Molecular dynamics exploration of helium bubble nucleation and growth mechanisms in Fe 70 Ni 11 Cr 19 austenitic stainless steel
The growth of helium bubbles impacts structural integrity of materials in nuclear applications.
36 MATERIALS SCIENCE↗
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Collapse of helium-filled voids in extreme deformation: Dislocation mechanisms
The mechanisms responsible for the collapse of helium-filled bubbles during the passage of shock waves in monocrystalline copper are revealed. Both internal pressure (caused by pre-existing helium atoms) and bubble size are varied in molecular dynamics simulations to understand the atomistic scale deformation as they are subjected to shock compression at pressures of 48, 123, and 170 GPa, corresponding to particle velocities of 1.0, 2.0, and 2.5 km/s. Both empty and helium filled bubbles serve as dislocation sources, generating intense, localized plastic regions. There are distinct differences in the collapse of empty voids compared to He-filled bubbles, the former requiring less stress and generating a greater density of dislocations for a given shock strength. Additionally, a generalized model for dislocation emission is proposed, where the inclusion of shear stress generated by the helium bubble increases the critical stress to generate dislocations at the defect surface, demonstrating the change in plastic deformation.
36 MATERIALS SCIENCE↗
Helium-bubble-enhanced disordering of intermetallic phase under irradiation
Understanding and controlling phase transformations in metals and alloys under irradiation is vital to the design of irradiation-tolerant materials. The L1 2 -ordered intermetallic phase in nickel-based superalloys provides superior high-temperature mechanical properties and corrosion resistance. Here, we studied the order-disorder transformation kinetics of an L1 2 -structured gamma-prime phase in nickel-based superalloy Rene N4 under krypton ion irradiation and the effect of pre-implanted helium gas bubbles on the kinetics of phase transformation. Furthermore, the presence of pre-implanted helium gas bubbles significantly enhances the order-disorder transformation of L1 2 -structured gamma-prime phase under irradiation at 300 °C. The evolution of pre-implanted helium gas bubbles under irradiation implies that helium gas bubbles could effectively trap irradiation-induced vacancies and impede the reordering process of anti-site defects in gamma-prime phase.
36 MATERIALS SCIENCE↗
A methodology for customizing implantation profiles of light ions using a single thin foil energy degrader
We report a method was developed to quantify the spatial distribution and implantation depth of energy-degraded light ions with a thin foil rotating energy degrader for use during multiple ion beam irradiation. The methodology covers three physical phenomena: ions passing through the thin foil, ions travelling through the vacuum to the target, and ion implantation into the target, and accounts for the distribution of ions both in depth and in plane. The processes of energy straggling and scattering were calculated using SRIM. The effects of raster-scanning, and the geometry of the system were implemented in scripts handling the SRIM output files. Elastic backscattering (EBS) using 2.38 MeV H+ protons was used to measure the helium depth profiles after implantation with and without thin foil energy degradation. Defect analysis with transmission electron microscopy confirmed the implantation profiles measured with EBS and calculated with SRIM.
46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
Influence of implantation temperature and He implantation-induced defects on morphological evolution of co-deposited Cu-Mo nanocomposites
Here, we investigate the effect of high-temperature helium (He) implantation on microstructural evolution in physical-vapor-co-deposited nanocomposite thin films of copper (Cu) and molybdenum (Mo). The microstructure morphologies of He-implanted and He-free domains are characterized using transmission electron microscopy and statistical analysis. High implantation temperatures (500°C and 750°C) lead to coarsening of Cu and Mo domains and their eventual reorientation. The microstructure evolution in He-implanted and He-free domains is comparable, indicating that implantation-induced defects do not accelerate the coarsening of the nanocomposite as compared to annealing alone. This observation contrasts with previously reported effects of implantation-induced defects on single-phase nanocrystalline metals, which include enhancement of grain growth by increasing self-diffusivity or its inhibition by pinning of grain boundaries.
36 MATERIALS SCIENCE↗
Microstructure analysis of laser beam weldments performed on neutron-irradiated 304L steel containing 3 and 8 appm helium
We report that AISI 304 L austenitic stainless steel is one of the major structural materials used in light water reactors (LWRs). In the future, 304 L components may require repair, and several welding techniques have been proposed as candidates. In this study, laser beam welding using the low-energy contribution approach was performed in ~2016 on neutron-irradiated AISI 304 L steel with nominal values of 3 and 8 appm helium (He). The goal was to investigate the impact of helium on the irradiated material weldability and evaluate helium-associated damage. The weld and heat-affected zone (HAZ) microstructure was studied using scanning electron microscopy, electron backscatter diffraction, and transmission electron microscopy (TEM). Analysis of the weldment cross-sections did not reveal severe cracking. Still, evidence of incipient helium-associated damage was observed in the HAZ, manifesting as degraded grain boundaries (GBs) “decorated” by pore chains and mostly small (i.e., ≤ 25-30 µm) scattered cracks. The largest observed crack was ~50 µm in length. Helium-associated damage was localized within ~200-300 µm of the weld pool boundary, and the fraction of the compromised GBs, as a rule, was below ~9-11% of the total GB network. TEM analysis showed significant annealing of the radiation-induced defects at distances up to ~300 µm from the weld pool boundary. Inside the HAZ, the cavities (likely, helium bubbles) tended to form at GBs and inclusions, such as manganese sulfide precipitates in the grain interior. Crystallography analysis of the HAZ damage showed that random high-angle boundaries were most susceptible to helium-associated damage. In contrast, low-angle random boundaries and twin boundaries appeared to be strongly resistant to degradation from the combined effects of helium and welding.
36 MATERIALS SCIENCE↗
Zircon (U-TH)/He Impact Crater Thermochronometry and the Effects of Shock Microstructures on Helium Diffusion Kinetics
Accurate age determinations of hyper-velocity impact and cratering events remains difficult and often controversial, while less than half of all known impact craters are regarded as accurately and precisely dated. Besides 40Ar/39Ar and U-Pb methods, zircon (U-Th)/He dating of impactites is a burgeoning technique to date large- to medium-sized impact structures. Zircon (U-Th)/He ages can be fully reset in minutes at 1000°C, T commonly reached in and directly adjacent to impact melt domains, whereas complete resetting of zircon (U-Th)/He at <300°C, which might be encountered near the crater margins or persist in post-impact hydrothermal systems, may take >103-4 years. However, there is a critical need to test the reliability of (U-Th)/He impact dating in shock deformed zircon, and to quantify helium diffusion kinetics in well-characterized grains with a broad spectrum of shock-induced defect substructures. For this purpose, we investigated samples from two impact structures, the 66 Ma Chicxulub multi-ring basin and the 15 Ma Ries complex crater, to compare zircon diffusion kinetics from impact structures with varying parameters, including size, age, and hydrothermal system longevity. Shock microstructures were characterized by backscattered-electron (BSE) imaging prior to determination of diffusion step-heating fractional release experiments using light-bulb furnace with prograde and retrograde incrementally 10°C steps from 300°C to 600°C. We find that zircon with low-level shock microstructures exhibit no significant deviation from helium diffusion kinetics of undamaged zircon. In contrast, zircon grains with planar deformation features and granular textures classified by SEM are characterized by a dramatic decrease in helium retentivity, similar to radiation damage, due to the reduction in the effective domain size and the introduction of fast diffusion pathways. This likely renders shocked grains more susceptible to impact-induced hydrothermal resetting. Hence, characterization of impact microstructure is critical for determining accurate impact ages, but also offers the opportunity to determine the magnitude and duration of post-impact hydrothermal circulation.
Catherine Ross↗
Update on the Investigation of Commercial Drying Cycles Using the Advanced Drying Cycle Simulator
The purpose of this report is to document updates on the apparatus to simulate commercial vacuum drying procedures at the Nuclear Energy Work Complex at Sandia National Laboratories. Validation of the extent of water removal in a dry spent nuclear fuel storage system based on drying procedures used at nuclear power plants is needed to close existing technical gaps. Operational conditions leading to incomplete drying may have potential impacts on the fuel, cladding, and other components in the system during subsequent storage and disposal. A general lack of data suitable for model validation of commercial nuclear canister drying processes necessitates well-designed investigations of drying process efficacy and water retention. Scaled tests that incorporate relevant physics and well-controlled boundary conditions are essential to provide insight and guidance to the simulation of prototypic systems undergoing drying processes. This report documents a new test apparatus, the Advanced Drying Cycle Simulator (ADCS). This apparatus was built to simulate commercial drying procedures and quantify the amount of residual water remaining in a pressurized water reactor (PWR) fuel assembly after drying. The ADCS was constructed with a prototypic 17×17 PWR fuel skeleton and waterproof heater rods to simulate decay heat. These waterproof heaters are the next generation design to heater rods developed and tested at Sandia National Laboratories in FY20. This report describes the ADCS vessel build that was completed late in FY22, including the receipt of the prototypic length waterproof heater rods and construction of the fuel basket and the pressure vessel components. In addition, installations of thermocouples, emissivity coupons, pressure and vacuum lines, pressure transducers, and electrical connections were completed. Preliminary power functionality testing was conducted to demonstrate the capabilities of the ADCS. In FY23, a test plan for the ADCS will be developed to implement a drying procedure based on measurements from the process used for the High Burnup Demonstration Project. While applying power to the simulated fuel rods, this procedure is expected to consist of filling the ADCS vessel with water, draining the water with applied pressure and multiple helium blowdowns, evacuating additional water with a vacuum drying sequence at successively lower pressures, and backfilling the vessel with helium. Additional investigations are expected to feature failed fuel rod simulators with engineered cladding defects and guide tubes with obstructed dashpots to challenge the drying system with multiple water retention sites.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Advanced Drying Cycle Simulator Thermal Response to Commercial Drying Conditions
The purpose of this report is to document updates on testing of the apparatus built to simulate commercial drying procedures for spent nuclear fuel at the Nuclear Energy Work Complex at Sandia National Laboratories. Validation of the extent of water removal in a dry spent nuclear fuel storage system based on drying procedures used at nuclear power plants is needed to close existing technical gaps. Operational conditions leading to incomplete drying may have potential impacts on the fuel, cladding, and other components in the system during subsequent storage and disposal. A general lack of data suitable for model validation of commercial nuclear canister drying processes necessitates well-designed investigations of drying process efficacy and water retention that incorporate relevant physics and well-controlled boundary conditions. This report documents testing updates for the Advanced Drying Cycle Simulator (ADCS). This apparatus was built to simulate commercial drying procedures and quantify the amount of residual water remaining in a pressurized water reactor (PWR) fuel assembly after drying. The ADCS was constructed with a prototypic 17×17 PWR fuel skeleton and waterproof heater rods to simulate decay heat. These waterproof heaters are the next generation design to heater rods developed and tested at Sandia National Laboratories in FY20. This report describes preliminary testing of the ADCS through measurement and analysis of the thermal response of the system to a subset of commercial drying conditions that exclude the introduction of water, namely simulated decay heats and pressures relevant to commercial drying. This test series, referred to as a “dry” test series in this report, spans three uniform waterproof heater rod powers (representing spent fuel decay heats), four helium fill pressures, and six vacuum levels. This test series was conducted to cover the range of expected ADCS testing conditions for upcoming “wet” testing, where water will be introduced and a simulated commercial drying cycle will be performed. The dry test conditions were derived from the commercial drying conditions seen in the High Burnup Demonstration and the vacuum drying conditions chosen for a smaller scale Dashpot Drying Apparatus tested at Sandia National Laboratories in FY22. For a given uniform power and pressure/vacuum level, the ADCS was operated at constant power and pressure and allowed to reach steady state conditions. The thermal data obtained from these tests were analyzed, and the results can inform computational models built to simulate commercial drying processes by providing baseline thermal data prior to the introduction of water. Following the preliminary dry tests, a test plan for the ADCS will be developed to implement a drying procedure that begins with the introduction of water to the system and is based on measurements from the drying process used for the High Burnup Demonstration Project. While applying power to the simulated fuel rods, this procedure is expected to consist of filling the ADCS vessel with water, draining the water with applied pressure and multiple helium blowdowns, evacuating additional water with a vacuum drying sequence at successively lower pressures, and backfilling the vessel with helium. Additional investigations are expected to feature failed fuel rod simulators with engineered cladding defects and guide tubes with obstructed dashpots to challenge the drying system with multiple water retention sites. The data from these investigations is expected to inform the efficacy of commercial drying operations through the quantification of residual water in a prototypic-length dry storage canister.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Implications of Microstructure in Helium-Implanted Nanocrystalline Metals
Helium bubbles are known to form in nuclear reactor structural components when displacement damage occurs in conjunction with helium exposure and/or transmutation. If left unchecked, bubble production can cause swelling, blistering, and embrittlement, all of which substantially degrade materials and—moreover—diminish mechanical properties. On the mission to produce more robust materials, nanocrystalline (NC) metals show great potential and are postulated to exhibit superior radiation resistance due to their high defect and particle sink densities; however, much is still unknown about the mechanisms of defect evolution in these systems under extreme conditions. Here, the performances of NC nickel (Ni) and iron (Fe) are investigated under helium bombardment via transmission electron microscopy (TEM). Bubble density statistics are measured as a function of grain size in specimens implanted under similar conditions. While the overall trends revealed an increase in bubble density up to saturation in both samples, bubble density in Fe was over 300% greater than in Ni. To interrogate the kinetics of helium diffusion and trapping, a rate theory model is developed that substantiates that helium is more readily captured within grains in helium-vacancy complexes in NC Fe, whereas helium is more prone to traversing the grain matrices and migrating to GBs in NC Ni. Our results suggest that (1) grain boundaries can affect bubble swelling in grain matrices significantly and can have a dominant effect over crystal structure, and (2) an NC-Ni-based material can yield superior resistance to irradiation-induced bubble growth compared to an NC-Fe-based material and exhibits high potential for use in extreme environments where swelling due to He bubble formation is of significant concern.
36 MATERIALS SCIENCE↗
Response of 11 B enriched ZrB 2 ultra-high temperature ceramic to neutron irradiation at elevated temperatures
ZrB 2 , an ultra-high temperature ceramic (UHTC) is being considered for use in fusion reactor first-wall structures, yet its response to irradiation remains poorly understood. This study employed scanning/transmission electron microscopy (S/TEM), synchrotron X-ray diffraction (XRD), finite element calculations, and thermal property measurements to thoroughly investigate the neutron-irradiation effects on 11 B-enriched ZrB 2 . Neutron irradiations were conducted at 220 °C and 620 °C, with a neutron fluence of 2.2 × 10 25 neutron/m 2 (energy > 0.1 MeV), resulting in 3.9 dpa and 4200 appm He. The study revealed the unusual prevalence of prism loops and a > c anisotropic lattice swelling, likely linked to the low c/a ratio of ZrB 2 , leading to grain boundary microcracking. Reducing the grain sizes was effective in reducing intergranular cracking and macroscopic swelling. The observation of cavities in ZrB 2 irradiated at 620 °C, as opposed to 220 °C, prompts questions about the temperature at which vacancies in ZrB 2 become mobile, and the role of neutron absorption by 10 B in elevating irradiation temperatures. Isotopic enrichment in 11 B proves to be a viable strategy for mitigating helium production in transition-metal diborides, which is a critical consideration for nuclear applications. Irradiation-induced defects reduce the thermal diffusivity and conductivity of ZrB 2 by a factor of 4–9, which has important implications for its role as a plasma-facing material in fusion reactors that drive high heat fluxes through first-wall materials. Here, this comprehensive study lays the foundation for understanding ZrB 2 behavior under neutron irradiation and highlights important phenomena to consider for various material applications.
36 MATERIALS SCIENCE↗
Perspectives on multiscale modelling and experiments to accelerate materials development for fusion
Prediction of material performance in fusion reactor environments relies on computational modelling, and will continue to do so until the first generation of fusion power plants come on line and allow long-term behaviour to be observed. In the meantime, the modelling is supported by experiments that attempt to replicate some aspects of the eventual operational conditions. In 2019, a group of leading experts met under the umbrella of the IEA to discuss the current position and ongoing challenges in modelling of fusion materials and how advanced experimental characterisation is aiding model improvement. This review draws from the discussions held during that workshop. Topics covering modelling of irradiation-induced defect production and fundamental properties, gas behaviour, clustering and segregation, defect evolution and interactions are discussed, as well as new and novel multiscale simulation approaches, and the latest efforts to link modelling to experiments through advanced observation and characterisation techniques.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Kinetic Monte Carlo simulations of aging in δ -Pu
We have developed a first-passage kinetic Monte Carlo approach for materials aging to investigate the sensitivity of void swelling to model parameters, including helium bubble density and size distribution. In addition to explicitly accounting for the spatial distribution of individual point defects, bubbles, and voids, our approach can simulate total doses equivalent to 100 years of natural aging on statistically representative volumes of materials. This technique enables us to study the effects on swelling and radiation damage evolution due to temperature and dose rate (as altered in artificially aged experiments), differences in effective interaction radii between vacancies and interstitials, and varying defect diffusion activation energies, while providing more detailed information than previous rate-equation based approaches. In conclusion, our results indicate that spatial effects that are not modeled in mean-field rate theories could play a significant role in void swelling initiation and growth for certain regimes of model parameters.
Actinides↗
Resonant control of photoelectron directionality by interfering one- and two-photon pathways
Coherent control of interfering one- and two-photon processes has for decades been the subject of research to achieve the redirection of photocurrent. The present study develops two-pathway coherent control of ground-state helium atom above-threshold photoionization for energies up to the N = 2 threshold, based on a multichannel quantum defect and R-matrix calculation. Three parameters are controlled in our treatment: the optical interference phase ΔΦ, the reduced electric field strength χ = $\mathscr{E}^2_ω$$\mathscr{E}_{2ω}$, and the final state energy ε. A small energy change near a resonance is shown to flip the emission direction of photoelectrons with high efficiency, through an example where 90% of photoelectrons whose energy is near the 2p 2 1 S e resonance flip their emission direction. However, the large fraction of photoelectrons ionized at the intermediate state energy, which are not influenced by the optical control, make this control scheme challenging to realize experimentally.
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
Revealing nano-scale lattice distortions in implanted material with 3D Bragg ptychography
Small ion-irradiation-induced defects can dramatically alter material properties and speed up degradation. Unfortunately, most of the defects irradiation creates are below the visibility limit of state-of-the-art microscopy. As such, our understanding of their impact is largely based on simulations with major unknowns. Here we present an x-ray crystalline microscopy approach, able to image with high sensitivity, nano-scale 3D resolution and extended field of view, the lattice strains and tilts in crystalline materials. Using this enhanced Bragg ptychography tool, we study the damage helium-ion-irradiation produces in tungsten, revealing a series of crystalline details in the 3D sample. Our results lead to the conclusions that few-atom-large ‘invisible’ defects are likely isotropic in orientation and homogeneously distributed. A partially defect-denuded region is observed close to a grain boundary. These findings open up exciting perspectives for the modelling of irradiation damage and the detailed analysis of crystalline properties in complex materials.
42 ENGINEERING↗
First-principles simulation of light-ion microscopy of graphene
The extreme sensitivity of 2D materials to defects and nanostructure requires precise imaging techniques to verify presence of desirable and absence of undesirable features in the atomic geometry. Helium-ion beams have emerged as a promising materials imaging tool, achieving up to 20 times higher resolution and 10 times larger depth-of-field than conventional or environmental scanning electron microscopes. Here, we offer first-principles theoretical insights to advance ion-beam imaging of atomically thin materials by performing real-time time-dependent density functional theory simulations of single impacts of 10–200 keV light ions in free-standing graphene. Here we predict that detecting electrons emitted from the back of the material (the side from which the ion exits) would result in up to three times higher signal and up to five times higher contrast images, making 2D materials especially compelling targets for ion-beam microscopy. This predicted superiority of exit-side emission likely arises from anisotropic kinetic emission. The charge induced in the graphene equilibrates on a sub-fs time scale, leading to only slight disturbances in the carbon lattice that are unlikely to damage the atomic structure for any of the beam parameters investigated here.
36 MATERIALS SCIENCE↗
Time Domain Thermoreflectance and Photodeflection Signatures of He Bubbles in Metals
The mechanical properties of the steel and weldments for different components are affected by the formation of helium bubbles as a result of tritium decay. Therefore, periodic analyses of metals exposed to tritium gas are conducted to determine structural defects and temporal damage from tritium gas decay and He precipitation. Transmission electron microscopy (TEM) and autoradiography are the current analytical methods for the evaluation of metal damage. These methods are functional after several years of damage to the crystal lattice where 3He bubble formation damage can be seen with TEM. New analytical methods that can assess the damage to the crystal lattice early during the exposure to tritium are highly sought to ascertain the effects of material processing and tritium interactions. Further, simple sample preparation, compared to TEM, at a significantly reduced cost is highly desirable. A pump-probe laser technique using a femtosecond laser has been demonstrated to measure the thermal diffusivity of different materials. The time domain thermoreflectance (TDTR) laser setup can provide thermal diffusivity and phonon lifetime, which can be correlated with lattice damage. This advanced nonlinear optical technique will enable measurements of nanostructure damage in the metal before and after tritium exposure within a year. This report discusses current efforts in the design and development of the technique and the application to material characterization.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Milestone 1.2.14: Surface Characterization of Irradiated Surrogate Non-Native Corrosion Plumes on Aluminum 6061-T6 Specimens
The United States Department of Energy is seeking to evaluate the feasibility of extended dry storage of aluminum-clad spent nuclear fuel (ASNF) in helium-backfilled cannisters. A significant research effort has been devoted to determining the amount of radiation-induced molecular hydrogen generation from corrosion layers that would be present on the fuel assembly surfaces. However, to date, no evidence of radiation-induced changes in the microstructure of the corroded aluminum surfaces have been reported. This report provides surface characterization, in terms of corrosion layer composition and morphology, for aluminum alloy 6061-T6 “plume” samples subjected to one of three potential ASNF drying techniques—“vacuum only”, “vacuum + 4 hours at 100 oC”, and “vacuum + 4 hours at 220 oC”—and gamma irradiated (= 53 MGy) in the presence of helium gas with ~0% added relative humidity. At these high absorbed gamma doses, for the first time ever, radiation-induced circular defects were found on the sample surface, regardless of the drying regime employed. Additionally, large cracks that penetrated through the corrosion layer to expose bare aluminum metal were observed in irradiated “plume” specimens subjected to drying conditions of “vacuum + 4 hours at 220 oC”. The nature and implications of these defects on the extended dry storage of ASNF is unclear, requiring further study.
38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗