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At least 307 records · Page 17

Community Public Mobility Using On-Demand, Low-Speed Electric Vehicles: A Case Study in Downtown St. Louis, Missouri

Legacy fixed route transit systems designed to serve commuters struggle to provide efficient and effective service for short neighborhood trips and for population groups unable to access and egress transit stops using active modes (e.g., elderly, disabled). Neighborhood on-demand transit (ODT) services using low-speed electric vehicles (LSEV) are an innovative technological solution that can help fill this gap in service (e.g., short, high-frequency trips) for diverse populations and trip types. This study evaluated user characteristics and travel behavior for a neighborhood ODT service (using LSEVs) in downtown St. Louis, Missouri using responses from a community survey (n=244), ridership data, and vehicle trajectory information. A comparative analysis between neighborhood ODT, fixed route transit, and transportation network companies (TNC) was also conducted from the perspectives of total travel time, cost, and greenhouse gas emissions. Ultimately, the goal of the analysis was to motivate and inform holistic public mobility systems where different services are optimized to meet specific community needs. Findings indicate that the neighborhood ODT was effective at reaching diverse populations (elderly (20%), lower income (27%), and households with limited access to private vehicles (34%)). ODT reduced total travel time by 32% compared to fixed route transit, produced 2.4 - 4.3 times less greenhouse gas emissions per passenger mile (compared to transit and TNCs), and was more affordable (free to users) than alternative options ($1 for transit, $10-12 for TNCs). Overall satisfaction rates were high, with 80% of respondents rating the service a 4 or 5 out of 5.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Community Public Mobility Using On-Demand, Low-Speed Electric Vehicles: A Case Study in Downtown St. Louis, Missouri

Legacy fixed route transit systems designed to serve commuters struggle to provide efficient and effective service for short neighborhood trips and for population groups unable to access and egress transit stops using active modes (e.g., elderly, disabled). Neighborhood on-demand transit (ODT) services using low-speed electric vehicles (LSEV) are an innovative technological solution that can help fill this gap in service (e.g., short, high-frequency trips) for diverse populations and trip types. This study evaluated user characteristics and travel behavior for a neighborhood ODT service (using LSEVs) in downtown St. Louis, Missouri using responses from a community survey (n=244), ridership data, and vehicle trajectory information. A comparative analysis between neighborhood ODT, fixed route transit, and transportation network companies (TNC) was also conducted from the perspectives of total travel time, cost, and greenhouse gas emissions. Ultimately, the goal of the analysis was to motivate and inform holistic public mobility systems where different services are optimized to meet specific community needs. Findings indicate that the neighborhood ODT was effective at reaching diverse populations (elderly (20%), lower income (27%), and households with limited access to private vehicles (34%)). ODT reduced total travel time by 32% compared to fixed route transit, produced 2.4 - 4.3 times less greenhouse gas emissions per passenger mile (compared to transit and TNCs), and was more affordable (free to users) than alternative options ($1 for transit, $10-12 for TNCs). Overall satisfaction rates were high, with 80% of respondents rating the service a 4 or 5 out of 5.

ADVANCED PROPULSION SYSTEMS↗

Quantifying CO 2 Plume Stabilization at Carbon Storage Projects, North Dakota, USA

This study presents an approach for quantifying when injected carbon dioxide (CO 2 ) stabilizes pursuant to carbon capture and storage (CCS) project permitting and site closure requirements. The distribution of mobile-phase CO 2 (CO 2 plume) will evolve within the storage reservoir during and after injection through both physical and chemical trapping mechanisms. CCS policies generally agree that the CO 2 plume’s migratory behavior in post-injection should demonstrate nonendangerment to the environment but do not provide specific guidance on how to meet the definition of plume stabilization, generating some uncertainty for operators. Plume stability herein means the CO 2 plume 1) changes size minimally and predictably in the storage reservoir such that it will not cross key boundaries identified in the permit and 2) does not pose a threat to human health, underground sources of drinking water (USDWs), and the environment because of lateral migration to areas where leakage pathways may exist. Published literature on plume metrics was reviewed to determine which metric(s) may be most appropriate for determining CO 2 plume stability. A technical approach that defines plume stabilization by estimating the rate of change in the geographic footprint of the CO 2 plume with respect to time was developed and illustrated using a case study from North Dakota, USA, as a proposed solution for CCS operators to apply at the project permitting stage. Any prospective CCS operator may benefit from using the same approach to inform the selection of pore space lease and monitoring areas and develop post-injection site care plans.

03 NATURAL GAS↗

The Kinematics of Proal Chewing in Rats

Chewing kinematics are well-documented in several mammal species with fused mandibular symphyses, but relatively understudied in mammals with an unfused symphysis, despite the fact that more than half of extant Mammalia have an unfused mandibular symphysis. The Wistar brown rat (Rattus norvegicus) is widely used in human health research, including studies of mastication or neurological studies where mastication is the output behavior. These animals are known to have unfused mandibular symphyses and proal jaw (rostrocaudal) motion during occlusion, but the lack of high resolution, 3-dimensional analysis of rat chewing leaves the functional significance of symphyseal mobility unknown. We used biplanar fluoroscopy and the X-ray reconstruction of moving morphology workflow to quantify chewing kinematics in 3 brown rats, quantifying overall jaw kinematics, including motions about the temporomandibular joint and unfused mandibular symphysis. During occlusion, the teeth and the mandibular condyle translate almost exclusively anteriorly (proal) during occlusion, with little motion in any other degrees of freedom. At the symphysis, we observed minimal flexion throughout the chew cycle. Overall, there are fundamental differences in jaw kinematics between rats and other mammals and therefore rats are not an appropriate proxy for ancestral mammal jaw mechanics. Additionally, differences between humans and rat chewing kinematics must be considered when using rats as a clinical model for pathological feeding research.

59 BASIC BIOLOGICAL SCIENCES↗

Materials for Ultra‐Coherent, Mobile, Electron‐Spin Qubits

This research project has had the goal of gaining a better understanding of the physics of electrons bound to the surface of superfluid helium from both experimental and theoretical perspectives. It has particularly been aimed at two areas which had not been well studied: the relaxation and decoherence of the spin of the electrons on the helium surface and how the properties of underlying metallic layers affect the behavior of the electrons when the helium covering the metal is thin. This work is motivated in part by interest in using the spin of these electrons as a quantum bit, or qubit. Low levels of decoherence are advantageous for qubits, and moving the electrons, as one might do in a quantum processor, will be easiest if thin helium films can be employed. It had been suggested that spin decoherence should be very weak for electrons bound to superfluid He, but before this work there have been no quantitative studies of spin relaxation and decoherence. It is especially important to know how moving the electrons across the helium surface would affect their spin coherence. Calculations performed as part of this project show that the Rashba effective magnetic field, the mechanism which limits the spin coherence of mobile electrons in silicon-based devices (an actively pursued qubit technology), is exceptionally weak for electrons bound to helium. This project has identified other decoherence mechanisms which are stronger, but still weak compared to analogous silicon-based structures. Calculated spin coherence times for mobile electrons approach one day, as compared to microseconds in silicon. With coherence times of this magnitude, the spin qubit errors on helium will be completely dominated by errors in the quantum gates. In related work, the possibility of using an artificial spin-orbit interaction (a gradient magnetic field) for quantum operations on the electrons spins was considered. The calculations show that a moderate gradient field, small enough to be generated by a narrow superconducting wire, will enable high-fidelity quantum operations on electrons held in lithographically-defined quantum dots by driving them with a microwave electric field. The spin and motional coherence of the electrons is sufficient to allow high-fidelity 2-qubit quantum operations between electrons in neighboring quantum dots. As an outgrowth of experiments aiming to measure electron spin coherence it was discovered that very high densities of electrons can be stably supported on thin helium films coating ultra-smooth amorphous metallic layers. The measured densities are high enough that the electron system has almost certainly transitioned from an ordered array of electrons, known as a Wigner crystal (ordered by the electrons’ mutual repulsion), to a quantum fluid known as a Fermi liquid. This transition has been a subject of intense interest for over 40 years, since the electron Wigner crystal was first observed with electrons bound to superfluid helium, but it has never been unambiguously observed. Experiments are still underway in these new structures to definitively determine whether true quantum melting of the Wigner crystal has been demonstrated. This work has also catalyzed the development of a new approach for measuring the transport of electrons across very thin helium films, as will be needed for some of the quantum computing applications. The high electron density experiments as well as experiments with electrons bound in quantum dots have led to new techniques which may enable spin coherence measurements.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Fusion Safety Program Peer Review (August 31 and September 1, 1999) [Slides]

The Fusion Safety Program Peer Review conference, held on August 31 and September 1, 1999, focuses on advancing the understanding and management of radioactive and hazardous materials within deuterium-tritium (D-T) fusion machines. The conference aims to investigate the behavior of significant sources of radioactive materials, such as activation products, dust, tritium, and beryllium. Additionally, it seeks to comprehend how various energy sources in fusion facilities—such as magnets, plasma, decay heat, and chemical reactions—can mobilize these materials. A key objective of the conference is to develop integrated, state-of-the-art analytic tools to demonstrate the safety and environmental potential of fusion technology. Furthermore, the conference assesses and evaluates safety and environmental issues associated with emerging fusion concepts, including those in the ARIES, ALPS, APEX, and IFE projects. This comprehensive approach aims to ensure the safe and sustainable advancement of fusion energy.

70 - PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Role of Eu-Doping in the Electron Transport Behavior in the Zintl Thermoelectric Ca 5-x-y Yb x Eu y Al 2 Sb 6 System

A series of Eu-doped Zintl compounds belonging to theCa 5-x-y Yb x Eu y Al 2 Sb 6 (x = 0, 1.12; 0 ≤ y ≤ 0.63(2)) system have been successfully synthesized by both the arc-melting and the molten Pb-flux methods. All of the five title compounds initially crystallized in the Ca 5 Ga 2 As 6 -type phase (space group Pbam, Z = 2, Pearson code oP26) and maintained their original structure even after the post-heat treatment, unlike the recently reported n-type Zintl analogues in the Ca 5-x-y Yb x RE y Al 2 Sb 6 (RE = Pr, Nd, Sm) systems, which underwent a phase transition from the Ca 5 Ga 2 As 6 -type to the Ca 5 Al 2 Bi 6 -type phase after annealing. This research aimed to understand the origin of the structural preference of the title Ca 5-x-y Yb x Eu y Al 2 Sb 6 system, whether it was affected by the valence electron count or the cationic size. Electrical transport property measurements showed an increase in electrical conductivities and a decrease of Seebeck coefficients for Ca 4.89(1) Eu 0.11 Al 2 Sb 6 , Ca 4.82(1) Eu 0.18 Al 2 Sb 6 , and Ca 4.62(1) Eu 0.38 Al 2 Sb 6 , compared to the parental compound Ca 5 Al 2 Sb 6 . Hole effect measurements proved that these changes should be attributed to the reduced carrier concentration and enhanced carrier mobility. The comprehensive density functional theory calculations including electron density map analysis for the hypothetical model Ca 4.5 Eu 0.5 Al 2 Sb 6 revealed that the polarity between Al and Sb forming the anionic frameworks decreased as the Eu-dopants were introduced, which eventually affected the carrier mobility in the anionic frameworks. Thermal conductivity measurements proved that the Eu-doping successfully lowered the lattice thermal conductivity because of the enhanced atomic disordering. In conclusion, the magnetization measurements for Ca 4.37(2) Eu 0.63 Al 2 Sb 6 showed a typical Curie–Weiss behavior with weak antiferromagnetic nearest-neighbor interactions with θ p = -5.07 K.

36 MATERIALS SCIENCE↗

Atomistic Mechanisms of Stress-Dependent Molten Salt Corrosion in NiCr Alloys

Ni-based structural alloys in molten salt environments often experience simultaneous mechanical loading and corrosive attack, yet the mechanisms governing stress-corrosion interactions remain unclear. Prior studies largely emphasize tensile stress, while the role of compressive stress has received limited attention. Here, reactive molecular dynamics simulations are used to investigate the coupled effects of applied strain and corrosion in Ni 0.75 Cr 0.25 exposed to molten FLiNaK at 800 °C. A Σ5(210) grain boundary model is subjected to tensile (+4%) to compressive (−4%) uniaxial strains, and corrosion behavior is evaluated through fluorine adsorption, charge redistribution, and grain boundary evolution. Tensile strain accelerates intergranular corrosion susceptibility by reducing local atomic packing through elastic dilation and increasing excess free volume at the grain boundary, which enhances atomic mobility and salt infiltration. In contrast, compressive strain can suppress corrosion by promoting the formation of a ridge-like surface layer along the grain boundary, limiting salt access to the underlying alloy. These results provide atomistic insight into how stress states influence grain boundary corrosion in molten salts.

36 - MATERIALS SCIENCE↗

Pattern formation and transport for externally driven active matter on periodic substrates (a)

Abstract We investigate the transport of interacting active run-and-tumble particles moving under an external drift force through a periodic array of obstacles for increasing drive amplitudes. For high activity where the system forms a motility-induced phase-separated state, there are several distinct dynamic phases including a low drive pinned cluster phase, an intermediate uniform fluid, and a higher drive stripe crystal state. The transitions between the phases are correlated with signatures in the transport curves, differential mobility, and power spectra of the velocity fluctuations. In contrast, in the low activity regime the transport curves and power spectra undergo little change as a function of drive. We argue that in the high activity limit, the behavior is similar to that of driven solids on periodic substrates, while in the low activity limit the system behaves like a driven fluid.

36 MATERIALS SCIENCE↗

Particle_hygroscopicity_growth_factor_HFIMS_TRACER_2022_HOUSTON_IOP

This dataset contains high-temporal-resolution measurements of hygroscopic growth factors (GF), and instrument diagnostic/environmental parameters collected during the TRACER campaign using a coupled Differential Mobility Analyzer (DMA) and Fast Integrated Mobility Spectrometer (FIMS) system (HFIMS). The dataset consists of 49,645 time steps and covers 20 discrete growth factor bins (FIMS_GFbinc). The primary data product is the Probability Density Function (FIMS_cPDF), which characterizes aerosol hygroscopic growth behavior under controlled relative humidity conditions. Instrument operational parameters, including flow temperatures, relative humidities, pressures, and counts for both DMA and FIMS, are provided for quality assurance.

DMA_Dp_mean↗

Biphasic Janus Particles Explain Self-Healing in Pt–Pd Diesel Oxidation Catalysts

The addition of Pd to Pt-based diesel oxidation catalysts is known to enhance performance and restrict the anomalous growth of Pt nanoparticles when subjected to aging at high temperatures in oxidative environments. To gain a mechanistic understanding, we studied the transport of the mobile Pt and Pd species to the vapor phase, since vapor phase transport is the primary route for sintering in these catalysts. The results are surprising: there is a 30-fold drop in the effective vapor pressure of Pt in the Pt-Pd catalysts compared to monometallic Pt. At the same time, there is a significant enhancement in the vapor pressure of Pd, compared to PdO, which otherwise has a negligible vapor pressure at the aging temperature. Such behavior cannot be explained simply by alloying Pt and Pd in the metallic phase, or a core-shell morphology where a PdO shell covers a Pt core. Transmission electron microscopic examination of catalysts aged up to 50 h in air at 800 °C shows that the particles exhibit a biphasic “Janus”-like structure. The metal and oxide phases are conjoined, exposing a metal and an oxide face to the gas phase. The high mobility of the Pt and Pd allows them to be partitioned into the metal and oxide phases, in apparent thermodynamic equilibrium. The PdO helps to trap mobile PtO2 and as a result contains high concentrations of Pt oxide, consistent with its role in mitigating the transport of Pt to the vapor phase and preventing the growth of anomalously large particles. In turn, Pt allows Pd to remain metallic, allowing the catalyst to retain both metal and oxide functionality for catalysis. The regeneration of deactivated catalysts typically requires an external input, such as a change in the working environment from reducing to oxidizing or vice-versa. Here, we show that the mobile species, which are primary contributors to catalyst sintering are effectively returned to the active site, hence our use of the term “selfhealing”. The detailed insights into the inner workings of the Pt-Pd diesel oxidation catalysts can help provide clues to the design of robust and durable heterogeneous catalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Observation of Stepwise Ultrafast Crystallization Kinetics of Donor–Acceptor Conjugated Polymers and Correlation with Field Effect Mobility

The semicrystalline microstructures of donor-acceptor conjugated polymers strongly impact their optoelectronic properties. The control of the microstructure relies on the understandings of the crystallization processes in these polymers, from packing structures to crystallization kinetics. How fast these conjugated polymer chains crystallize and how their chemical structures and pre-existing microstructure history influence their crystallization have so far remained unclear, due to the fast crystallization rate caused by chain rigid structures and strong interactions. Here, ultrafast scanning calorimetry (FSC) is employed to reveal the crystallization behaviors of high perform- ance diketopyrrolopyrrole (DPP)-based conjugated polymers with scanning rates up to 500 000 K/s. Through elaborately designed nonisothermal and isothermal crystallization studies, we probed the fast crystallization kinetics and extracted the two-step crystallization process of these polymers quantitatively. We found that both the rigidity of the chain backbones and the preinduced crystalline microstructures can influence the crystallization rate over an order of magnitude at the same degree of undercooling. We further demonstrated the manipulated crystallization kinetics in the DPP-based polymer films with different amounts of preinduced crystallites and correlate it to the polymers’ charge transport mobility.

36 MATERIALS SCIENCE↗

Thermal stability and coalescence dynamics of exsolved metal nanoparticles at charged perovskite surfaces

Exsolution reactions enable the synthesis of oxide-supported metal nanoparticles, which are desirable as catalysts in green energy conversion technologies. It is crucial to precisely tailor the nanoparticle characteristics to optimize the catalysts’ functionality, and to maintain the catalytic performance under operation conditions. We use chemical (co)-doping to modify the defect chemistry of exsolution-active perovskite oxides and examine its influence on the mass transfer kinetics of Ni dopants towards the oxide surface and on the subsequent coalescence behavior of the exsolved nanoparticles during a continuous thermal reduction treatment. Nanoparticles that exsolve at the surface of the acceptor-type fast-oxygen-ion-conductor SrTi 0.95 Ni 0.05 O 3–δ (STNi) show a high surface mobility leading to a very low thermal stability compared to nanoparticles that exsolve at the surface of donor-type SrTi 0.9 Nb 0.05 Ni 0.05 O 3–δ (STNNi). Our analysis indicates that the low thermal stability of exsolved nanoparticles at the acceptor-doped perovskite surface is linked to a high oxygen vacancy concentration at the nanoparticle-oxide interface. For catalysts that require fast oxygen exchange kinetics, exsolution synthesis routes in dry hydrogen conditions may hence lead to accelerated degradation, while humid reaction conditions may mitigate this failure mechanism.

25 ENERGY STORAGE↗

Concentration Dependent Interfacial Chemistry of the NaOH(aq):Gibbsite Interface

Caustic conditions are often employed for dissolution of a wide variety of minerals, where ion sorption, surface diffusion, and interfacial organization impact surface reactivity. In the case of gibbsite, gamma-Al(OH)3, the chemistry at the NaOH(aq) interface is deeply intertwined with industrial processing of aluminum, including metal production and the disposition of Al-containing wastes. To date, little is known about the structure, speciation, and dynamic behavior of gibbsite interfaces (and that of many other minerals) with NaOH(aq)—particularly as a function of ionic strength. Yet concentration-dependent interfacial organization and dynamics are a critical starting point to develop a fundamental understanding of the factors that influence dissolution. This work reports equilibrium molecular dynamics simulations of the gamma-Al(OH)3:NaOH(aq) interface, revealing the sorption behavior and speciation of ions from 0.5–10 M [NaOH]. As inner-sphere complexes, Na+ primarily coordinates to the side of the gibbsite hexagonal cavities, while OH accepts hydrogen-bonding from the surface-OH groups. The mobility of inner-sphere Na+ and OH ions is significantly reduced due to a strong surface affinity in comparison to previous reports of NaCl, CaCl2, or BaCl2 electrolytes. At high [NaOH], contact ion pairing that is observed in the bulk solution is partially disrupted upon sorption to the gibbsite surface by the individual ion–surface interactions. The molecular-scale changes to surface speciation and competition between ion–surface vs. ion–ion interactions influence surface characterization of gibbsite and potential dissolution processes, providing a valuable baseline for starting conditions needed within future reactive molecular simulations.

alkaline solutions, IDREAM, gibbsite, molecular dy↗

Bringing chemical structures to life with augmented reality, machine learning, and quantum chemistry

Visualizing 3D molecular structures is crucial to understanding and predicting their chemical behavior. However, static 2D hand-drawn skeletal structures remain the preferred method of chemical communication. Here, we combine cutting-edge technologies in augmented reality (AR), machine learning, and computational chemistry to develop MolAR, an open-source mobile application for visualizing molecules in AR directly from their hand-drawn chemical structures. Users can also visualize any molecule or protein directly from its name or protein data bank ID and compute chemical properties in real time via quantum chemistry cloud computing. MolAR provides an easily accessible platform for the scientific community to visualize and interact with 3D molecular structures in an immersive and engaging way.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Energetics of silicon in the bulk and near surfaces of tungsten: a first-principles study

Abstract Siliconization of the tokamak walls is a candidate method to improve plasma confinement in fusion tokamaks containing tungsten plasma facing components (W PFCs). To understand the interactions of silicon (Si) with W, the Si behavior in bulk W, and near three low-index W surfaces ((100), (110) and (111)) has been investigated using first-principles density functional theory. In bulk W, Si interstitial atoms have a low solution ability and high mobility, and Si atoms can be strongly trapped by W vacancies. The interaction between two Si adatoms is responsible for the stability of adatom superstructures on W surfaces, consistent with previous experimental observation (Tsong and Casanova 1981 Phys. Rev. Lett. 47 113). Although the coverage dependence of Si adsorption and diffusion energetics on surfaces is related to surface orientation, the W(110) surface has lower Si adsorption affinity and higher Si diffusivity than either the W(111) or W(100) surfaces. The most stable Si adatom superstructure on W surfaces is: square c(2 × 2) pattern on W(100) covered with 0.5 ML Si; rectangular c(4 × 2) pattern on W(110) with 0.25 ML Si; and rhombus p(1 × 1) pattern on W(111) with 1 ML Si. The coverage dependence of Si mobility on/toward W surfaces is generally related to the stability of the Si superstructures as a function of coverage on each surface. Interestingly, Si adatoms prefer to transport below the surface and into W subsurface by an exchange mechanism with W atoms, indicating the likelihood of epitaxial growth of W silicide layers on W surfaces during the operation of W PFCs.

Yang, L. (ORCID:0000000322166071)↗

Atomistic modeling of lanthanide diffusion in refractory body-centered cubic molybdenum

Lanthanide fission products can strongly interact with candidate cladding alloys, but their transport properties in refractory metals remain poorly understood. Here, in this work, we investigate the atomic-scale diffusion behavior of La, Ce, Pr, and Nd in body-centered cubic (bcc) molybdenum, a potential candidate for advanced nuclear cladding. Self-consistent mean-field transport modeling is performed to evaluate the fission product transport and vacancy mobility, informed by first-principles and nudged elastic band calculations of vacancy formation energies, migration barriers, and solute–vacancy binding characteristics. Compared with bcc Fe, lanthanide solutes in bcc Mo exhibit slower tracer diffusion due to higher vacancy formation and migration energies. Furthermore, the calculations reveal that the influence of fission products on migration barriers in bcc Mo are not as extensive in range compared to bcc Fe. Among the studied lanthanides, La exhibits the strongest vacancy binding while also being the fastest diffuser in Mo. These findings highlight how refractory bcc alloys can reduce fission product infiltration, offering valuable insight into the development of durable cladding systems for advanced reactors.

36 - MATERIALS SCIENCE↗

Modeling mesoscale fission gas behavior in UO2 by directly coupling the phase field method to spatially resolved cluster dynamics

Abstract Fission gas release within uranium dioxide nuclear fuel occurs as gas atoms diffuse through grains and arrive at grain boundary (GB) bubbles; these GB bubbles grow and interconnect with grain edge bubbles; and grain edge tunnels grow and connect to free surfaces. In this study, a hybrid multi-scale/multi-physics simulation approach is presented to investigate these mechanisms of fission gas release at the mesoscale. In this approach, fission gas production, diffusion, clustering to form intragranular bubbles, and re-solution within grains are included using spatially resolved cluster dynamics in the Xolotl code. GB migration and intergranular bubble growth and coalescence are included using the phase field method in the MARMOT code. This hybrid model couples Xolotl to MARMOT using the MultiApp and Transfer systems in the MOOSE framework, with Xolotl passing the arrival rate of gas atoms at GBs and intergranular bubble surfaces to MARMOT and MARMOT passing evolved GBs and bubble surface positions to Xolotl. The coupled approach performs well on the two-dimensional simulations performed in this work, producing similar results to the standard phase field model when Xolotl does not include fission gas clustering or re-solution. The hybrid model performs well computationally, with a negligible cost of coupling Xolotl and MARMOT and good parallel scalability. The hybrid model predicts that intragranular fission gas clustering and bubble formation results in up to 70% of the fission gas being trapped within grains, causing the increase in the intergranular bubble fraction to slow by a factor of six. Re-solution has a small impact on the fission gas behavior at 1800 K but it has a much larger impact at 1000 K, resulting in a twenty-times increase in the concentration of single gas atoms within grains. Due to the low diffusion rate, this increase in mobile gas atoms only results in a small acceleration in the growth of the intergranular bubble fraction. Finally, the hybrid model accounts for migrating GBs sweeping up gas atoms. This results in faster intergranular bubble growth with smaller initial grain sizes, since the additional GB migration results in more immobile gas clusters reaching GBs.

Kim, Dong-Uk↗