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At least 1,333 records · Page 74

Three-Dimensional In Situ Observations of Polycrystalline Microstructure Evolution During Directional Solidification of Transparent Alloys Aboard the ISS and Quantitative Comparison with Numerical Modeling

Cellular/dendritic microstructures formed during solidification have a crucial influence on the mechanical properties of a wide range of structural alloys. By minimizing the amount of gravity-induced convection in the liquid, directional solidification experiments using transparent organic alloys conducted in the DECLIC-DSI onboard the International Space Station have provided unique 3D in situ observations of the spatiotemporal evolution of the solid-liquid interface during the formation of cellular and dendritic microstructures under purely diffusive growth conditions. Those observations have made it possible to perform benchmark quantitative comparisons with the predictions of state-of-the-art phase-field simulations of microstructure formation in 3D on experimentally relevant length and time scales. This talk will report quantitative comparisons between microgravity experiments and phase-field simulations in succinonitrile-camphor alloys of two different compositions, which shed new light on the selection of dendritic array structures, and on roles of macroscopic curvatures and subgrain boundaries between grains with a small misorientation with respect to the temperature gradient in the spatiotemporal evolution of the primary cellular spacing.

Kaihua Ji↗

HELEN: Traveling Wave SRF Linear Collider Higgs Factory

Traveling wave SRF accelerating structures offer several advantages over the traditional standing wave structures: substantially lower $H_pk/E_acc$ and lower $E_pk/E_acc$, ratios of peak magnetic field and peak electric field to the accelerating gradient, respectively, together with substantially higher $R/Q$. In this paper we discuss how a linear collider Higgs Factory HELEN can be built using TW-based SRF linacs. We cover a plan to address technological challenges and describe ways to upgrade the collider luminosity and energy.

43 PARTICLE ACCELERATORS↗

Chemical cartography with LAMOST and Gaia reveal azimuthal and spiral structure in the Galactic disc

Chemical Cartography, or mapping, of our Galaxy has the potential to fully transform our view of its structure and formation. In this work, we use chemical cartography to explore the metallicity distribution of OBAF-type disc stars from the LAMOST survey and a complementary sample of disc giant stars from Gaia DR3. We use these samples to constrain the radial and vertical metallicity gradients across the Galactic disc. We also explore whether there are detectable azimuthal variations in the metallicity distribution on top of the radial gradient. For the OBAF-type star sample from LAMOST, we find a radial metallicity gradient of Δ[Fe/H]/ΔR ~–0.078 ± 0.001 dex kpc –1 in the plane of the disc and a vertical metallicity gradient of Δ[Fe/H]/ΔZ ~–0.15 ± 0.01 dex kpc –1 in the solar neighbourhood. The radial gradient becomes shallower with increasing vertical height, while the vertical gradient becomes shallower with increasing Galactocentric radius, consistent with other studies. We also find detectable spatially dependent azimuthal variations on top of the radial metallicity gradient at the level of ~0.10 dex. Interestingly, the azimuthal variations appear be close to the Galactic spiral arms in one data set (Gaia DR3) but not the other (LAMOST). Furthermore, these results suggest that there is azimuthal structure in the Galactic metallicity distribution and that in some cases it is co-located with spiral arms.

79 ASTRONOMY AND ASTROPHYSICS↗

Ab initio GGA+U investigations of the structural, electronic, and magnetic properties of Cd 1-x Mn x Te alloy

The structural, electronic and magnetic properties of Cd 1-x Mn x Te alloy in the zinc-blende (ZB) phase within the framework of spin-polarized density functional theory using the generalized gradient approximation (GGA) are studied. In particular, we employ GGA+U SIC method that gives a better description of systems with strong Coulomb correlations of the d-electrons. First, we discuss implementation of GGA+U method to the ground state calculations of pure CdTe and ferromagnetic MnTe. The alloy is modelled at some selected compositions by ordered structures described in terms of periodically repeated supercells for the compositions x = 0.25, 0.5, and 0.75. The compositional dependence of the lattice constant, electronic band structure and partial densities of states of ferromagnetic Cd 1-x Mn x Te alloy are studied. We estimate the spin-exchange splitting energies produced by the Mn 3d-states and determine the exchange constants for the conduction and valence bands of the alloy. The energy positions of the occupied and unoccupied Mn 3d-bands in the electronic structure of ferromagnetic Cd 1-x Mn x Te alloy are also presented. Our calculations using GGA+U SIC approach agree well with the available experimental data and other calculations.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

MOOSE-Based Fast Reactor Core Bowing Capabilities: Coupled Structural Mechanics – Thermal Fluids Demonstration and Related Verification Efforts

Under the U.S. Department of Energy Office of Nuclear Energy’s Advanced Modeling and Simulation (NEAMS) Program, an integrated multiphysics approach is being developed to model the core bowing phenomena important to liquid metal-cooled fast reactors. Core bowing is an important passive safety mechanism in liquid metal-cooled fast reactors and involves multiphysics effects including radiation transport, fluid flow, heat transfer, and mechanical response to temperature and flux gradients. Verification and assessment efforts continued on the Multiphysics Object Oriented Simulation Environment (MOOSE) capabilities relevant for modeling thermo-mechanical core bowing behavior. IAEA Verification Problem 4, which was started in FY23, was further examined with MOOSE capabilities to rectify discrepancies observed in previous years when compared to IAEA benchmark participant data. Meshing and postprocessing capabilities in MOOSE were also advanced by other teams and utilized this year. A thermal fluids-structural mechanical coupling demonstration has performed on 7-assemblyand 19-assembly fast reactor assembly configurations using MOOSE. Subchannel capabilities are used to calculate coolant temperature, and heat conduction capabilities calculate duct wall temperature as well as heat transfer through the inter-assembly gap. Structural mechanical capabilities then deform the mesh, accounting for contact between assemblies, according to the temperature gradients calculated by the thermal solvers. Power distributions are imposed rather than calculated to demonstrate different deformations.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Modeling of Dendritic Evolution of Continuously Cast Steel Billet with Cellular Automaton

In order to predict the dendritic evolution during the continuous steel casting process, a simple mechanism to connect the heat transfer at the macroscopic scale and the dendritic growth at the microscopic scale was proposed in the present work. As the core of the across-scale simulation, a two-dimensional cell automaton (CA) model with a decentered square algorithm was developed and parallelized. Apart from nucleation undercooling and probability, a temperature gradient was introduced to deal with the columnar-to-equiaxed transition (CET) by considering its variation during continuous casting. Based on the thermal history, the dendritic evolution in a 4 mm × 40 mm region near the centerline of a SWRH82B steel billet was predicted. The influences of the secondary cooling intensity, superheat, and casting speed on the dendritic structure of the billet were investigated in detail. The results show that the predicted equiaxed dendritic solidification of Fe-5.3Si alloy and columnar dendritic solidification of Fe-0.45C alloy are consistent with in situ experimental results [Yasuda et al. Int J Cast Metals Res 22:15–21 (2009); Yasuda et al. ISIJ Int 51:402–408 (2011)]. Moreover, the predicted dendritic arm spacing and CET location agree well with the actual results in the billet. The primary dendrite arm spacing of columnar dendrites decreases with increasing secondary cooling intensity, or decreasing superheat and casting speed. Meanwhile, the CET is promoted as the secondary cooling intensity and superheat decrease. However, the CET is not influenced by the casting speed, owing to the adjusting of the flow rate of secondary spray water. Compared with the superheat and casting speed, the secondary cooling intensity can influence the cooling rate and temperature gradient in deeper locations, and accordingly exerts a more significant influence on the equiaxed dendritic structure.

36 MATERIALS SCIENCE↗

Analysis of the HAE activity in the TJ-II stellarator using a Landau closure model

The aim of this study is to analyze the stability of helical Alfvén eigenmodes (HAEs) in TJ-II discharges and the stabilizing effect of the energetic particles generated by the neutral beam injector (NBI) on pressure gradient-driven modes (PGDMs). HAE and PGDM stability is studied using the linear version of the gyro-fluid code FAR3d and the continuous structure by the STELLGAP code. First, Alfvén eigenmode (AE) and PGDM activity observed in the experiments is reproduced by the simulations, identifying unstable m/n = 4/7 − 2/3 and 7/12 − 5/8 HAEs triggered around ρ = 0.66 showing a frequency of 209 and 204 kHz, respectively, as well as 5/3 PGDM. Next, a parametric study is performed with respect to the thermal ion density and iota profile in the middle-outer plasma region to verify the robustness of the simulation results with respect to the uncertainty of experimental profiles. The analysis confirms that experimental uncertainty does not cause large deviations in the simulation results, showing the destabilization of the same HAEs for all the configurations tested. The simulations also indicate the decay of the 5/3 PGDM growth rate as the energetic particle (EP) population in the plasma increases, consistent with the experiment. Stability analysis of the n = 3, 7, 11, n = 5, 9, 13, n = 6, 10, 14, and n = 8, 12 helical families is performed with respect to the NBI operational regime for different EP energies, β as well as deposition profiles. The most unstable configuration is the radially localized on-axis NBI operation (stiff EP density profile gradients nearby the magnetic axis). Using the simulation model that reproduces the observed Alfvén activity, we extend the study to analyze NBI performance within a theoretical framework. It shows that increasing NBI voltage (which raises EP energy) leads to a degradation in NBI performance for a given power (related to EP β and their density). To achieve better NBI operation, higher voltage must be balanced with lower injection power, ensuring stable AEs while keeping the same EP β.

Plasma confinement↗

Structural uniformity and compositional homogeneity of solid-phase alloyed rod

Solid-phase processes have emerged as an alternative to fusion-based alloying to avoid coarse microstructures, undesirable phase formation, and high energy consumption. However, achieving uniform distribution of alloying elements during friction-based processing remains challenging due to highly heterogeneous thermomechanical conditions. This work evaluates the structural uniformity and compositional homogeneity of Al–Cu–Zn alloyed rods produced by friction extrusion (FE) and establishes the role of the rotational speed to feed rate ratio (N/V) on alloying effectiveness. A systematic matrix of FE experiments was conducted at constant extrusion ratio with N/V values ranging from 3.7 to 300. Compositional uniformity was assessed along the rod length (ICP-OES), in three dimensions (X-ray computed tomography), and at the microscale (SEM–EDS), supported by a gray-level co-occurrence matrix (GLCM)–based homogeneity metric. Smoothed particle hydrodynamics (SPH) simulations were used to reveal material flow and thermomechanical fields. Results show that N/V = 100 produces a high-shear mixing zone that eliminates the unmixed core and enables near-full dissolution and dispersion of Cu and Zn. At lower N/V, a laminar flow region persists at the rod center, causing segregation and large composition gradients. The combined experimental–computational analysis provides mechanistic insight into the transition from fragmented particle dispersion to thermomechanically assisted metallurgical mixing. This study establishes processing–structure relationships for solid-phase alloying and provides guidance for achieving homogenized compositions comparable to wrought alloys via rapid, scalable FE processing.

Aluminum↗

Mangrove Canopy Height Globally Related to Precipitation and Cyclone Frequency

Mangrove wetlands are among the most productive and carbon-dense ecosystems in the world. Their structural attributes vary considerably across spatial scales, yielding large uncertainties in regional and global estimates of carbon stocks. Here, we present a global analysis of mangrove canopy height gradients and aboveground carbon stocks based on remotely sensed measurements and field data. Our study highlights that precipitation, temperature and cyclone frequency explain 74% of the global trends in maximum canopy height, with other geophysical factors influencing the observed variability at local and regional scales. We find the tallest mangrove forests in Gabon, equatorial Africa, where stands attain 62.8 m. The total global mangrove carbon stock (above- and belowground biomass, and soil) is estimated at 5.03 Pg, with a quarter of this value stored in Indonesia. Our analysis implies sensitivity of mangrove structure to climate change, and offers a baseline to monitor national and regional trends in mangrove carbon stocks.

Carbon cycle↗

The Generality of the GUGA MRCI Approach in COLUMBUS for Treating Complex Quantum Chemistry

The core part of the program system COLUMBUS allows highly efficient calculations using variational multireference (MR) methods in the framework of configuration interaction with single and double excitations (MR-CISD) and averaged quadratic coupled-cluster calculations (MR-AQCC), based on uncontracted sets of configurations and the graphical unitary group approach (GUGA). The availability of analytic MR-CISD and MR-AQCC energy gradients and analytic nonadiabatic couplings for MR-CISD enables exciting applications including, e.g., investigations of π-conjugated biradicaloid compounds, calculations of multitudes of excited states, development of diabatization procedures, and furnishing the electronic structure information for on-the-fly surface nonadiabatic dynamics. With fully variational uncontracted spin-orbit MRCI, COLUMBUS provides a unique possibility of performing high-level calculations on compounds containing heavy atoms up to lanthanides and actinides. Crucial for carrying out all of these calculations effectively is the availability of an efficient parallel code for the CI step. Configuration spaces of several billion in size now can be treated quite routinely on standard parallel computer clusters. Emerging developments in COLUMBUS, including the all configuration mean energy multiconfiguration self-consistent field method and the graphically contracted function method, promise to allow practically unlimited configuration space dimensions. Spin density based on the GUGA approach, analytic spin-orbit energy gradients, possibilities for local electron correlation MR calculations, development of general interfaces for nonadiabatic dynamics, and MRCI linear vibronic coupling models conclude this overview.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Dawn-dusk asymmetries in the low-latitude boundary layer arising from the Kelvin-Helmholtz instability: A particle simulation

Along the low-latitude boundary layer (LLBL), the Kelvin-Helmholtz (K-H) instability can provide a means for injection of solar wind plasma across closed field lines of the magnetosphere. A fully electromagnetic, two-dimensional (three-velocity) particle code is used to investigate dawn-dusk asymmetries that can arise from velocity differences due to gradient drifts and electric field gradients, and ion acceleration across the narrow field transition layers in the dawn and dusk flanks. The model includes the dawn and dusk sides of the LLBL simultaneously in a slab geometry, incorporating seperate populations of ions and electrons for the magnetosphere and the magnetosheath plasmas. We report several effects: (1) asymmetries in the observed morphology of the turbulent structures, with familiar fluidlike vortex formation on the duskside, but tongues of magnetosheath plasma penetrating into the magnetosphere on the dawnside; (2) the formation of discrete current layers, characterized by strong currents and sharp gradients in the magnetic field, and discrete charge layers, having net charges and constant, weaker currents; (3) increasing asymmetry in dawn/dusk behavior with a decrease of initial currents; (3) increasing asymmetry in dawn/dusk behavior with a decrease of initial boundary layer width; and (4) enhancement of the dawn-to-dusk electric field as magnetosheath particles and momenta are transported across the magnetopause.

Wilber, M.↗

Solid state 59 Co NMR study of a Np(VII) compound

Np(VII) compounds with [Co(NH 3 ) 6 ] 3+ cations were synthesized and structurally examined using powder X-ray diffraction. Multiple phases were observed, consisting of octahedral [Co(NH 3 ) 6 ] 3+ cations, discrete tetragonal bipyramidal [NpO 4 (OH) 2 ] 3− anions, and waters of hydration. Electric field gradient tensors at Co sites were measured by solid state 59 Co nuclear magnetic resonance (NMR) spectroscopy and compared with theoretical calculations. The relative contributions of the chemical shift and electric field tensors to the NMR lineshape were determined by recording spectra at field strengths of 7.04 and 11.74 Tesla. Further, the evolution of structure and morphology as a function of sample age and the effects on NMR spectral parameters has also been investigated. These results demonstrate the use of NMR at multiple fields to expand understanding of the stability and electronic structure of high valent neptunium compounds.

heptavalent neptunium↗

Predictive understanding of the surface tension and velocity of sound in ionic liquids using machine learning

Knowledge of the physical properties of ionic liquids (ILs), such as the surface tension and speed of sound, is important for both industrial and research applications. Unfortunately, technical challenges and costs limit exhaustive experimental screening efforts of ILs for these critical properties. Previous work has demonstrated that the use of quantum-mechanics-based thermochemical property prediction tools, such as the conductor-like screening model for real solvents, when combined with machine learning (ML) approaches, may provide an alternative pathway to guide the rapid screening and design of ILs for desired physiochemical properties. However, the question of which machine-learning approaches are most appropriate remains. In the present study, we examine how different ML architectures, ranging from tree-based approaches to feed-forward artificial neural networks, perform in generating nonlinear multivariate quantitative structure–property relationship models for the prediction of the temperature- and pressure-dependent surface tension of and speed of sound in ILs over a wide range of surface tensions (16.9–76.2 mN/m) and speeds of sound (1009.7–1992 m/s). The ML models are further interrogated using the powerful interpretation method, shapley additive explanations. We find that several different ML models provide high accuracy, according to traditional statistical metrics. The decision tree-based approaches appear to be the most accurate and precise, with extreme gradient-boosting trees and gradient-boosting trees being the best performers. However, our results also indicate that the promise of using machine-learning to gain deep insights into the underlying physics driving structure–property relationships in ILs may still be somewhat premature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Direct laser writing of volumetric gradient index lenses and waveguides

Abstract Direct laser writing (DLW) has been shown to render 3D polymeric optical components, including lenses, beam expanders, and mirrors, with submicrometer precision. However, these printed structures are limited to the refractive index and dispersive properties of the photopolymer. Here, we present the subsurface controllable refractive index via beam exposure (SCRIBE) method, a lithographic approach that enables the tuning of the refractive index over a range of greater than 0.3 by performing DLW inside photoresist-filled nanoporous silicon and silica scaffolds. Adjusting the laser exposure during printing enables 3D submicron control of the polymer infilling and thus the refractive index and chromatic dispersion. Combining SCRIBE’s unprecedented index range and 3D writing accuracy has realized the world’s smallest (15 µm diameter) spherical Luneburg lens operating at visible wavelengths. SCRIBE’s ability to tune the chromatic dispersion alongside the refractive index was leveraged to render achromatic doublets in a single printing step, eliminating the need for multiple photoresins and writing sequences. SCRIBE also has the potential to form multicomponent optics by cascading optical elements within a scaffold. As a demonstration, stacked focusing structures that generate photonic nanojets were fabricated inside porous silicon. Finally, an all-pass ring resonator was coupled to a subsurface 3D waveguide. The measured quality factor of 4600 at 1550 nm suggests the possibility of compact photonic systems with optical interconnects that traverse multiple planes. SCRIBE is uniquely suited for constructing such photonic integrated circuits due to its ability to integrate multiple optical components, including lenses and waveguides, without additional printed supports.

36 MATERIALS SCIENCE↗

Environmental control on the distribution of metabolic strategies of benthic microbial mats in Lake Fryxell, Antarctica

Ecological theories posit that heterogeneity in environmental conditions greatly affects community structure and function. However, the degree to which ecological theory developed using plant- and animal-dominated systems applies to microbiomes is unclear. Investigating the metabolic strategies found in microbiomes are particularly informative for testing the universality of ecological theories because microorganisms have far wider metabolic capacity than plants and animals. We used metagenomic analyses to explore the relationships between the energy and physicochemical gradients in Lake Fryxell and the metabolic capacity of its benthic microbiome. Statistical analysis of the relative abundance of metabolic marker genes and gene family diversity shows that oxygenic photosynthesis, carbon fixation, and flavin-based electron bifurcation differentiate mats growing in different environmental conditions. The pattern of gene family diversity points to the likely importance of temporal environmental heterogeneity in addition to resource gradients. Overall, we found that the environmental heterogeneity of photosynthetically active radiation (PAR) and oxygen concentration ([O2]) in Lake Fryxell provide the framework by which metabolic diversity and composition of the community is structured, in accordance with its phylogenetic structure. The organization of the resulting microbial ecosystems are consistent with the maximum power principle and the species sorting model.

54 ENVIRONMENTAL SCIENCES↗

AMPAS - A new active experiment mission

A new concept for an active experiments mission is presented: The Active Magnetospheric Particle Acceleration Satellite (AMPAS). It is proposed to fly a dual-payload tethered satellite to study three important areas of magnetopsheric physics: (1) electric and magnetic field structures of the Earth's magnetosphere, (2) electron beam-plasma interactions, and (3) far ultraviolet (FUV) signatures of energetic electron precipitation. The tethered system is to be flown in a gravity-gradient stabilized configuration with a 70 deg circular orbit at altitudes in the range 300-800 km. The upper payload will carry two electron beam accelerators (1-10 keV, 1 A) and a plasma contractor to electrically neutralize the payload, while the lower will carry a complement of optical imaging and plasma diagonstics instrumentation. Upward directed beams are injected to 'sound' electric and magnetic field structures, including parallel electric fields in the auroral region, while simultaneous optical instruments aimed downwards measure characteristics of reflected beam pulses precipitating into the upper atmosphere below the satellite. Downward directed beams, and simultaneous plasma wave, particle and optical measurements, are used for the investigation of beam-plasma interactions and electron precipitation studies. The payloads are to be connected by a 1-6 km long tether to be deployed in stages. The configuration of the beam source and the plasma and optical diagnostics on separate, tethered payloads allows the diagnostics to be performed outside of the disturbed region around the source payload, and plasma wave and particle observations of beam-plasma interactions to be performed at well-defined locations relative to the source.

Neubert, T.↗

Patterning non-equilibrium morphologies in stimuli-responsive gels through topographical confinement

Stimuli-responsive “smart” polymers have generated significant interest for introducing dynamic control into the properties of antifouling coatings, smart membranes, switchable adhesives and cell manipulation substrates. Switchable surface morphologies formed by confining stimuli-responsive gels to topographically structured substrates have shown potential for a variety of interfacial applications. Beyond patterning the equilibrium swelling behavior of gels, subjecting stimuli-responsive gels to topographical confinement could also introduce spatial gradients in the various timescales associated with gel deformation, giving rise to novel non-equilibrium morphologies. In this work, we show how by curing poly(N-isopropylacrylamide) (pNIPAAm)-based gel under confinement to a rigid, bumpy substrate, we can not only induce the surface curvature to invert with temperature, but also program the transient, non-equilibrium morphologies that emerge during the inversion process through changing the heating path. Finite element simulations show that the emergence of these transient morphologies is correlated with confinement-induced gradients in polymer concentration and position-dependent hydrostatic pressure within the gel. To illustrate the relevance of such morphologies in interfacial applications, we show how they enable us to control the gravity-induced assembly of colloidal particles and microalgae. Finally, we show how more complex arrangements in particle assembly can be created through controlling the thickness of the temperature-responsive gel over the bumps. Patterning stimuli-responsive gels on topographically-structured surfaces not only enables switching between two invertible topographies, but could also create opportunities for stimuli ramp-dependent control over the local curvature of the surface and emergence of unique transient morphologies. Harnessing these features could have potential in the design of multifunctional, actuatable materials for switchable adhesion, antifouling, cell manipulation, and liquid and particle transport surfaces.

42 ENGINEERING↗

Fine-Scale Filamentary Structure in Coronal Streamers

Doppler scintillation measurements of a coronal streamer lasting several solar rotations have been conducted by Ulysses in 1991 over a heliocentric distance range of 14-77 R(sub 0). By showing that the solar corona is filamentary, and that Doppler frequency is the radio counterpart of white-light eclipse pictures processed to enhance spatial gradients, it is demonstrated that Doppler scintillation measurements provide the high spatial resolution that has long eluded white-light coronagraph measurements. The region of enhanced scintillation, spanning an angular extent of 1.8 deg in heliographic longitude, coincides with the radially expanding streamer stalk and represents filamentary structure with scale sizes at least as small as 340 km (0.5 sec) when extrapolated to the Sun. Within the stalk of the streamer, the fine-scale structure corresponding to scale sizes in the range of 20-340 km at the Sun and associated with closed magnetic fields amounts to a few percent of the mean density, while outside the stalk, the fine-scale structure associated with open fields is an order of magnitude lower. Clustering of filamentary structure that takes place within the stalk of the streamer is suggestive of multiple current sheets. Comparison with ISEE 3 in situ plasma measurements shows that significant evolution resulting from dynamic interaction with increasing heliocentric distance takes place by the time streamers reach Earth orbit.

Woo, Richard↗