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At least 865 records · Page 48

Achieving environmental stability in an atomically thin quantum spin Hall insulator via graphene intercalation

Atomic monolayers on semiconductor surfaces represent an emerging class of functional quantum materials in the two-dimensional limit — ranging from superconductors and Mott insulators to ferroelectrics and quantum spin Hall insulators. Indenene, a triangular monolayer of indium with a gap of ~ 120 meV is a quantum spin Hall insulator whose micron-scale epitaxial growth on SiC(0001) makes it technologically relevant. However, its suitability for room-temperature spintronics is challenged by the instability of its topological character in air. It is imperative to develop a strategy to protect the topological nature of indenene during ex situ processing and device fabrication. Here we show that intercalation of indenene into epitaxial graphene provides effective protection from the oxidising environment, while preserving an intact topological character. Our approach opens a rich realm of ex situ experimental opportunities, priming monolayer quantum spin Hall insulators for realistic device fabrication and access to topologically protected edge channels.

36 MATERIALS SCIENCE↗

Graph Theory and IC Component Design Analysis

Graph analysis in large integrated circuit (IC) designs is an essential tool for verifying design logic and timing via dynamic timing analysis (DTA). IC designs resemble graphs with each logic gate as a vertex and the conductive connections between gates as edges. Using DTA digital statistical correlations, graph condensation, and graph partitioning, it is possible to identify high-entropy component centers and paths within an IC design. Identification of high-entropy component centers (HECC) enables focused DTA, effectively lowering the computational complexity of DTA on large integrated circuit graphs. In this paper, a devised methodology termed IC layout subgraph component center identification (CCI) is used to identify described. CCI lowers DTA computationally complexity by condensing IC graphs into reduced subgraphs in which dominant logic functions are verified.

42 ENGINEERING↗

What Questions Would a Systems Engineer Ask to Assess Systems Engineering Models as Credible

Digital Systems Engineering strategies typically call for digital Systems Engineering models to be retained in repositories and certified as an authoritative source of truth (enabling model reuse, qualification, and collaboration). In order for digital Systems Engineering models to be certified as authoritative (credible), they need to be assessed - verified and validated - and with the amount of uncertainty in the model quantified (consider reusing someone else's model without knowing the author). Due to this increasing model complexity, the authors assert that traditional human-based methods for validating, verifying, and uncertainty quantification - such as human-based peer-review sessions - cannot sufficiently establish that a digital Systems Engineering model of a complex system is credible. Digital Systems Engineering models of complex systems can contain millions of nodes and edges. The authors assert that this level of detail is beyond the ability of any group of humans - even working for weeks at a time - to discern and catch every minor model infraction. In contrast, computers are highly effective at discerning infractions with massive amounts of information. The authors suggest that a better approach might be to focus the humans at what model patterns should be assessed and enable the computer to assess the massive details in accordance with those patterns - by running through perhaps 100,000 test loops. In anticipation of future projects to implement and automate the assessment of models at Sandia National Laboratories, a study was initiated to elicit input from a group of 25 Systems Engineering experts. The authors positioning query began with - 'What questions would a Systems Engineer ask to assess Systems Engineering models for credibility?" This report documents the results of that survey.

42 ENGINEERING↗

Fluid Dynamics Effects on Microstructure Prediction in Single-Laser Tracks for Additive Manufacturing of IN625

Single-track laser fusion were simulated using a heat-transfer-solidification-only (HTS) model and its extension with fluid dynamics (HTS_FD) model using a parallel open-source code, which included laminar fluid dynamics, flat-free surface of the molten alloy, heat transfer, phase-change, evaporation, and surface tension phenomena. The results illustrate that the fluid dynamics affects the solidification and ensuing microstructure. For the HTS_FD simulations, thermal gradient, G was found to exhibit a maximum at the extremity of the solidified pool ( i.e. , at the free surface), while for HTS simulations, G exhibited a maximum around the entire edge of the solidified pool. HTS_FD simulations predicted a wider range of cooling rates than the HTS simulations, exhibited an increased spread in the solidification speed, V variation within the melt-pool with respect to the HTS model results. Primary dendrite arm spacing (PDAS) were evaluated based on power law correlations and marginal stability theory models using the ( G , V ) from HTS and HTS_FD simulations to quantify the effect of the fluid dynamics on the microstructure. At low-laser powers and low-scan speeds, the PDAS obtained with the fluid dynamics model (HTS_FD) was larger by more than 30 pct with respect to the PDAS calculated with the simple HTS model. A new PDAS correlation, i.e. , \( \lambda_{1} \left[ {\mu {\text{m}}} \right] = 832\;G\left[ {\text{K/m}} \right]^{ - 0.5} V\left[ {\text{m/s}} \right]^{ - 0.25} \) , which uses the ( G , V ) results from the HTS_FD model was developed and validated against experimental results.

36 MATERIALS SCIENCE↗

Defect Chemistry in High‐Voltage Cathode Materials for Lithium‐Ion Batteries

High-voltage cathodes (HVCs) have emerged as a paramount role for the next-generation high-energy-density lithium-ion batteries (LIBs). However, the pursuit of HVCs comes with inherent challenges related to defective structures, which significantly impact the electrochemical performance of LIBs. The current obstacle lies in the lack of a comprehensive understanding of defects and their precise effects. This perspective aims to provide insights into defect chemistry for governing HVCs. The classifications, formation mechanisms, and evolution of defects are outlined to explore the intricate relationship between defects and electrochemical behavior. The pressing need for cutting-edge characterization techniques that comprehensively investigate defects across various temporal and spatial scales is emphasized. Building on these fundamental understandings, engineering strategies such as composition tailoring, morphology design, interface modification, and structural control to mitigate or utilize defects are thoroughly discussed for enhanced HVCs performance. Furthermore, these insights are expected to provide vital guidelines for developing high-performance HVCs for next-generation high-energy lithium-ion batteries.

cross-scale characterization↗

Cation Site Occupancy in Natural Ferroan Double Carbonates via Mössbauer and Fe K-Edge X-ray Absorption Spectroscopy

Double carbonates are minerals with a calcite type structure with alternating cation layers composed of Ca and Mg/Fe coordinated by carbonate groups. While the perfectly ordered AB-stacked crystal is the thermodynamically most stable configuration, natural mineral formation pathways can leave signatures through kinetically trapped disorder such as AB antisite cation substitutions. This study probes the degree of cation ordering in naturally occurring double carbonate samples.in particular, the distribution of Fe A and B crystallographic sites (A site is Ca layer and B site is Mg/Fe layer). Mössbauer, X-ray diffraction, X-ray absorption fine structure (both X-ray absorption near edge structure, XANES, and extended x-ray absorption fine structure, EXAFS), and energy dispersive X-ray spectroscopies were used to collect a comprehensive experimental data set, which we interpret using density functional theory to elucidate the structural effects of cation disorder. Our results show that the A (nominally Ca) site can host a relatively high Fe fraction. We discuss the implications in terms of mineral formation.

Boglaienko, Daria (ORCID:0000000160943877)↗

Revealing CO 2 dissociation pathways at vicinal copper (997) interfaces

Size- and shape-tailored copper (Cu) nanocrystals can offer vicinal planes for facile carbon dioxide (CO 2 ) activation. Despite extensive reactivity benchmarks, a correlation between CO 2 conversion and morphology structure has not yet been established at vicinal Cu interfaces. Herein, ambient pressure scanning tunneling microscopy reveals step-broken Cu nanocluster evolutions on the Cu(997) surface under 1 mbar CO 2 (g). The CO 2 dissociation reaction produces carbon monoxide (CO) adsorbate and atomic oxygen (O) at Cu step-edges, inducing complicated restructuring of the Cu atoms to compensate for increased surface chemical potential energy at ambient pressure. The CO molecules bound at under-coordinated Cu atoms contribute to the reversible Cu clustering with the pressure gap effect, whereas the dissociated oxygen leads to irreversible Cu faceting geometries. Synchrotron-based ambient pressure X-ray photoelectron spectroscopy identifies the chemical binding energy changes in CO-Cu complexes, which proves the characterized real-space evidence for the step-broken Cu nanoclusters under CO(g) environments. Our in situ surface observations provide a more realistic insight into Cu nanocatalyst designs for efficient CO 2 conversion to renewable energy sources during C 1 chemical reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Threatened salmon rely on a rare life history strategy in a warming landscape

We report that rare phenotypes and behaviours within a population are often overlooked, yet they may serve a heightened role for species imperilled by rapid warming. In threatened spring-run Chinook salmon spawning at the southern edge of the species range, we show late-migrating juveniles are critical to cohort success in years characterized by droughts and ocean heatwaves. Late migrants rely on cool river temperatures over summer, increasingly rare due to the combined effects of warming and impassable dams. Despite the dominance of late migrants, other strategies played an important role in many years. Our results suggest that further loss of phenotypic diversity will have critical impacts on population persistence in a warming climate. Predicted thermally suitable river conditions for late migrants will shrink rapidly in the future and will be largely relegated above impassable dams. Reconnecting diverse habitat mosaics to support phenotypic diversity will be integral to the long-term persistence of this species.

54 ENVIRONMENTAL SCIENCES↗

Modeling fast ion losses due to tearing and internal kink perturbations in MAST-U

Fast ion (FI) loss properties in the presence of tearing mode and internal kink perturbations are numerically investigated for discharges in the MAST-U spherical tokamak, utilizing the MARS-F magnetohydrodynamic stability code and the REORBIT test particle guiding-center orbit-following module. Here, tracing about 100 000 particle markers sampled from the equilibrium distribution of the neutral-beam injection induced FIs, it is found that about 10% out of the total strike the limiting surface (including the divertor surface) in MAST-U discharge 46943, assuming a maximum perturbation of 100 G inside the plasma (corresponding to ~6 G at the Mirnov probe location at the outboard mid-plane). Detailed particle tracing, assuming a uniform initial distribution in the 2D phase space (at given radial locations), reveals that initially counter-current FIs launched near the plasma edge are subject to significant prompt losses, while almost all initially co-current ions remain well confined at the assumed perturbation level. Most lost FIs strike the lower-half of the limiting surface. Finite gyro-radius effects prevent lost ions from striking the top-outer corner of the super-X divertor chamber. A scan of the perturbation level (based on discharge 45163) reveals, not surprisingly, an approximately linear scaling of the particle loss fraction (for counter-current FIs) with respect to the perturbation amplitude.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Lifetime of Almost Strong Edge-Mode Operators in One-Dimensional, Interacting, Symmetry Protected Topological Phases

Almost strong edge-mode operators arising at the boundaries of certain interacting one-dimensional symmetry protected topological phases with Z 2 symmetry have infinite temperature lifetimes that are nonperturbatively long in the integrability breaking terms, making them promising as bits for quantum information processing. We extract the lifetime of these edge-mode operators for small system sizes as well as in the thermodynamic limit. For the latter, a Lanczos scheme is employed to map the operator dynamics to a one-dimensional tight-binding model of a single particle in Krylov space. We suggest this model to be that of a spatially inhomogeneous Su-Schrieffer-Heeger model with a hopping amplitude that increases away from the boundary, and a dimerization that decreases away from the boundary. We associate this dimerized or staggered structure with the existence of the almost strong mode. Thus, the short time dynamics of the almost strong mode is that of the edge mode of the Su-Schrieffer-Heeger model, while the long time dynamics involves decay due to tunneling out of that mode, followed by chaotic operator spreading. Furthermore, we show that competing scattering processes can lead to interference effects that can significantly enhance the lifetime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Resonant inelastic X-ray scattering endstation at the 1C beamline of Pohang Light Source II

An endstation for resonant inelastic X-ray scattering (RIXS), dedicated to operations in the hard X-ray regime, has been constructed at the 1C beamline of Pohang Light Source II. At the Ir L 3 -edge, a total energy resolution of 34.2 meV was achieved, close to the theoretical estimation of 34.0 meV, which considers factors such as the incident energy bandpass, intrinsic analyzer resolution, geometrical broadening of the spectrometer, finite beam-size effect and Johann aberration. The performance of the RIXS instrument is demonstrated by measuring the RIXS spectra of Sr 2 IrO 4 . The endstation can be easily reconfigured to measure energy-integrated intensities with very low background for diffuse scattering and diffraction experiments.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Microstructural Study of Hydration of C 3 S in the Presence of Calcium Nitrate Using Scanning Transmission X-Ray Microscopy (STXM)

Calcium nitrate (CN) is used widely as an effectively inorganic setting accelerator and antifreeze admixture in concrete structures. In this paper, the multiscale investigation of CN on the hydration of C 3 S was studied by scanning transmission X-ray microscopy (STXM) combined with near-edge X-ray absorption fine structure (NEXAFS), 29 Si MAS NMR, calorimetry, scanning electron microscope, and N 2 absorption. It was concluded that the calcium silicate hydrate (C-S-H) surrounds the unhydrated C 3 S at 1-day hydrated C 3 S in the presence of calcium nitrate, while portlandite is partly in transformation and is formed partly. Based on Ca L 3 , 2 -edge NEXAFS spectra for 1-day hydrated C 3 S particle, calcium nitrate does not change the structure of the asymmetrically 7-fold coordination of calcium in the C-S-H. Calcium nitrate can accelerate the hydration of C 3 S to some extent and polymerization of the silicate chains within C-S-H considerably at early age, resulting in the increasing specific surface area.

Li, Qinfei↗

AmeriFlux FLUXNET-1F US-xSL NEON North Sterling, CO (STER)

This is the AmeriFlux Management Project (AMP) created FLUXNET-1F version of the carbon flux data for the site US-xSL NEON North Sterling, CO (STER). This is the FLUXNET version of the carbon flux data for the site US-xSL NEON North Sterling, CO (STER) produced by applying the standard ONEFlux (1F) software. Site Description - The North Sterling site, located outside of Sterling in Northeastern Colorado, is characterized by flat terrain and represents an agronomic site within urban and formerly urban areas. The site is at the edge of a non-tilled experimental field that is used for the long-term sustainable Dryland Agroecosystems Project (DAP), which was initiated in 1985 at three sites in eastern Colorado (Sterling, Stratton, and Walsh) to evaluate the effects of cropping intensity on production, water use efficiency and selected soil chemical and physical properties. The DAP site was established in 1985 and was chosen because of representative soils present in the catena.

Network), NEON (National Ecological Observatory↗

Using Radioiodine Speciation to Address Environmental Remediation and Waste Stream Sequestration Problems at the Fukushima Daiichi Nuclear Power Plant and a DOE Site

Iodine-129 ( 129 I), with a half-life of half-life of 16 million years, is commonly considered the single greatest risk driver in high-level and low-level nuclear repositories. This risk stems from several basic properties of 129 I, and under many geochemical conditions, it can move as an anion at nearly the rate of water through the subsurface environment. 129 I is also extremely radiologically toxic because over 90% of body burden accumulates in the thyroid, which weighs only about 14g in an adult. There is also a large worldwide inventory of radioiodine as a result of its high fission yield and this inventory is rapidly increasing as a result of nuclear energy production. Radioiodine is produced at a rate of 40 GBq (1 Ci) per gigawatt of electricity produced by nuclear power. To illustrate how the properties of 129 I magnify its risk, 129 I accounts for only 0.00002% of the radiation released from the Savannah River Site in Aiken, South Carolina, but contributes 13% of the population dose, a six orders of magnitude magnification of risk with respect to its radioactivity. The currently favored solid phase for LLW immobilization is cement, while HLW immobilization is the incorporation of waste into glass (vitrification). However, so far, the incorporation into cement and subsequent leaching of only iodide has been seriously investigated. The major problem with this approach is that it ignores the complex speciation of iodine, i.e., it ignores iodate and organo-iodine which have different chemistries. Most of the past research was devoted to the mechanism of iodide uptake in cement hydrate phases that is sorption and/or incorporation. Very few data exist on iodate and organo-iodine incorporation in cement, even though large quantities of liquid waste containing also radioiodine have already been solidified in cement Iodine-129 from low-level waste is commonly disposed of in cementitious materials. Grout, a dense cementitious fluid, mixed with a reducing slag, is often used to immobilize radionuclides. However, the reducing environment might not be conducive to immobilize iodine. For example, the silver based immobilization technologies (e.g., AgCl, Ag-impregnated granular activated carbon, Ag-mordenite) remove iodine from the aqueous phase by promoting the formation of Ag-iodide precipitates. The solubility of AgI is eight orders of magnitude lower than it is for AgIO 3 . Similarly, coprecipitation of iodine into calcium carbonate phases occurs only with IO 3 - and not with I - and org-I. If one would want to immobilize iodine more effectively, different engineering approaches would need to be used to promote binding of I - , IO 3 - , or organo-I. Using laboratory experiments with grout, slag, and silver-based adsorbents, and GC-MS and I K-edge XANES and EXAFS and C K-edge XANES spectroscopy for identifying iodine speciation, the major problems with these methods have been identified as focused too much on just one of the iodine species for immobilization, while others, especially organo-I, remained mobile. Finally, we established that most of the adsorbents that are used contain sufficient amounts of organic matter to create organo-I . It is anticipated that increased attention directed at understanding and quantifying the speciation of radioiodine, as opposed to simply total radioiodine, will lead to improved remediation results to be used for long-term radioiodine disposal in cementitious waste forms.

129-Iodine↗

Physics Basis, Optimization, and Control for Integrated 3D Edge Long-pulse Tokamak Scenarios

The aim of this project with international collaborations (PI: J.-K. Park of Princeton Plasma Physics Laboratory) is to develop a unified physics basis and predictive capability for the control of edge-localized modes (ELMs) with optimized non-axisymmetric (3D) fields, by leveraging the unique research capabilities of international KSTAR tokamak in Korea. At the University of California, Irvine, we use a fusion simulation code GTC to study the effects of the 3D magnetic fields (including both magnetic islands and stochastic magnetic field lines) on microturbulence. We focus on the effects of 3D equilibrium on turbulent and neoclassical transport that leads to ELM suppression. During the project period, the UCI team of this collaboration has made significant progress in understanding turbulent transport in 3D geometry including both tokamaks with RMP and stellarators. Four UCI postdoctoral researchers, Drs. Javier Nicolau, Gyungjin Choi, Pengfei Liu, and Xishuo Wei were partially supported by this project and collaborating with the entire project team. We have published 4 journal papers and gave several invited talks. This project advance physics understand of 3D effects on microturbulence, specially effects of magnetic islands. It will contribute to the DOE SciDAC ISEP project in the area of GTC development for general 3D geometry capability, rigorous verification and validation, and readiness for the emerging exascale computing. Through collaborations with computational scientists, the project helps to advance high performance computing in the area of GPU acceleration, linear solver, and data management.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

OSW Consortium 2 - Validated National Offshore Wind Resource Dataset with Uncertainty Quantification (CRADA Report)

This research has led to the development of the 2023 National Offshore Wind data set (NOW-23), which offers the latest wind resource information for offshore regions in the United States. NOW-23 supersedes, for its offshore component, the Wind Integration National Dataset (WIND) Toolkit, which was published a decade ago and is currently a primary resource for wind resource assessments and grid integration studies in the contiguous United States. By incorporating advancements in the Weather Research and Forecasting (WRF) model, NOW-23 delivers an updated and cutting-edge product to stakeholders. As part of this project, we also developed a summary of the uncertainty quantification in NOW-23, along with NOW-WAKES, a 1-year post-construction data set that quantifies expected offshore wake effects in the US Mid-Atlantic lease areas. Stakeholders can access the NOW-23 data set at https://doi.org/10.25984/1821404.

17 WIND ENERGY↗

Green Methanol via an Integrated Direct Air Capture, CO 2 Electrolyzer, and Hydrogenation Reactor

This project pioneered a groundbreaking reactor design to produce green methanol by harnessing the electrochemical CO 2 reduction reaction (eCO 2 RR), a cornerstone of power-to-fuels technology. The effort integrated three innovative technologies to achieve carbon-neutral methanol production at a target cost of under $\$$800/ton: 1. Direct Air Capture (DAC): Using a cutting-edge sorbent material developed at Holocene, scalable models were developed to integrate captured atmospheric CO₂ into the reactor system. 2. Intermediate-Temperature CO 2 Electrolyzer: Developed by the University of Tennessee (UTK), this electrolyzer utilizes a cost-effective, proton-conducting solid acid electrolyte (CsH 2 PO 4 , CDP) and a mixed-metal oxide cathode. It achieves high faradaic efficiencies (>98%) by effectively suppressing hydrogen evolution at high current densities, converting CO 2 to CO with remarkable selectivity. 3. Catalysis and Reactor Engineering: Oak Ridge National Laboratory (ORNL) contributed world-class expertise in heterogeneous catalysis and reactor design. Their advanced ASPEN modeling drove systems integration and supported techno-economic and life cycle analyses. This effort was further bolstered by partnerships with industry leaders Air Company and Plug Power, who provided critical guidance on scaling, systems engineering, and the integration of water electrolyzers into large-scale operations. During Phase 1, the team focused on modeling and validating a lab-scale reactor demonstrating the feasibility of the integrated approach. Key accomplishments include a 52% increase in current density at 0.8 V while maintaining >98% CO faradaic efficiency, successful 10× scale-up of the electrolyzer with performance within 5% of coin-cell results, best-in-class durability (168-hour test at 0.6 V with 0.14 mA/cm 2 -h degradation), validated TEA confirming the $\$$800/ton methanol target, and completed preliminary LCA showing potential for net-negative GHG emissions under renewable energy scenarios.

10 SYNTHETIC FUELS↗