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At least 1,081 records · Page 60

Efficient and generalizable nested Fourier-DeepONet for three-dimensional geological carbon sequestration

Geological carbon sequestration (GCS) involves injecting CO2 into subsurface geological formationsfor permanent storage. Numerical simulations could guide decisions in GCS projects by predictingCO 2 migration pathways and the pressure distribution in storage formation. However, these simula-tions are often computationally expensive due to highly coupled physics and large spatial-temporalsimulation domains. Surrogate modelling with data-driven machine learning has become a promis-ing alternative to accelerate physics-based simulations. Among these, the Fourier neural operator(FNO) has been applied to three-dimensional synthetic subsurface models. Despite its good accuracyin simulating CO 2 plume migration, it requires large computational resources in training and alsolacks generalizability. Here, to further improve performance, we have developed a nested Fourier-DeepONet by combining the expressiveness of the FNO with the modularity of a deep operatornetwork (DeepONet). This new framework is twice as efficient as a nested FNO for training and has atleast 80% lower GPU memory requirement due to its flexibility to treat temporal coordinates sepa-rately. These performance improvements are achieved without compromising prediction accuracy.In addition, the generalization and extrapolation ability of nested Fourier-DeepONet beyond thetraining range has been thoroughly evaluated. Nested Fourier-DeepONet outperformed the nestedFNO for extrapolation in time with more than 50% reduced error. It also exhibited good extrapolationaccuracy beyond the training range in terms of reservoir properties, number of wells, and injectionrate.

Lee, Jonathan E. [Department of Chemical and Envir↗

Electrically-driven IMT and volatile memristor behavior in NdNiO 3 films

Abstract Transition metal oxides with insulator-metal transitions (IMTs) are uniquely suited for volatile memristor devices that mimic the spiking of biological neurons. Unlike most non-volatile memristors, which often operate via ion migration into filaments, volatile devices utilize a reversible phase change that returns to a ground state in the absence of applied stimulus. In these devices, Joule heating triggers the IMT and changes the bulk resistivity rather than influencing conduction through defects, as in previous studies. This volatile resistive switching behavior has previous been leveraged in niobium and vanadium oxides, but not in rare-earth nickelates, despite their tunable transition temperatures. This study demonstrates an electrically driven IMT in the prototypical rare-earth nickelate, NdNiO 3 , in large area devices. While previous work examining the electrically-driven IMT in NdNiO 3 suggests defect-dominated conduction, this study shows clear s-type negative differential resistance (NDR) consistent with temperature-dependent resistivity measurements. The NDR peak-to-valley voltage scales linearly with temperature as expected for conductivity pathways dominated by bulk IMT behavior. Unlike other transition metal oxides, which are modeled using the insulator-metal phase fraction as the internal state variable, a thermoelectric model with temperature as the internal state variable is found to more accurately describe the current–voltage characteristic of NdNiO 3 volatile memristors. Overall, we report the synthesis, fabrication, and characterization of NdNiO 3 volatile memristors with resistivity dominated by bulk-like IMT behavior which is scalable and not dependent upon oxygen vacancy migration or defect mediated conduction pathways.

36 MATERIALS SCIENCE↗

Phase-field modeling of stored-energy-driven grain growth with intra-granular variation in dislocation density

Abstract We present a phase-field (PF) model to simulate the microstructure evolution occurring in polycrystalline materials with a variation in the intra-granular dislocation density. The model accounts for two mechanisms that lead to the grain boundary migration: the driving force due to capillarity and that due to the stored energy arising from a spatially varying dislocation density. In addition to the order parameters that distinguish regions occupied by different grains, we introduce dislocation density fields that describe spatial variation of the dislocation density. We assume that the dislocation density decays as a function of the distance the grain boundary has migrated. To demonstrate and parameterize the model, we simulate microstructure evolution in two dimensions, for which the initial microstructure is based on real-time experimental data. Additionally, we applied the model to study the effect of a cyclic heat treatment (CHT) on the microstructure evolution. Specifically, we simulated stored-energy-driven grain growth during three thermal cycles, as well as grain growth without stored energy that serves as a baseline for comparison. We showed that the microstructure evolution proceeded much faster when the stored energy was considered. A non-self-similar evolution was observed in this case, while a nearly self-similar evolution was found when the microstructure evolution is driven solely by capillarity. These results suggest a possible mechanism for the initiation of abnormal grain growth during CHT. Finally, we demonstrate an integrated experimental-computational workflow that utilizes the experimental measurements to inform the PF model and its parameterization, which provides a foundation for the development of future simulation tools capable of quantitative prediction of microstructure evolution during non-isothermal heat treatment.

Materials Science↗

Modeling of ExB effects on tungsten re-deposition and transport in the DIII-D divertor

Mixed-material DIVIMP-WallDYN modelling, now incorporating ExB drifts, is presented that simultaneously reproduces tungsten (W) erosion and deposition patterns observed during the DIII-D Metal Rings Campaign, in which a toroidally symmetric set of W-coated tiles were installed in the carbon (C) DIII-D divertor. Since most reactor plasma facing component (PFC) designs call for mixed-material environments, including ITER’s W/Be enviroment, the divertor targets will quickly evolve into reconstitued surfaces of multiple elements. This work identifies controlling physics that affects material migration patterns in the divertor, which impact PFC lifetimes and impurity leakage from the divertor to the core. These simulations indicate that radial and poloidal ExB transport dominates over parallel force balance for high-Z impurities such as W in the divertor region of DIII-D. It is demonstrated that ExB drifts are required to reproduce the experimental observation of non-local W and C co-accumulation in a band ~7-9 cm outboard of the outer-strike-point (OSP) W source, for attached Lmode conditions in the unfavorable ion grad-B drift direction. In addition, W gross erosion is localized to the region outboard of the OSP, as the formation of C co-deposits suppresses W erosion at the strike point. Time-dependent simulations with scaled ExB impurity drifts (60% of the OEDGE-calculated drift velocity) and W re-erosion quantitatively reproduce these features, including depth-resolved W/C ratios, within a factor of 2 over ~115 seconds of accumulated plasma exposure. The location of co-deposition regions is shown to be well represented by an analytic leakage model, driven largely by poloidal ExB drifts. Qualitative agreement is also found between campaign-integrated W deposition measurements and simulations for the favorable ion grad-B drift direction, the standard mode of operation for most tokamaks. Furthermore, these results imply that a longterm inward radial migration of material from the outer divertor through the private flux region may occur in future devices.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Divergent urban land trajectories under alternative population projections within the Shared Socioeconomic Pathways

Population change is a main driver behind global environmental change, including urban land expansion. In future scenario modeling, assumptions regarding how populations will change locally, despite identical global constraints of Shared Socioeconomic Pathways (SSPs), can have dramatic effects on subsequent regional urbanization. Using a spatial modeling experiment at high resolution (1 km), this study compared how two alternative US population projections, varying in the spatially explicit nature of demographic patterns and migration, affect urban land dynamics simulated by the Spatially Explicit, Long-term, Empirical City development (SELECT) model for SSP2, SSP3, and SSP5. The population projections included: (1) newer downscaled state-specific population (SP) projections inclusive of updated international and domestic migration estimates, and (2) prevailing downscaled national-level projections (NP) agnostic to localized demographic processes. Our work shows that alternative population inputs, even those under the same SSP, can lead to dramatic and complex differences in urban land outcomes. Under the SP projection, urbanization displays more of an extensification pattern compared to the NP projection. This suggests that recent demographic information supports more extreme urban extensification and land pressures on existing rural areas in the US than previously anticipated. Urban land outcomes to population inputs were spatially variable where areas in close spatial proximity showed divergent patterns, reflective of the spatially complex urbanization processes that can be accommodated in SELECT. Although different population projections and assumptions led to divergent outcomes, urban land development is not a linear product of population change but the result of complex relationships between population, dynamic urbanization processes, stages of urban development maturity, and feedback mechanisms. These findings highlight the importance of accounting for spatial variations in the population projections, but also urbanization process to accurately project long-term urban land patterns.

54 ENVIRONMENTAL SCIENCES↗

The evolution of the Milky Way’s thin disc radial metallicity gradient with K2 asteroseismic ages

ABSTRACT The radial metallicity distribution of the Milky Way’s disc is an important observational constraint for models of the formation and evolution of our Galaxy. It informs our understanding of the chemical enrichment of the Galactic disc and the dynamical processes therein, particularly radial migration. We investigate how the metallicity changes with guiding radius in the thin disc using a sample of red giant stars with robust astrometric, spectroscopic, and asteroseismic parameters. Our sample contains 668 stars with guiding radii 4 < Rg < 11 kpc and asteroseismic ages covering the whole history of the thin disc with precision ${\approx} 25 {{\, \rm per\ cent}}$. We use MCMC analysis to measure the gradient and its intrinsic spread in bins of age and construct a hierarchical Bayesian model to investigate the evolution of these parameters independently of the bins. We find a smooth evolution of the gradient from ≈−0.07 dex kpc−1 in the youngest stars to ≈−0.04 dex kpc−1 in stars older than 10 Gyr, with no break at intermediate ages. Our results are consistent with those based on asteroseismic ages from CoRoT, with that found in Cepheid variables for stars younger than 1 Gyr, and with open clusters for stars younger than 6 Gyr. For older stars we find a significantly lower metallicity in our sample than in the clusters, suggesting a survival bias favouring more metal-rich clusters. We also find that the chemical evolution model of Chiappini '09 is too metal poor in the early stages of disc formation. Our results provide strong new constraints for the growth and enrichment of the thin disc and radial migration, which will facilitate new tests of model conditions and physics.

79 ASTRONOMY AND ASTROPHYSICS↗

Intra- and inter-subtype HIV diversity between 1994 and 2018 in southern Uganda: a longitudinal population-based study

There is limited data on human immunodeficiency virus (HIV) evolutionary trends in African populations. We evaluated changes in HIV viral diversity and genetic divergence in southern Uganda over a 24-year period spanning the introduction and scale-up of HIV prevention and treatment programs using HIV sequence and survey data from the Rakai Community Cohort Study, an open longitudinal population-based HIV surveillance cohort. Gag (p24) and env (gp41) HIV data were generated from people living with HIV (PLHIV) in 31 inland semi-urban trading and agrarian communities (1994–2018) and four hyperendemic Lake Victoria fishing communities (2011–2018) under continuous surveillance. HIV subtype was assigned using the Recombination Identification Program with phylogenetic confirmation. Inter-subtype diversity was evaluated using the Shannon diversity index, and intra-subtype diversity with the nucleotide diversity and pairwise TN93 genetic distance. Genetic divergence was measured using root-to-tip distance and pairwise TN93 genetic distance analyses. Demographic history of HIV was inferred using a coalescent-based Bayesian Skygrid model. Evolutionary dynamics were assessed among demographic and behavioral population subgroups, including by migration status. 9931 HIV sequences were available from 4999 PLHIV, including 3060 and 1939 persons residing in inland and fishing communities, respectively. In inland communities, subtype A1 viruses proportionately increased from 14.3% in 1995 to 25.9% in 2017 (P < .001), while those of subtype D declined from 73.2% in 1995 to 28.2% in 2017 (P < .001). The proportion of viruses classified as recombinants significantly increased by nearly four-fold from 12.2% in 1995 to 44.8% in 2017. Inter-subtype HIV diversity has generally increased. While intra-subtype p24 genetic diversity and divergence leveled off after 2014, intra-subtype gp41 diversity, effective population size, and divergence increased through 2017. Intra- and inter-subtype viral diversity increased across all demographic and behavioral population subgroups, including among individuals with no recent migration history or extra-community sexual partners. This study provides insights into population-level HIV evolutionary dynamics following the scale-up of HIV prevention and treatment programs. Continued molecular surveillance may provide a better understanding of the dynamics driving population HIV evolution and yield important insights for epidemic control and vaccine development.

60 APPLIED LIFE SCIENCES↗

Compromise of Personal Protective Clothing from Liquid Exposure

Following critiques of multiple personal contamination events from entries into the Oak Ridge National Laboratory’s Spallation Neutron Source transfer bay, it was considered that the most likely causes for contamination were personal protective clothing doffing errors or that moisture (sweat) allowed contamination to wick through the protective clothing. To pursue this issue, radiological protection staff looked more closely, however, at the specific area of the clothing where contamination was highest; under enhanced lighting and photochromic manipulation, there appeared to have been some type of moisture in the area. Recognizing the possibility that moisture may have allowed for migration of contamination through the clothing, further experiments were undertaken to determine under which conditions this transport might have occurred. The objective for this work was to identify the susceptibility of different types of personal protective clothing to various liquids encountered in the workplace.Method: Several tests were performed to determine if perspiration had enabled migration of contamination, and to identify what other liquids might have affected contamination transport. Two layers of personal protective clothing were subjected to static conditions and dynamic conditions, to include active rubbing of the materials while wet. Food dye added to each of the liquids tested enabled visual indications of liquid breakthrough. Additional tests were conducted to see if solid contamination could be transported through the materials along with the liquids. As a result, it was found that all but one type of non-rubberized personal protective clothing in use at Oak Ridge National Laboratory were permanently compromised to some extent by the solvents used for decontamination. It was determined that most common cleaning agents immediately and permanently destroyed the hydrophobic nature of several of the splash-resistant protective clothing materials, allowing for radioactive contamination to penetrate through the material to the worker. Work around wet surfaces or performing wet decontamination will only be performed in protective clothing known to prevent transport of the wetting agent.

61 RADIATION PROTECTION AND DOSIMETRY↗

Diffusion of acceptor dopants in monoclinic 𝛽−Ga 2⁢ O 3

𝛽−Ga 2 ⁢O 3 is a promising material for next-generation power electronics because of its ultrawide band gap and high critical breakdown voltage. However, realizing its full potential requires precise control over dopant incorporation and stability. In this work, we use first-principles calculations to systematically assess the diffusion behavior of eight potential deep-level substitutional acceptors (Au, Ca, Co, Cu, Fe, Mg, Mn, and Ni) in 𝛽−Ga 2 ⁢O 3 . We consider two key diffusion mechanisms: (i) interstitial diffusion under nonequilibrium conditions relevant to ion implantation, and (ii) trap-limited diffusion (TLD) under near-equilibrium thermal annealing conditions. Our results reveal a strong diffusion anisotropy along the 𝑏 and 𝑐 axes, with dopant behavior governed by competition between diffusion and incorporation (or dissociation) activation energies. Under interstitial diffusion, Ca$^{2+}_{i}$ and Mg$^{2+}_{i}$ show the most favorable combination of low migration and incorporation barriers, making them promising candidates for efficient doping along the 𝑏 and 𝑐 axes, respectively. In contrast, Au$^{+}_{i}$ diffuses readily, but exhibits an incorporation barrier that exceeds 5 eV, rendering it ineffective as a dopant. From a thermal stability perspective, Co$^{2+}_{i}$ shows poor activation but high diffusion barriers, which may suppress undesirable migration at elevated temperatures. Under trap-limited diffusion, the dissociation of dopant-host complexes controls mobility. Mg$^{2+}_{i}$ again emerges as a leading candidate, exhibiting the lowest dissociation barriers along both axes, whereas Co$^{2+}_{i}$ and Fe$^{2+}_{i}$ display the highest barriers, suggesting improved dopant retention under thermal stress. In conclusion, our findings guide dopant selection by balancing activation and thermal stability, essential for robust semi-insulating substrates.

Defects↗

Modeling phase transformations in Mn-rich disordered rocksalt cathodes with machine-learning interatomic potentials

Mn-rich disordered rocksalt (DRX) cathode materials exhibit a phase transformation from a disordered to a partially disordered spinel-like structure (δ-phase) during electrochemical cycling. Here, in this computational study, we use charge-informed molecular dynamics with a fine-tuned CHGNet foundation potential to investigate the phase transformation in LixMn 0.8 Ti 0.1 O 1.9 F 0.1 . Our results indicate that transition metal migration occurs and reorders to form the spinel-like ordering in an FCC anion framework. The transformed structure contains a higher concentration of nontransition metal (0-TM) face-sharing channels, which are known to improve Li transport kinetics. Analysis of the Mn valence distribution suggests that the appearance of tetrahedral Mn 2+ is a consequence of spinel-like ordering, rather than the trigger for cation migration as previously suggested. Calculated equilibrium intercalation voltage profiles demonstrate that the δ-phase, unlike the ordered spinel, exhibits solid-solution signatures at low voltage. A higher Li capacity is obtained than in the DRX phase. This study provides atomic insights into solid-state phase transformation and its relation to experimental electrochemistry, highlighting the potential of machine-learning interatomic potentials for understanding complex oxide materials.

Zhong, Peichen [University of California, Berkeley↗

Cation and anion topotactic transformations in cobaltite thin films leading to Ruddlesden-Popper phases.

Topotactic transformations involve structural changes between related crystal structures due to a loss or gain of material while retaining a crystallographic relationship. The perovskite oxide La0.7Sr0.3CoO3 (LSCO) is an ideal system for investigating phase transformations due to its high oxygen vacancy conductivity, relatively low oxygen vacancy formation energy, and strong coupling of the magnetic and electronic properties to the oxygen stoichiometry. While the transition between cobaltite perovskite and brownmillerite (BM) phases has been widely reported, further reduction beyond the BM phase lacks systematic studies. In this paper, we study the evolution of the physical properties of LSCO thin films upon exposure to highly reducing environments. We observe the rarely reported crystalline Ruddlesden-Popper phase, which involves the loss of both oxygen anions and cobalt cations upon annealing where the cobalt is found as isolated Co ions or Co nanoparticles. First-principles calculations confirm that the concurrent loss of oxygen and cobalt ions is thermodynamically possible through an intermediary BM phase. The strong correlation of the magnetic and electronic properties to the crystal structure highlights the potential of utilizing ion migration as a basis for emerging applications such as neuromorphic computing.

Chiu, I-Ting↗

Computational study of Li3BO3 and Li3BN2 I: Electrolyte properties of pure and doped crystals

Both Li3BO3 and Li3BN2 materials have promising properties for use in all-solid-state batteries and other technologies dependent on electrolytes with significant ionic conductivity. As the first of a two-part study, this paper reports the analysis of detailed simulations of Li ion diffusion in the monoclinic forms of these materials. Using both NEB and MD methods, it is clear that Li ion migration via vacancy mechanisms provides the most efficient ion transport in each material. While the results suggest that interstitial defects in these materials do not play a direct role in Li ion migration, their relative stability seems to enhance vacancy production via the formation of Frenkel-type defects. This may partially explain why the Li ion conductivities computed from MD simulations of samples initially containing a single Li ion vacancy are in reasonable agreement with measured values of this work for Li3BO3 and those reported in the literature for poorly crystalline samples of both materials. The possibility of increasing vacancy concentrations by substitutional doping (F for O in Li3BO3 and C for B in Li3BN2) is also examined, finding simulated conductivities comparable to those of the ideal vacancy model.

Li, Yan↗

Investigation of the effect of local atomic polarization on field-enhanced ion transport in insulating binary oxides: The case of CeO 2

Over the course of more than 70 years, several theoretical models for electric field-enhanced ion diffusion in crystalline insulators have been presented. However, there is no assessment of the validity of these models despite the urge to have a correct description of field-enhanced ion diffusion in several emerging technologies. Herein, an assessment of five models was carried out by computing the field-dependent migration enthalpy ΔH mig (E) for the oxide ion in CeO 2 . The input to these models is the zero-field and zero-temperature migration pathway and/or the activation barrier obtained from an interatomic potential. ΔH mig (E) from these models was compared with reference values obtained from a set of classical molecular-dynamics simulations in the temperature range of 1000 ≤ T ≤ 1600 K and the electric field range of 0 ≤ E ≤ 30 MV/cm. It is revealed that the most successful theoretical models are those that consider local polarization effects induced in the diffusing ion itself and its vicinity. However, all the models did not account for the effect of the electric field and finite temperature on the local polarization, leading to discrepancies between the predicted and the reference ΔH mig (E), particularly at high fields. By comparing results from a rigid-ion potential and a polarizable core-shell potential, it is concluded that an intraionic polarization degree of freedom in the polarizable potential is an important factor in predicting ΔH mig (E), regardless of the field-enhanced diffusion model particularly for low to moderate field. Finally, future more accurate treatments should consider the field- and temperature-dependent interionic and intraionic local polarization effects.

36 MATERIALS SCIENCE↗

Transitions in the morphology and critical stresses of gliding dislocations in multiprincipal element alloys

Refractory multiprincipal element alloys (MPEAs) are promising material candidates for high-temperature, high-strength applications. However, their deformation mechanisms, particularly at the dislocation scale, are unusual compared to those of conventional alloys, making it challenging to understand the origin of their high strength. Here, using an atomistically informed phase-field dislocation dynamics model, we study transitions in the morphology and critical stresses of long gliding screw dislocations over extended distances in a refractory MPEA. The model MPEA crystal accounts for the atomic-scale fluctuations in chemical composition across the glide planes via spatially correlated lattice energies and for the differences in glide resistances between screw and edge dislocations of unit length. Here, we show that the dislocation moves in a stop-start motion, alternating between wavy morphology in free flight and nearly recovered straight screw orientation in full arrest. The periods of wavy glide are due to variable kink-pair formation and migration rates along the length, where portions with higher rates glide more quickly. The critical stress to initiate motion corresponds to the stress required to form and migrate a kink pair at the weakest region along the length of the dislocation. Heterogeneity in lattice energy leads to variability in the local stress-strain response and to a strain hardening-like response, in which the critical stress to reactivate glide increases with glide distance. Statistical assessment of hundreds of realizations of dislocations indicates that the amount of hardening directly scales with the dispersion in underlying lattice energy.

3-dimensional systems↗

Temperature dependence of vacancy/self-interstitial recombination volumes in copper

We use molecular dynamics to calculate rate coefficients for recombination of vacancies with self-interstitial atoms (SIAs) in Cu at temperatures from 300 to 700 K. From these results, we calculate vacancy/SIA recombination volumes and find that they decrease from around 290 (where is one atomic volume) at 300 K to 160 at 500 K and above. By counting the number of distinct pathways by which a stable SIA may migrate to a site of spontaneous recombination with a nearby vacancy, we find a lower bound estimate of 168 for the recombination volume. We furthermore rationalize its temperature dependence based on differences between the activation energies for recombination and SIA migration. Furthermore, our work sheds light on the fundamental nature of the recombination volume and provides information that may be incorporated into multiscale models of radiation response in solids.

36 MATERIALS SCIENCE↗

Evaluating Nonuniform Reduction in HIP and SYCL on GPUs

Motivated by maturing programming models and portability for heterogeneous computing, we describe the challenges posed by hardware architectures and programming models when migrating an optimized implementation of nonuniform reduction from CUDA to HIP and SYCL. We explain the migration experience, evaluate the performance of the reduction on GPU -based computing platforms, and provide feedback on improving portability for the development of the SYCL programming model.

Jin, Zheming↗

Modeling Time to Failure in Potential-Induced Degradation of Silicon Solar Modules based on Quantitative Sodium Kinetics

We present a physics-based simulation environment for the prediction of potential-induced-degradation (PID) failure time in silicon solar modules. Our model is based on experimental sodium migration kinetics obtained from our recently developed trap-corrected bias-stress-temperature method and from secondary ion mass spectrometry measurements. Furthermore, we model sodium migration to stacking faults and subsequent formation of conductive pathways through the p-n junction, which causes a decrease of the shunt resistance and loss of efficiency.

42 ENGINEERING↗

Minimizing Timing Jitter’s Impact on Ground-Penetrating Radar Array Coupling Signals

This article presents a novel investigation into the effect of receiver timing jitter on the quality of imaging of ground-penetrating radar systems. We explicitly show the impact of timing jitter throughout an entire example processing pipeline. The process of coupling removal in systems whose receivers have a random Gaussian-distributed jitter with a high standard deviation leaves randomly distributed residue in the radar image. This residue, called jitter-induced coupling noise, extends even into the expected target domain which may cause false alarms. This residue approximately follows a sum of Gaussian and Gamma distributions based on the higher order derivatives of the coupling signal. Once migrated to create an image, the coupling residue is best described by a Weibull distribution. We show that simple filtering does not remove enough residue and propose two preventative design specifications called the linear slope and migrated probability specifications. Antenna and system designers should use these specifications to assess the true severity of coupling signals in a given jitter environment.

47 OTHER INSTRUMENTATION↗