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Materials Data on LaGe by Materials Project

LaGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 7-coordinate geometry to seven equivalent Ge atoms. There are a spread of La–Ge bond distances ranging from 3.17–3.40 Å. Ge is bonded in a 9-coordinate geometry to seven equivalent La and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.71 Å.

36 MATERIALS SCIENCE↗

Influence of Potassium Metal‐Support Interactions on Dendrite Growth

Abstract Combined synchrotron X‐ray nanotomography imaging, cryogenic electron microscopy (cryo‐EM) and modeling elucidate how potassium (K) metal‐support energetics influence electrodeposit microstructure. Three model supports are employed: O‐functionalized carbon cloth (potassiophilic, fully‐wetted), non‐functionalized cloth and Cu foil (potassiophobic, nonwetted). Nanotomography and focused ion beam (cryo‐FIB) cross‐sections yield complementary three‐dimensional (3D) maps of cycled electrodeposits. Electrodeposit on potassiophobic support is a triphasic sponge, with fibrous dendrites covered by solid electrolyte interphase (SEI) and interspersed with nanopores (sub‐10 nm to 100 nm scale). Lage cracks and voids are also a key feature. On potassiophilic support, the deposit is dense and pore‐free, with uniform surface and SEI morphology. Mesoscale modeling captures the critical role of substrate‐metal interaction on K metal film nucleation and growth, as well as the associated stress state.

Liu, Pengcheng↗

Influence of Potassium Metal-Support Interactions on Dendrite Growth

We report combined synchrotron X-ray nanotomography imaging, cryogenic electron microscopy (cryo-EM) and modeling elucidate how potassium (K) metal-support energetics influence electrodeposit microstructure. Three model supports are employed: O-functionalized carbon cloth (potassiophilic, fully-wetted), non-functionalized cloth and Cu foil (potassiophobic, nonwetted). Nanotomography and focused ion beam (cryo-FIB) cross-sections yield complementary three-dimensional (3D) maps of cycled electrodeposits. Electrodeposit on potassiophobic support is a triphasic sponge, with fibrous dendrites covered by solid electrolyte interphase (SEI) and interspersed with nanopores (sub-10 nm to 100 nm scale). Lage cracks and voids are also a key feature. On potassiophilic support, the deposit is dense and pore-free, with uniform surface and SEI morphology. Mesoscale modeling captures the critical role of substrate-metal interaction on K metal film nucleation and growth, as well as the associated stress state.

36 MATERIALS SCIENCE↗

Twists and Puckers: Tuning Crystal Chemistry in the La(Au x Ge 1– x ) 2 Compositional Series

The physical properties of solid-state materials are closely tied to their crystal structure, yet our understanding of how competing structural arrangements energetically compare is limited. In this work, we explore how small differences in composition affect structure in the La(Au x Ge 1-x ) 2 series of compounds, comprising four unique structure types between LaGe 2 and LaAu 2 . This family includes the previously unknown AlB2-type compound with the stoichiometry La(Au 0.375 Ge 0.625 ) 2 , as well as La(Au 0.25 Ge 0.75 ) 2 , an intergrowth of the AlB 2 and ThSi 2 structure types. We then study the chemical forces driving the structure changes, including using phonon band structure calculations and DFT Chemical Pressure to evaluate atomic size effects. These calculations show that the parent AlB 2 structure type is disfavored in Au-rich compounds due to soft atomic motions along the c axis. The instability of AlB 2 -type LaAuGe is confirmed by the presence of imaginary modes in the phonon band structure that correspond to a ‘puckering’ of the hexagonal AlB 2 -type lattice, resulting in the experimentally observed LiGaGe structure type. The impact of size effects is less clear for Au-poor compositions; instead, ‘twisting’ the AlB 2 structure type to form the ThSi 2 type opens a pseudogap at the Fermi level in the electronic density of states. Here, this investigation demonstrates how crystal structure in solid-state materials can be compositionally tuned based on balancing size and electronics when multiple structure types are in close thermodynamic competition.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The brighter-fatter effect in the JWST MIRI Si:As IBC detectors: I. Observations, impact on science, and modeling

Context.The Mid-Infrared Instrument (MIRI) on board theJames WebbSpace Telescope (JWST) uses three Si:As impurity band conduction (IBC) detector arrays. The output voltage level of each MIRI detector pixel is digitally recorded by sampling up the ramp. For uniform or low-contrast illumination, the pixel ramps become nonlinear in a predictable way, but in areas of high contrast, the nonlinearity curve becomes much more complex. The origin of the effect is poorly understood and currently not calibrated out of the data. Aims.We provide observational evidence of the brighter-fatter effect (BFE) in MIRI conventional and high-contrast coronagraphic imaging, low-resolution spectroscopy, and medium-resolution spectroscopy data, and we investigate the physical mechanism that gives rise to the effect on the MIRI detector pixel raw voltage integration ramps. Methods.We used public data from the JWST/MIRI commissioning and Cycle 1 phase. We also developed a numerical electrostatic model of the MIRI detectors using a modified version of the publicPoisson_CCDcode. Results.We find that the physical mechanism behind the BFE manifesting in MIRI data is fundamentally different to that of charge-coupled devices and photodiode arrays such as the Hawaii-XRG near-infrared detectors used by the NIRISS, NIRCam, and NIRSpec instruments on board JWST. Observationally, the BFE makes the JWST MIRI data yield 10–25% larger point sources and spectral line profiles as a function of the relative level of de-biasing of neighboring detector pixels. This broadening impacts the MIRI absolute flux calibration, time-series observations of faint companions, and point spread function modeling and subtraction. We also find that the intra-pixel 2D profile of the shrinking Si:As IBC detector depletion region directly impacts the accuracy of the pixel ramp nonlinearity calibration model.

Astronomy & Astrophysics↗

Poisson_CCD: A dedicated simulator for modeling CCDs

A dedicated simulator, Poisson_CCD, has been constructed which models astronomical CCDs by solving Poisson’s equation numerically and simulating charge transport within the CCD. The potentials and free carrier densities within the CCD are self-consistently solved for, giving realistic results for the charge distribution within the CCD storage wells. The simulator has been used to model the CCDs that are being used to construct the LSST digital camera. The simulator output has been validated by comparing its predictions with several different types of CCD measurements, including astrometric shifts, brighter-fatter induced pixel–pixel covariances, saturation effects, and diffusion spreading. The code is open source and freely available.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Fringing Analysis and Simulation for the Vera C. Rubin Observatory’s Legacy Survey of Space and Time

Abstract The presence of fringing in astronomical Charge-Coupled Device (CCD) images will have an impact on photometric quality and measurements. Yet its impact on the Vera C. Rubin Observatory’s Legacy Survey of Space and Time (LSST) has not been fully studied. We present a detailed study on fringing for CCDs already implemented on the Rubin Observatory LSST Camera’s focal plane. After making physical measurements and knowing the compositions, we developed a model for the e2v CCDs. We present a method to fit for the internal height variation of the epoxy layer within the sensors based on fringing measurements in a laboratory setting. This method is generic enough that it can be easily modified to work for other CCDs. Using the derived fringing model, we successfully reproduce comparable fringing amplitudes that match the observed levels in images taken by existing telescopes with different optical designs. This model is then used to forecast the expected level of fringing in a single LSST y -band sky background exposure with Rubin telescope optics in the presence of a realistic time-varying sky spectrum. The predicted fringing amplitude in LSST images ranges from 0.04% to 0.2% depending on the location of a CCD on the focal plane. We find that the predicted variation in surface brightness caused by fringing in LSST y -band sky background images is about 0.6 μ Jy arcsec − 2 , which is 40 times larger than the current measurement error. We conclude that it is necessary to include fringing correction in the Rubin’s LSST image processing pipeline.

Astronomy & Astrophysics↗

Mitigation of the Brighter-fatter Effect in the LSST Camera

Abstract Thick, fully depleted charge-coupled devices are known to exhibit nonlinear behavior at high signal levels due to the dynamic behavior of charges collecting in the potential wells of pixels, called the brighter-fatter effect (BFE). The effect results in distorted images of bright calibration stars, creating a flux-dependent point-spread function that if left unmitigated, could make up a large fraction of the error budget in Stage IV weak-lensing (WL) surveys such as the Legacy Survey of Space and Time (LSST). In this paper, we analyze image measurements of flat fields and artificial stars taken at different illumination levels with the LSST Camera (LSSTCam) at SLAC National Accelerator Laboratory in order to quantify this effect in the LSSTCam before and after a previously introduced correction technique. We observe that the BFE evolves anisotropically as a function of flux due to higher-order BFEs, which violates the fundamental assumption of this correction method. We then introduce a new method based on a physically motivated model to account for these higher-order terms in the correction, and then we test the modified correction on both data sets. We find that the new method corrects the effect in flat fields better than it corrects the effect in artificial stars, which we suggest is the result of sub-pixel physics not included in this correction model. We use these results to define a new metric for the full-well capacity of our sensors and advise image processing strategies to further limit the impact of the effect on LSST WL science pathways.

47 OTHER INSTRUMENTATION↗

Microbiological quality, antibiotic resistant bacteria and relevant resistance genes in ready-to-eat Pacific oysters ( Magallana gigas )

Abstract Oysters are a highly valued seafood but can endanger public health, if they are eaten raw or barely cooked. We evaluated the microbiological quality of Pacific oysters (Magallana gigas) by international standard methods in four groups (each with four to five animals) acquired from supermarkets and directly from a farm producer. Most of the groups presented satisfactory microbiological quality. In two groups of oysters, ‘questionable’ or ‘unsatisfactory’ quality was observed for the coagulase-positive Staphylococcus parameter. Culture-based methods did not detect Salmonella spp. or enteropathogenic Vibrio spp., but Vibrio alginolyticus, a potential foodborne pathogen, was identified by molecular analysis. Fifty strains, belonging to 19 species, were isolated in antibiotic-supplemented media, and their antibiotic susceptibility profile was evaluated. Genes coding for β-lactamases were searched by PCR in bacteria showing resistance phenotype. Decreased susceptibility or resistance to distinct antibiotics were observed for bacteria from depurated and non-depurated oysters. The blaTEM gene was identified in Escherichia fergusonii and Shigella dysenteriae strains, which showed multidrug-resistant phenotypes. The possibility that oysters might be a source of antibiotic-resistant bacteria/antibiotic resistance genes is of great concern and highlights the need for stricter controls and preventative measures to mitigate and counteract the dissemination of antibiotic resistance across the food chain.

Guedes, Bárbara (ORCID:0000000260424898)↗

The LSST DESC DC2 Simulated Sky Survey

Here, we describe the simulated sky survey underlying the second data challenge (DC2) carried out in preparation for analysis of the Vera C. Rubin Observatory Legacy Survey of Space and Time (LSST) by the LSST Dark Energy Science Collaboration (LSST DESC). Significant connections across multiple science domains will be a hallmark of LSST; the DC2 program represents a unique modeling effort that stresses this interconnectivity in a way that has not been attempted before. This effort encompasses a full end-to-end approach: starting from a large N-body simulation, through setting up LSST-like observations including realistic cadences, through image simulations, and finally processing with Rubin's LSST Science Pipelines. This last step ensures that we generate data products resembling those to be delivered by the Rubin Observatory as closely as is currently possible. The simulated DC2 sky survey covers six optical bands in a wide-fast-deep area of approximately 300 deg 2 , as well as a deep drilling field of approximately 1 deg 2 . We simulate 5 yr of the planned 10 yr survey. The DC2 sky survey has multiple purposes. First, the LSST DESC working groups can use the data set to develop a range of DESC analysis pipelines to prepare for the advent of actual data. Second, it serves as a realistic test bed for the image processing software under development for LSST by the Rubin Observatory. In particular, simulated data provide a controlled way to investigate certain image-level systematic effects. Finally, the DC2 sky survey enables the exploration of new scientific ideas in both static and time domain cosmology.

79 ASTRONOMY AND ASTROPHYSICS↗

RTN-055: Study of the Linearity of the CCDs of the Vera C. Rubin Observatory

We show our exploration of sets of PTC data for different detectors of the LSSTCam, and inspect how it deviates from polynomial and exponential fits. We present a tutorial on how to connect to the Rubin Science Platform and access the notebooks and other project files. Then we present the approach taken to work with the LSST Science Pipeline's linearizer algorithm and the results obtained by varying the parameters involved in the different fits that can be used.

79 ASTRONOMY AND ASTROPHYSICS↗

RTN-056: Study of the Photon Transfer Curve in the CCD detectors of the Vera C. Rubin Observatory

The RECA internship program provides Colombian students with an opportunity to enhance their research skills in Astronomy, Astrophysics, and Cosmology. During this three-month program, our main objective was to study the Photon Transfer Curves (PTC) of the Vera C. Rubin Observatory, specifically the gain, and to compare it with the gain obtained through pairs of flats. Overall, the study of PTCs is crucial in understanding the performance of detectors and instruments used in Astronomy. The Vera C. Rubin Observatory is an important facility that will enable researchers to carry out a wide range of studies in this field, making it essential to investigate its gain performance. We used run 13144 to construct the PTCs and 13186 to analyze the crosstalk. We employed the LSST Science Pipelines (also known as the DM stack), a software under development for this observatory, which performs all the necessary reductions for the construction of the PTCs. We also used simulations to replicate the observed effects. Initially, we found a 5% difference between the gain calculated by PTC and pairs of flats for a flow range between 5000 and 10000 ADU. Simulations showed that this difference was due to the handling of statistics and the assumption that the distribution following the Lupton equation is Gaussian. We found an error interval for this flow region based on the vendor, with (1.8 ± 0.7, 4.1 ± 0.9) % for E2V and (0.85 ± 0.7, 2.2 ± 0.9) % for ITL. From the PTC, we also obtained the average Full Well Capacity of LSSTCam as 130000 ± 10000$ electrons. We identified a list of segments where we found differences with the results obtained by SLAC National Acceleration Laboratory in PTC parameters, low saturation level, or other defects. We detected and corrected the effect of statistics in the gain calculation using pairs of flats and proposed a code change, which was implemented in the pipeline software. We do not recommend correcting for crosstalk as it does not significantly affect the parameters and does not change the shape of the PTC. However, the opposite is true for the nonlinearity correction.

79 ASTRONOMY AND ASTROPHYSICS↗

SITCOMTN-148: LSST Camera Electro-Optical Test (Run 7) Results

This note collects results from the LSST Camera electro-optical testing prior to installation on the TMA. We describe the focal plane characterization, optimization, and the resulting default settings. Results from eo-pipe are shown for standard runs such as B-protocols, Dense and SuperDense PTCs, gain stability, OpSim runs of Darks, and Darks with variable delays. We also describe features such as e2v Persistence, ITL phosphorescence in coffee stains, remnant charge near Serial register following saturated images, vampire pixels, ITL dips, and other sensor features.

79 ASTRONOMY AND ASTROPHYSICS↗

DESC DC2 Data Release Note

In preparation for cosmological analyses of the Vera C. Rubin Observatory Legacy Survey of Space and Time (LSST), the LSST Dark Energy Science Collaboration (LSST DESC) has created a 300 deg$^2$ simulated survey as part of an effort called Data Challenge 2 (DC2). The DC2 simulated sky survey, in six optical bands with observations following a reference LSST observing cadence, was processed with the LSST Science Pipelines (19.0.0). In this Note, we describe the public data release of the resulting object catalogs for the coadded images of five years of simulated observations along with associated truth catalogs. We include a brief description of the major features of the available data sets. To enable convenient access to the data products, we have developed a web portal connected to Globus data services. We describe how to access the data and provide example Jupyter Notebooks in Python to aid first interactions with the data. We welcome feedback and questions about the data release via a GitHub repository.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Health Assessment and Performance Monitoring of Large Machine Diagnostics

Diagnostic machines are a crucial component of the Stockpile Stewardship Program for data collection, toward the ultimate goal of improving our understanding of nuclear physics. These systems consist of interactions between many complex components, and require regular maintenance for acceptable performance. The Cygnus X-ray diagnostic located at the Nevada National Security Site's U1a underground facility which provides radiographic data for subcritical experiments, is a prime example of these systems. Component degradation and failures within Cygnus can result in system downtime and data loss, affecting schedules and increasing experiment costs. To evade such failures, years worth of data on machine performance has been collected on the two Cygnus axes in the form of voltage and current measurements of Cygnus' various components. Using these as input, we have developed machine learning techniques for assessing the health of Cygnus, with the ultimate goal of predicting declining performance and machine failure.

97 MATHEMATICS AND COMPUTING↗