrence of multiple CDW ordering even with light and intermediate RTe 3 compounds. Here, a comprehensive review of the fundamentals of RTe 3 layered tritelluride materials is presented with a special focus on the recent advances made in electronic structure, CDW transition, superconductivity, magnetic properties of these unique quantum materials. A detailed description of successful synthesis routes including the flux method, self-flux method, and CVT along with potential applications is summarized.

36 MATERIALS SCIENCE↗

Initial development of a method for correlating indentation test results to damage accumulation in high temperature structural materials

This report describes an experimental approach based on microindentation creep or relaxation tests for assessing the remaining creep life of a sample material. The objective for this experimental program is to complement the development of passively loaded in situ surveillance specimens. These surveillance specimens could be placed in future advanced reactors to assess the degradation of structural properties, primary creep and creep-fatigue life, when the material is exposed to actual reactor operating conditions. The specimens and the corresponding indentation test protocol could form the basis of a structural health monitoring program designed to ensure the safe continued operation of the component given the relatively unknown effect of the reactor coolant chemistry, radiation exposure, and other environmental effects on the material properties of the constituent structural materials.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Novel strategies for modal-based structural material identification

Here, we present modal-based methods for model calibration in structural dynamics, and address several key challenges in the solution of gradient-based optimization problems with eigenvalues and eigenvectors, including the solution of singular Helmholtz problems encountered in sensitivity calculations, non-differentiable objective functions caused by mode swapping during optimization, and cases with repeated eigenvalues. Unlike previous literature that relied on direct solution of the eigenvector adjoint equations, we present a parallel iterative domain decomposition strategy (Adjoint Computation via Modal Superposition with Truncation Augmentation) for the solution of the singular Helmholtz problems. For problems with repeated eigenvalues we present a novel Mode Separation via Projection algorithm, and in order to address mode swapping between inverse iterations we present a novel Injective mode ordering metric. We present the implementation of these methods in a massively parallel finite element framework with the ability to use measured modal data to extract unknown structural model parameters from large complex problems. A series of increasingly complex numerical examples are presented that demonstrate the implementation and performance of the methods in a massively parallel finite element framework [7], [5], using gradient-based optimization techniques in the Rapid Optimization Library (ROL) [21].

36 MATERIALS SCIENCE↗

Development of Corrosion Resistant Coatings for Structural Materials for Liquid Fueled Molten Salts Reactors Applications (Final Report)

Current structural alloys, code certified for the MSRs temperature ranges, contain high levels of chromium, making them highly susceptible to molten halide salt corrosion. One potential solution to circumvent the need for code certification of novel alloys, which is expensive and time consuming, is to design claddings that will protect the underlying code certified materials from corrosion damage during operation. In this work, we examined the corrosion of Ni and Cu electroplated, Ni and CuNi weld overlay, Mo-laser clad, and carburized claddings on SS316H for use in molten salt reactor environments. After characterization of the cladded materials (Task 1), static corrosion tests were used to assess corrosion resistance of the claddings in typical molten fluoride salts (Task 2). The corrosion tests were performed in molten FLiNaK at 700°C up to 1000 hours. Pre- and post-corrosion Scanning Electron Microscopy (SEM), energy-dispersive-spectroscopy (EDS), Transmission Electron Microscopy (TEM), X-ray Diffraction (XRD) and glow-discharge-optical-emission-spectroscopy (GDOES) were performed on cladding cross-sections and surfaces to evaluate degradation. The Cu and Ni electroplated samples, as well as the carburized samples, showed excellent corrosion resistance relative to the bare SS316H. To assess high temperature cladding stability, ageing experiments were performed at temperatures up to 900 C in inert atmosphere for the electroplated and carburized samples and a diffusion model was developed to predict long term cladding behavior (Task 3). It was found that the Cu cladding was basically insensitive to the high temperature ageing, except for small secondary phases forming at the interface. On the other hand, the Ni electroplated cladding experienced significant interdiffusion. Nevertheless, the gain in corrosion resistance for a 100μm Ni electroplated cladding is phenomenal, with more than 50% reduction in chromium dissolution from the substrate material for the first 15 years of salt exposure at 700°C. To assess radiation resistance and phase stability, high-temperature 4MeV Ni heavy ion irradiation was performed across the cladding/substrate interface up to 50 displacement-per-atom (DPA) at 500°C and 700°C to assess the phase stability and irradiation behaviors of the electroplated systems (Task 4). The Ni and Cu electroplated systems did not experience void swelling at the contrary to the SS316H substrate due to their nanocrystalline nature. Some level of recrystallization was observed in the cladding, as well as radiation induced segregation and enhanced diffusion. The interface acted as a potent sink for point defects with the presence of a void denuded zone. The mechanical properties of the claddings were assessed using thermal shock, micro-indentation, nano-indentation, and four-point bend testing experiments (Task 5). These experiments were performed on the claddings in as-received, corroded, irradiated, and thermally aged states to determine the effects of typical molten salt reactor environments on cladding integrity. No significant mass loss was observed after repeated thermal shocks. While the electroplated samples softened after high-temperature ageing, irradiation hardening compensate this effect, such that there is little different with the as-received materials. The results of these experiments suggest that the electroplated (copper/nickel) show the greatest promise for application in molten salt reactor development. These claddings prevented any chromium dissolution from occurring during the static corrosion experiments. Additionally, they demonstrated favorable properties for high temperature diffusion, phase stability, interfacial mechanical properties, and irradiation resistance. Weld-overlay cladding are also of great interest and could reach properties similar to the electroplated samples upon optimization (especially with multiple weld passes). The carburized SS316H showed excellent behavior as well, but more work needs to be done to assess their long-term stability. Finally, the Mo-laser clad system was not pursued further due to the manufacturing challenges. It is also worth noting that the Ni cladding systems should behave relatively well in terms of weldability since the Ni-weld overlay microstructure and associated corrosion rate are sound. While the NiCu weld-overlay has even lower corrosion rates than the Ni-weld overlay, more studies on welding of Cu-electroplated systems are necessary since Cu clusters are known to embrittle steels.

36 MATERIALS SCIENCE↗

Dislocation line tension model to improve understanding of the effects of hydrogen on the deformation of structural materials

Decarbonization efforts highlight hydrogen as an attractive alternative to fossil fuels, but its tendency to embrittle structural metals demands careful consideration when designing hydrogen infrastructure. Moreover, the mechanisms by which hydrogen degrades these materials are still being elucidated. The current work develops new computational tools to quantify the different contributions of hydrogen to the energy barrier of cross-slip, a key deformation mechanism. Novel features are implemented to a line tension model, which include the use of non-singular dislocation interactions, character-dependent dislocation energies and simulations of the constriction configurations. A new molecular dynamics technique is developed to calculate the interaction energy between the partials of a dissociated dislocation via fixing the centers of mass of the regions below and above the Shockley partials and performing time-averaged calculations. Hydrogen is found to impact the stacking fault width of dislocations in different ways depending on their characters: it decreases for dislocations with a character θ > 30°, remains unchanged for θ = 30° and increases for θ < 30°. The latter regime is a newly identified mechanism by which hydrogen inhibits cross-slip. Moreover, formation of nano-hydrides is predicted to occur around screw dislocations for high hydrogen concentrations, a phenomenon previously identified only in dislocations with an edge component. If nano-hydrides develop, their influence extending the equilibrium stacking fault width and increasing both the constriction and cross-slip energy barriers dominate over all other hydrogen contributions. The theory and tools developed will pave the way towards a comprehensive understanding of hydrogen-dislocation interactions in structural metals.

08 HYDROGEN↗

Enabling Multi-Material Structures of Co-Based Superalloy Using Laser Directed Energy Deposition Additive Manufacturing

Cobalt superalloys such as Tribaloys are widely used in environments that involve high temperatures, corrosion, and wear degradation. Additive manufacturing (AM) processes have been investigated for fabricating Co-based alloys due to design flexibility and efficient materials usage. AM processes are suitable for reducing the manufacturing steps and subsequently reducing manufacturing costs by incorporating multi-materials. Laser directed energy deposition (laser DED) is a suitable AM process for fabricating Co-based alloys. T800 is one of the commercially available Tribaloys that is strengthened through Laves phases and of interest to diverse engineering fields. However, the high content of the Laves phase makes the alloy prone to brittle fracture. In this study, a Ni-20%Cr alloy was used to improve the fabricability of the T800 alloy via laser DED. Different mixture compositions (20%, 30%, 40% NiCr by weight) were investigated. The multi-material T800 + NiCr alloys were heat treated at two different temperatures. These alloy chemistries were characterized for their microstructural, phase, and mechanical properties in the as-fabricated and heat-treated conditions. SEM and XRD characterization indicated the stabilization of ductile phases and homogenization of the Laves phases after laser DED fabrication and heat treatment. In conclusion, the NiCr addition improved the fabricability and structural integrity of the T800 alloy.

36 MATERIALS SCIENCE↗

Pultrusion and Vitrimer Composites: Emerging Pathways for Sustainable Structural Materials

Pultrusion is a manufacturing process used to produce fiber-reinforced polymer composites with excellent mechanical, thermal, and chemical properties. The resulting materials are lightweight, durable, and corrosion-resistant, making them valuable in aerospace, automotive, construction, and energy sectors. However, conventional thermoset composites remain difficult to recycle due to their infusible and insoluble cross-linked structure. This review explores integrating vitrimer technology a novel class of recyclable thermosets with dynamic covalent adaptive networks into the pultrusion process. As only limited studies have directly reported vitrimer pultrusion to date, this review provides a forward-looking perspective, highlighting fundamental principles, challenges, and opportunities that can guide future development of recyclable high-performance composites. Vitrimers combine the mechanical strength (tensile strength and modulus) of thermosets with the reprocessability and reshaping of thermoplastics through dynamic bond exchange mechanisms. These polymers offer high-temperature reprocessability, self-healing, and closed-loop recyclability, where recycling efficiency can be evaluated by the recovery yield retention of mechanical properties and reuse cycles meeting the demand for sustainable manufacturing. Key aspects discussed include resin formulation, fiber impregnation, curing cycles, and die design for vitrimer systems. The temperature-dependent bond exchange reactions present challenges in achieving optimal curing and strong fiber–matrix adhesion. Recent studies indicate that vitrimer-based composites can maintain structural integrity while enabling recycling and repair, with mechanical performance such as flexural and tensile strength comparable to conventional composites. Incorporating vitrimer materials into pultrusion could enable high-performance, lightweight products for a circular economy. The remaining challenges include optimizing curing kinetics, improving interfacial adhesion, and scaling production for widespread industrial adoption.

Fiber composites↗

Effect of oxide impurities on the corrosion behavior of structural materials in molten LiF-NaF-KF

The corrosion of materials in molten fluoride salts is largely influenced by the presence of impurities in the salt. Very few studies have been done on the effect of oxide impurities on the corrosion of structural alloys in molten fluoride salts. In this study, corrosion behavior of selected alloys was studied in molten FLiNaK with the addition of different oxides such as Li 2 O, NiO, and Cr 2 O 3 . The results show that addition of oxides can lead to significant effects on this corrosion, depending on the type and amount of oxide added and the alloy being used.

14 SOLAR ENERGY↗

Irradiation Damages of Structural Materials under Different Irradiation Environments

For the advancement and development of nuclear systems used in heavy irradiation environments such as fusion DEMO reactors, fission reactors, fast reactors, and accelerator driven target systems, it is necessary to fully understand the changes of mechanical properties and the other properties of the materials induced by irradiation and to clarify the synergistic effect of displacement damage and helium generation. In this study the mechanical property changes and microstructural development induce by displacement damage and helium production have been mainly examined in austenitic stainless steels, 316FR and type304, and ferritic/martensitic steel, HCM12A, irradiated at around 550oC in JRR-3M reactor and/or JOYO fast reactor. At 550°C, 316FR steel was superior to 304 steel in terms of the amount of ductility and strength with respect to irradiation resistance. It is noteworthy that at 550 °C as well as room temperature, the higher fracture strength of the 316FR steels is a remarkable result. It is found that helium atoms strongly influenced on creep lifetime of the irradiated austenitic stainless steel, 316FR. It was found that the ratio of creep rupture time is slightly lower than the lower limit of previous study’s Miyaji and co-workers in the region from 0.01 appm to 1 appm. It is also found that the lower limit of reduction ratio of creep rupture time (irradiation specimen to unirradiation one) does not decrease linearly with the helium production above 10 appm up to about 33 appm. dpa enhanced the reduction of creep lifetime. Recent R&D of high-energy accelerator driven target systems used under heavy irradiation environment is also introduced and discussed for high radiation resistance materials such as Ti alloys with very high number density of nano size precipitate, which have been studying under RaDIATE collaboration, from points of view of irradiation damage and materials development.

radiation damage, structural alloys, neutron irrad↗

MITR & NBSR DDE Irradiations in BR2 – Fluence in LEU Cladding and Structural Materials

The BR2 nuclear reactor is a material testing reactor (MTR) located in Mol, Belgium, and operated by the Belgian Nuclear Research Centre (SCK CEN) since 1963. The reactor is highly versatile as the number and location of fuel elements and control rods can change significantly from cycle to cycle to accommodate different needs. Argonne National Laboratory (ANL or Argonne) Reactor Conversion (RC) team has collaborated with SCK CEN for over a decade on the conversion of domestic and international research reactors from highly enriched uranium (HEU, ≥20 wt.% of 235 U) to low enriched uranium (LEU, <20 wt.% of 235 U) fuel. The U.S. High-Performance Research Reactor (USHPRR) project within the M3 Reactor Conversion Program aims at converting five U.S. high performance research reactors (MITR, MURR, NBSR, HFIR, and ATR) and one critical facility (ATR-C) to LEU fuel. These USHPRRs still use and regularly refuel with HEU fuel. Each facility has a unique reactor design, operating conditions, and fuel element design to accomplish its mission. The goal of the USHPRR project is to convert the USHPRRs and the critical facility to LEU fuel while maintaining experimental performance and ensuring safe facility operation. The current technical report focuses on two reactors requiring very high-density LEU fuel: the Massachusetts Institute of Technology Reactor (MITR) and the National Bureau of Standards Reactor (NBSR). To support the conversion of these reactors, so-called design demonstration elements (DDE) are planned to be irradiated in the BR2 reactor under conditions similar to the targeted reactors and using a prototypic geometry. In support of this experiment, SCK CEN studied and modeled the DDE irradiations using MCNP6.2 to investigate the feasibility of irradiating the MITR DDE and NBSR DDE in BR2. Argonne reviewed and confirmed the conclusions of this study. Structural analysis is another step toward converting USHPRR to LEU fuel. The objective of the current report is to provide information useful to the structural analysis of the NBSR & MITR DDEs to support its irradiation in BR2. Specifically, the goal is to provide the fast neutron (E>0.1MeV) fluence in the cladding of the fuel plates in BR2 for the whole period of irradiation (8 cycles for MITR DDE and 10 cycles for NBSR DDE). Additionally, fast neutron fluences in the side plates and in the NBSR DDE’s outside plates were calculated and reported. Neutronic calculations were performed using MCNP6.2 on the RTRHPC cluster.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗