Microstructural effects on damage evolution in shocked copper polycrystals
Abstract not provided
Lieberman, Evan J.↗
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Effects of dose rate on the microstructure and deuterium retention in γ-LiAlO 2 pellets
This report presents experimental findings obtained from November 2024 to September 2025. Defect accumulation and microstructural evolution during ion irradiation at elevated temperatures are governed by two competing processes: defect production, driven by dose rate, and defect recovery, controlled by defect diffusion, interaction, and annihilation. At a given dose, the resulting microstructural evolution depends on both the dose rate and irradiation temperature. As a continuation of our FY24 tritium science project, which investigated temperature effects at a fixed dose rate, this study focuses on dose-rate effects at a fixed temperature to provide deeper insights into the irradiated microstructure and compositional changes in γ-LiAlO 2 pellets. The study aims to elucidate the impact of dose rate on microstructure, precipitate morphology, deuterium retention, and lithium volatility in γ-LiAlO 2 pellets under sequential 120 keV He + and 80 keV D 2 + ion irradiation. Three dose rates of 7.3×10 4 , 2.9×10 4 and 6.8×10 5 dpa/s were applied to achieve the same total ion fluence of 2×10 17 (He + +D + )/cm 2 at 500 °C, corresponding to a maximum combined dose of 7.55 dpa at ~255 nm. The irradiated pellets were subsequently characterized using scanning transmission electron microscopy (STEM) and time-of-flight secondary ion mass spectrometry (ToF-SIMS). The microstructural response of γ-LiAlO 2 to ion irradiation was found to be strongly dose-rate dependent. At medium and high dose rates, irradiation produced a surface amorphized layer and an underlying crystalline layer containing LiAl 5 O 8 precipitates, with implanted gases accumulating and forming blisters at the crystalline-amorphous interface. It remains to be investigated whether the amorphized layer was produced by He + ion irradiation prior to D 2 + ion irradiation. In contrast, at low dose rates, the material remained crystalline, with cavities, likely gas-filled, distributed around precipitates, within the γ-LiAlO 2 matrix, and along grain boundaries. While precipitate morphology exhibited anisotropy, their size showed little sensitivity to dose rate in the applied range of this study. This result, however, does not rule out the possibility that further reductions in dose rate could influence precipitate size. High dose-rate irradiation enhanced protonium–deuterium isotopic exchange and lithium depletion in the amorphized region. Collectively, the results show that dose rate governs amorphization, gas redistribution, isotopic exchange, and lithium depletion, providing important insights into the mechanisms underlying structural evolution in γ-LiAlO 2 pellets under reactor-relevant irradiation conditions.
22 GENERAL STUDIES OF NUCLEAR REACTORS↗
Surrogate Model Integration with MOOSE XFEM for Creep Crack Growth
Ferritic-martensitic steels are key structural materials for advanced reactors but experience time-dependent deformation and damage under prolonged high temperature and irradiation, leading to creep-driven crack initiation and growth. High-fidelity models—crystal plasticity with irradiation mechanisms, phase-field for microstructural evolution, and continuum-damage viscoplasticity—capture the underlying physics but are too computationally intensive for broad design-space exploration and uncertainty quantification. This milestone advances a scalable alternative by integrating a microstructure-sensitive surrogate creep model into the Multiphysics Object-Oriented Simulation Environment (MOOSE) finite element framework and extending it to fracture via the extended finite element method (XFEM). The surrogate model, developed with collaborators at Sandia and Los Alamos National Laboratories, maps relevant microstructural descriptors to the viscoplastic response of HT9. We embed this surrogate within a coupled deformation-damage workflow in MOOSE/XFEM to simulate creep-driven crack initiation and propagation. Implementation enhancements include updates to the material interface, a plastic correction phase involving microstructure evolution, and fracture criteria to ensure numerical robustness and compatibility with the surrogate structure. Demonstrations on canonical creep benchmarks spanning uniaxial and multiaxial states show that the surrogate reproduces key trends of high-fidelity models while substantially reducing computational cost. The resulting capability bridges physics fidelity and performance, providing a practical path to a predictive, microstructure-aware assessment of creep and fracture in reactor materials.
36 - MATERIALS SCIENCE↗
Understanding the plasticity contributions during laser-shock loading and spall failure of Cu microstructures at the atomic scales
A hybrid atomic-scale and continuum modeling framework is used to study the microstructural evolution during the laser-induced shock deformation and failure (spallation) of copper microstructures. A continuum two-temperature model (TTM) is used to account for the interaction of Cu atoms with a laser in molecular dynamics (MD) simulations. The MD-TTM simulations study the effect of laser loading conditions (laser fluence) on the microstructure (defects) evolution during various stages of shock wave propagation, reflection, and interaction in single-crystal (sc) Cu systems. In addition, the role of the microstructure is investigated by comparing the defect evolution and spall response of sc-Cu and nanocrystalline (nc) Cu systems. The defect (stacking faults and twin faults) evolution behavior in the metal at various times is further characterized using virtual in situ selected area electron diffraction and x-ray diffraction during various stages of evolution of microstructure. Here, the simulations elucidate the uncertain relation between spall strength and strain-rate and the much stronger relation between the spall strength and the temperatures generated due to laser shock loading for the small Cu sample dimensions considered here.
36 MATERIALS SCIENCE↗
Structural Distortion Induced by Manganese Activation in a Lithium-Rich Layered Cathode
The search for batteries with high energy density has highlighted lithium-rich manganese-based layered oxides due to their exceptionally high capacity. Although it is clear that both cationic and anionic redox are present in the charge compensation mechanism, the microstructural evolution of the Li 2 MnO 3 -like phase during anionic redox and its role in battery performance and structural stability are still not fully understood. Here, we systematically probe microstructural evolution using spatially resolved synchrotron X-ray measurements and reveal an underlying interaction between the Li 2 MnO 3 -like domains and bulk rhombohedral structure. Mn ion activation and a previously unobserved structural distortion are discovered at high voltages, and can be related to structural strain present in the Li 2 MnO 3 -like phase upon substantial lithium ion extraction. Moreover, we elucidate a correlation between this structural distortion and irreversible phase transitions by thermally perturbing delithiated samples. These insights highlight a pathway toward achieving high capacity cathode materials required for future commercial applications.
36 MATERIALS SCIENCE↗
Hot deformation behaviors and processing maps of B{sub 4}C/Al6061 neutron absorber composites
In this study, the hot deformation behaviors of 30 wt.% B{sub 4}C/Al6061 neutron absorber composites (NACs) have been investigated by conducting isothermal compression tests at temperatures ranging from 653 K to 803 K and strain rates from 0.01 to 10 s{sup −1}. It was found that, during hot compression, the B{sub 4}C/Al6061 NACs exhibited a steady flow characteristic which can be expressed by the Zener-Hollomon parameter as a hyperbolic-sine function of flow stress. High average activation energy (185.62 kJ/mol) of B{sub 4}C/Al6061 NACs is noted in current study owing to the high content of B{sub 4}C particle. The optimum hot working conditions for B{sub 4}C/Al6061 NACs are found to be 760–803 K/0.01–0.05 s{sup −1} based on processing map and microstructure evolution. Typical material instabilities are thought to be attributed to void formation, adiabatic shear bands (ASB), particle debonding, and matrix cracking. Finally, the effect of the plastic deformation zones (PDZs) on the microstructure evolution in this 30 wt.% B{sub 4}C/Al6061 composite is found to be very important. - Highlights: •The hot deformation behavior of the 30 wt.% B{sub 4}C/Al6061 NACs was first analyzed. •The 3D efficiency map and the instability map are developed. •The optimum hot working conditions were identified and validated by SEM and TEM. •The hot deformation schematic diagram of 30 wt.% B{sub 4}C/Al6061 NACs is developed.
36 MATERIALS SCIENCE↗
A Review on Friction Stir Processing of Titanium Alloy: Characterization, Method, Microstructure, Properties
In the past two decades, friction stir processing (FSP) technology has received considerable attention. FSP can be used to adjust and control the microstructure of materials, including eliminating defects, destroying dendrites and controlling fractions in the second stage, and is therefore widely used in titanium and its alloys for biomedical, aerospace and automotive applications. This article comprehensively reviews the methods of studying FSP, the microstructure evolution of materials and the summary of material properties. It begins with the introduction of the FSW system, characterization, structure and elemental analysis, and simulation and performance testing methods, and then introduces the microstructure evolution mechanism of various titanium materials and discusses in detail the material properties of titanium alloy, namely hardness and wear resistance, elasticity and plasticity, corrosion resistance and biocompatibility. Finally, this review presents unresolved issues and outstanding challenges in FSP technology and reveals the direction of this emerging field of research.
36 MATERIALS SCIENCE↗
Microstructure, Thermal, and Mechanical Properties Relationships in U and UZr Alloys (Final Report)
Uranium-zirconium (U-Zr) alloys are candidate fuel systems for transmutation based reactors that can be used to burn long-lived minor actinides and fission products in fast spectrum reactors. Metallic fuels have also been gaining more recent attention for applications as accident tolerant fuels, as well as for use in small modular reactors. This research focused on a “science-based” approach to capture the connections between U and U-Zr alloys’ three-dimensional (3-D) microstructure, thermal properties, and mechanical properties through closely coordinated experiments and modeling efforts from the unirradiated to the irradiated fuels. Advanced characterization and modeling techniques were used to understand irradiation-induced microstructural evolution and its direct impact on the thermal and mechanical properties of U and U-Zr fuel. Closely coordinated experiments and modeling were performed to provide crucial data that does not currently exist. Overall, this research spanned multiple length and time scales within the models and experiments. The scope of the research encompassed the understanding of the irradiation effects in U and various U-Zr alloys with particular attention paid to three task areas: (1) microstructural evolution, (2) in-situ/ex-situ thermal and mechanical properties, and (3) multiscale modeling connections to microstructure, thermal, and mechanical properties. This research resulted in (1) the 3-D characterization of neutron irradiated U-Zr fuel in multiple phase regions to better understand fission gas swelling and constituent redistribution, (2) development of a microstructural model linking thermal and mechanical properties via in situ Raman and nanoindentation, (3) and mesoscale phase field modeling was coupled with the AEH method in the MOOSE framework was used to calculate the effective thermal conductivities of U-Zr fuels consisting of α-U and δ-UZr 2 heterogeneous microstructures.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Interface-Driven Phenomena in Solids: Thermodynamics, Kinetics and Chemistry
The study of materials interfaces dates back over a century. In solid systems and from an engineering perspective, free surfaces and internal (grain and/or phase) boundaries influence a wide range of properties, such as thermal, electrical and optical transport, and mechanical ones. The properties and the role of interfaces has been discussed extensively in various reviews such as by Sutton and Balluffi. As the characteristic feature size of a materials system (i.e., grain size) is decreased to the nanometer scale, interface-driven physics is expected to dominate due to the increased density of such planar defects. Moreover, interfacial attributes, thermodynamics, and mobility play a key role in phase transformations, such as solidification dynamics and structural transitions in solids, and in homogenization and microstructural evolution processes, such as grain growth, coarsening, and recrystallization. In summary, the set of articles published in this special topic titled: “Interface-Driven Phenomena in Solids: Thermodynamics, Kinetics and Chemistry” covers topics related to microstructure evolution, segregation/adsorption phenomena and interface interactions with other materials defects.
36 MATERIALS SCIENCE↗
Probing rutile solid-phase crystallization of atomically mixed Mn-alloyed TiO 2 coatings through XANES analysis
Phase transformation via dopant introduction is an emerging strategy for tuning the electronic and catalytic properties of oxides. However, developing a general theory of ternary alloys and their microstructure evolution remains challenging due to the knowledge gaps in how point defects such as dopants lead to the formation of complex or metastable phases. We investigate the influence of Mn concentration and annealing temperature on the microstructure evolution of amorphous Mn-alloyed TiO 2 synthesized via Atomic Layer Deposition. In conclusion, our findings reveal a new crystallization pathway resulting in a direct amorphous TiO 2 to rutile transformation without an intermediate anatase phase and our multi-parameter thermal processing conditions show potential for AI-assisted data acquisition and analysis for studying complex oxide coatings.
36 MATERIALS SCIENCE↗
Effect of niobium interlayer in dissimilar friction stir welding of aluminum to titanium
Highlights: • In the present study, FSW of Al to Ti with Nb interlayer has been characterized. • Fragmentation and distribution of Nb and Ti have been correlated with properties. • Ternary mixing and chemical reaction reduced the brittleness of the joint. • Al in the weld nugget showed a gradient in microstructural features. • The weld with Nb interlayer exhibited higher ductility. - Abstract: The most important issue associated with dissimilar welding is the formation of detrimental intermetallics and consequent reduction in mechanical properties of the weld. It was expected that addition of an interlayer would modify the pattern of the intermetallic formation. The present investigation deals with Friction Stir Welding of aluminum (Al) to titanium (Ti) in presence of niobium (Nb) interlayer. X-ray Computed Tomography results highlighted that fine particles of both Ti and Nb are homogeneously distributed. Large Ti particles are substantially fragmented whereas large Nb particles remain as flakes. Microstructural features of the nugget zone indicated a complex mixing of materials. Jointing had been perceived through elemental diffusion at the interfaces of Al/Ti and Ti/Nb. However, Nb restricted the reaction between Al and Ti, and acted as an efficient interlayer to retard the formation of brittle Al{sub 3}Ti intermetallic phase. Mechanisms of microstructural evolution in Al side of the weld have been identified as Dynamic Recovery, Dynamic Recrystallization and particle stimulated nucleation. Significant improvement in the tensile ductility had been observed due to the presence of finer particles. The presence of Nb in the weld nugget influences the microstructural evolution and tensile properties of the weld by reducing the formation of intermetallics.
36 MATERIALS SCIENCE↗
Predictive characterization of aging and degradation of reactor materials in extreme environments. Final report, December 20, 2013 - September 20, 2017
Understanding of reactor material behavior in extreme environments is vital not only to the development of new materials for the next generation nuclear reactors, but also to the extension of the operating lifetimes of the current fleet of nuclear reactors. To this end, this project conducted a suite of unique experimental techniques, augmented by a mesoscale computational framework, to understand and predict the long-term effects of irradiation, temperature, and stress on material microstructures and their macroscopic behavior. The experimental techniques and computational tools were demonstrated on two distinctive types of reactor materials, namely, Zr alloys and high-Cr martensitic steels. These materials are chosen as the test beds because they are the archetypes of high-performance reactor materials (cladding, wrappers, ducts, pressure vessel, piping, etc.). To fill the knowledge gaps, and to meet the technology needs, a suite of innovative in situ transmission electron microscopy (TEM) characterization techniques (heating, heavy ion irradiation, He implantation, quantitative small-scale mechanical testing, and various combinations thereof) were developed and used to elucidate and map the fundamental mechanisms of microstructure evolution in both Zr and Cr alloys for a wide range environmental boundary conditions in the thermal-mechanical-irradiation input space. Knowledge gained from the experimental observations of the active mechanisms and the role of local microstructural defects on the response of the material has been incorporated into a mathematically rigorous and comprehensive three-dimensional mesoscale framework capable of accounting for the compositional variation, microstructural evolution and localized deformation (radiation damage) to predict aging and degradation of key reactor materials operating in extreme environments. Predictions from this mesoscale framework were compared with the in situ TEM observations to validate the model.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
A Model of Grain Boundary Complexion Transitions and Grain Growth in Yttria-Doped Alumina
In this work, we present a physically-parameterized microstructure evolution model for the Yttria-doped alumina system. Yttria-doped alumina is a well-known ceramic system which undergoes first-order phase-like transitions at grain boundaries, which can radically alter interface properties. The change in interfacial properties in turn can radically change microstructure outcomes during processing, including the induction of abnormal grain growth modes. In this work, we develop a simulation that evolves alumina microstructure as a function of yttria concentration and temperature. In the window studied, we achieve strong agreement with reviewed experimental results in identifying the windows for large grains, small grains, abnormal grain growth, and complexion transition kinetics. We then apply the model to study and demonstrate how the possible inclusion of second-phase particles or uneven solute distribution profiles will impact microstructure evolution. It is found that particles do not significantly affect abnormal grain growth in the window studied (but do lead to reduced grain size through pinning effects). It is found that even modest amounts of solute inhomogeneity will result in substantial changes in microstructure outcomes, frequently leading to clusters of abnormal grains. This model largely corroborates the expectations and hypotheses made from recent experimental studies in oxide-doped alumina systems. Further, it is found that there exists a peak transition fraction for the system at which abnormal grain size tends to be maximized.
Grain Growth, Grain Boundary Complexion, abnormal ↗
An atomistically informed mesoscale model for growth and coarsening during discharge in lithium-oxygen batteries
An atomistically informed mesoscale model is developed for the deposition of a discharge product in a Li-O{sub 2} battery. This mescocale model includes particle growth and coarsening as well as a simplified nucleation model. The model involves LiO{sub 2} formation through reaction of O{sub 2}{sup −} and Li{sup +} in the electrolyte, which deposits on the cathode surface when the LiO{sub 2} concentration reaches supersaturation in the electrolyte. A reaction-diffusion (rate-equation) model is used to describe the processes occurring in the electrolyte and a phase-field model is used to capture microstructural evolution. This model predicts that coarsening, in which large particles grow and small ones disappear, has a substantial effect on the size distribution of the LiO{sub 2} particles during the discharge process. The size evolution during discharge is the result of the interplay between this coarsening process and particle growth. The growth through continued deposition of LiO{sub 2} has the effect of causing large particles to grow ever faster while delaying the dissolution of small particles. The predicted size evolution is consistent with experimental results for a previously reported cathode material based on activated carbon during discharge and when it is at rest, although kinetic factors need to be included. The approach described in this paper synergistically combines models on different length scales with experimental observations and should have applications in studying other related discharge processes, such as Li{sub 2}O{sub 2} deposition, in Li-O{sub 2} batteries and nucleation and growth in Li-S batteries.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Modeling discontinuous dynamic recrystallization containing second phase particles in magnesium alloys utilizing phase field method
Pre-existing second phase particles can induce particle stimulated nucleation (PSN) and pinning effect on grain boundaries during DRX process of magnesium alloys. The interaction among pinning effect, PSN mechanism and strain-induced grain boundary migration (SIBM) nucleation mechanism imposes challenge in quantitative study of microstructure evolution. A phase field model that describes discontinuous dynamic recrystallization process considering second phase particles (PF-DDRX-SP) which mainly distribute along grain boundaries is developed. The second phase order parameter with diffusion interface is introduced to the free energy function. With considering the pinning effect of second phase particles on grain boundaries, the grain boundary energy couples the interaction between second phase and grains. The effect of second phase on dislocation density evolution is considered in the model, and the PSN and SIBM mechanism are both executed by limiting the nucleation position to the grain boundary and the second phase interface. For the validation, the initial topology consistent with initial microstructure is applied to the simulation of DRX kinetics and flow behavior of AZ80 magnesium alloy, and great reliability and accuracy of developed model is indicated. Furthermore, through the model, the microstructure evolution with different particle size and with different volume fraction of round particle during DRX process were simulated. Finally, the results show that particles with higher dispersion reduce the number of DRX nuclei, which indicate that second phase particles suppress the nucleation at grain boundaries because of the pinning effect. More importantly, the proposed model could also quantitatively predict the relationships between the parameters of second phase particles and DRX behaviors, and enable to optimize the initial second phase structure in a uniform grain structure during thermomechanical process.
36 MATERIALS SCIENCE↗
Effects of temperature and dose rate on ion-irradiated γ-LiAlO 2 pellets
Defect accumulation and microstructural evolution during ion irradiation at elevated temperatures are governed by competing processes of defect production, driven by the dose rate, and defect recovery, controlled by diffusion, interaction, and annihilation. Here, this study investigates the effects of irradiation temperature and the dose rate on microstructural evolution, deuterium retention, and lithium volatilization in γ-LiAlO 2 pellets subjected to sequential He + and D + ion irradiation. Experiments were performed to a total fluence of 3 × 10 17 (He + + D + )/cm 2 at 623, 673, 723, and 773 K with an average He + dose rate of 7.7 × 10 −4 dpa/s, and to 2 × 10 17 (He + + D + )/cm 2 at 773 K with dose rates of 6.8 × 10 −5 , 2.9 × 10 −4 , and 7.3 × 10 −4 dpa/s. At 623 K, the microstructure was dominated by cavities and fractures with no observable precipitate formation, while small precipitates emerged at 673 K. Increasing the irradiation temperature to 723–773 K promoted the formation of larger, faceted LiAl 5 O 8 precipitates, and surface amorphization, accompanied by pronounced lithium depletion and H–D isotopic exchange. At 773 K, medium and high dose rates produced an amorphized surface layer over a crystalline subsurface containing LiAl 5 O 8 precipitates and blisters at the crystalline–amorphous interface, whereas low-dose-rate irradiation preserved surface crystallinity with cavities distributed in the matrix, around precipitates, and along grain boundaries. Precipitate morphology was anisotropic with limited size dependence on the dose rate. These results elucidate the coupled effects of temperature and the dose rate and demonstrate that sequential He + and D 2 + irradiation at 773 K reproduces key microstructural features and H isotope behavior observed in neutron-irradiated γ-LiAlO 2 at 573 K.
dose rate effects↗
Understanding the Reaction of Nuclear Graphite with Molecular Oxygen
A thorough understanding of oxidation is important when considering the health and integrity of graphite components in graphite reactors. For the next generation of graphite reactors, HTGRs specifically, an unlikely air ingress has been deemed significant enough to have made its way into the licensing applications of many international licensing bodies. While a substantial body of literature exists on nuclear graphite oxidation in the presence of molecular oxygen and significant efforts have been made to characterize oxidation kinetics of various grades, the value of existing information is somewhat limited. Often, multiple competing processes, including reaction kinetics, mass transfer, and microstructural evolution, are lumped together into a single rate expression that limits the ability to translate this information to different conditions. This article reviews the reaction of graphite with molecular oxygen in terms of the reaction kinetics, gas transport, and microstructural evolution of graphite. It also presents the foundations of a model for the graphite-molecular oxygen reaction system that is kinetically independent of graphite grade, and is capable of describing both the bulk and local oxidation rates under a wide range of conditions applicable to air-ingress.
J. Kane, Joshua↗
4D nano-tomography of electrochemical energy devices using lab-based X-ray imaging
Electrochemical energy devices offer a variety of alternate means for low-carbon, multi-scale energy conversion and storage. Reactions in these devices are supported by electrodes with characteristically complex microstructures. To meet the increasing capacity and lifetime demands across a range of applications, it is essential to understand microstructural evolutions at a cell and electrode level which are thought to be critical aspects influencing material and device lifetime and performance. X-ray computed tomography (CT) has become a highly employed method for non-destructive characterisation of such microstructures with high spatial resolution. However, sub-micron resolutions present significant challenges for sample preparation and handling particularly in 4D studies, (three spatial dimensions plus time). Here, microstructural information is collected from the same region of interest within two electrode materials: a solid oxide fuel cell and the positive electrode from a lithium-ion battery. Using a lab-based X-ray instrument, tomograms with sub-micron resolutions were obtained between thermal cycling. The intricate microstructural evolutions captured within these two materials provide model examples of 4D X-ray nano-CT capabilities in tracking challenging degradation mechanisms. Furthermore, this technique is valuable in the advancement of electrochemical research as well as broader applications for materials characterisation.
25 ENERGY STORAGE↗