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Black hole horizon edge partition functions

We extend a formula for 1-loop black hole determinants by Denef, Hartnoll, and Sachdev (DHS) to spinning fields on any (d + 1)-dimensional static spherically symmetric black hole. By carefully analyzing the regularity condition imposed on the Euclidean eigenfunctions, we reveal an unambiguous bulk-edge split in the 1-loop Euclidean partition function for tensor fields of arbitrary integer spin: the bulk part captures the “renormalized” thermal canonical partition function recently discussed in [1]; the edge part is related to quasinormal modes (QNMs) that fail to analytically continue to a subset of Euclidean modes with enhanced fall-offs near the origin. Since the edge part takes the form of a path integral on S d–1 , this suggests that these are associated with degrees of freedom living on the bifurcation surface in the Lorentzian two-sided black hole geometry. For massive higher spin on static BTZ and massive vector on Nariai black holes, we find that the edge partition function is related to the QNMs with lowest overtone numbers.

79 ASTRONOMY AND ASTROPHYSICS↗

Measurement accuracy and spatial resolution of a distributed temperature sensor based on a two-pulse differential coherent reflectometer

We present a model and numerical simulation of a distributed temperature sensor based on a two-pulse differential coherent optical time-domain reflectometer (COTDR). The differential phase measured using a phase-sensitive Rayleigh reflectometer is shown to have a regular component, which is a linear function of temperature, and a random component, which is related to a random distribution of scattering centres in the fibre and restricts the accuracy of measurements of variations in temperature. Measurement accuracy can be improved by reducing the relative contribution of the random component via a decrease in pulse duration and/or an increase in the time delay between pulses. The spatial resolution of a differential two-pulse phase-sensitive reflectometer is shown to be determined by the time delay between pulses and to vary little with pulse duration. At a typical pulse duration (200 ns) and delay time (300 ns), the accuracy in measurements of variations in temperature in the 0.1-K range is 2 % and the spatial resolution is about 30 m. (fibre-optic sensors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

EUNIS Underflight Calibrations of CDS, EIT, TRACE, EIS, and EUVI

The Extreme-Ultraviolet Normal-Incidence Spectrograph (EUNIS) is a sounding rocket instrument that obtains imaged high-resolution solar spectra. It has now had two successful flights, on 2006 April 12 and 2007 November 16, providing data to support underflight calibrations for a number of orbiting solar experiments on both occasions. A regular part of each campaign is the end-to-end radiometric calibration of the rocket payload carried out at RAL in the UK, using the same facility that provided pre-flight CDS and EIS calibrations. The measurements, traceable to primary radiometric standards, can establish the absolute EUNIS response within a relative uncertainty of 10% over its full longwave bandpass of 300-370A. During each EUNIS flight, coordinated observations are made of overlapping solar locations by all participating space experiments, and identified by subsequent image co-registrations, allowing the EUNIS calibrations to be applied to these other instruments as well. The calibration transfer is straightforward for wavelengths within the EUNIS LW bandpass, and is extended to other wavelengths by means of a series of 'insensitive' line-ratios, with one line of each pair in the calibrated band and the other in the transfer band. In this way, the EUNIS-06 flight is able to update the radiometric calibrations of CDS NISl (plus 2nd order NIS2 near 2x304A), all four channels of EIT, and the three EUV channels of TRACE. The EUNIS-07 flight will further update those missions, as well as both channels of Hinode/EIT and all four channels of STEREO/SECCHI/EUVI. Future EUNIS flights have been proposed that will continue this underflight calibration service. EUNIS is supported by the NASA Heliophysics Division through its Low Cost Access to Space Program in Solar and Heliospheric Physics.

Thomas, Roger J.↗

Li x (C 5 H 5 N) y Fe 2– z Se 2 : A Defect-Resilient Expanded-Lattice High-Temperature Superconductor

Two-dimensional iron chalcogenide intercalates display a remarkable correlation of the interlayer spacing with enhancement of the superconducting critical temperature (T c ). In this work, synchrotron X-ray absorption (XAS; at the Fe and Se K-edges) and emission (XES; at the Fe Κβ) spectroscopies allow one to discuss how the important rise of T c (~44 K) in the molecule-intercalated Li x (C 5 H 5 N) y Fe 2-z Se 2 relates to the electronic and local structural changes felt by the inorganic host upon doping (x). XES shows that widely separated layers of edge-sharing FeSe 4 tetrahedra carry low-spin moieties, with a local Fe magnetic moment slightly reduced compared to the parent β-Fe 2-z Se 2 . Pre-edge XAS expresses the progressively reduced mixing of metal 3d-4p states upon lithiation. Doping-mediated local lattice modifications, probed by conventional T c optimization measures (cf. the anion height and FeSe 4 tetrahedra regularity), become less relevant when layers are spaced far away. On the basis of extended X-ray absorption fine structure, such distortions are compensated by a softer Fe network that relates to Fe-site vacancies, alleviating electron-lattice correlations and superconductivity. Density functional theory (DFT) guided modification of the isolated Fe 2-z Se 2 (z, vacant sites) planes, resembling the host layers, identify that Fe-site deficiency occurs at low energy cost, giving rise to stretched Fe sheets, in accordance with experiments. Here, the robust high-T c in Li x (C 5 H 5 N) y Fe 2-z Se 2 , arises from the interplay of electron-donating spacers and the iron selenide layer's tolerance to defect chemistry, a tool to favorably tune its Fermi surface properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

ORNL_AISD_NiNb

This dataset describes the nickel-niobium solid solution binary alloy, where the two constituent elements nickel (Ni) and niobium (Nb) are randomly placed on an underlying crystal lattice. This dataset for nickel-niobium (Ni-Nb) alloys available includes the formation energy and bulk modulus for each crystal structure. Each atomic sample has a disordered phase which is obtained starting from an initial regular crystal structure of type body-centered cubic (BCC), face-centered cubic (FCC), or hexagonal compact packed (HCP). The geometry optimization ensures that all the alloy samples reached the equilibrium with negative formation energy. We perform geometry optimizations using the LAMMPS simulation package [1], a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. We utilized the embedded atom model (EAM) potential for Ni and Nb developed in a previous study [2]. The potential could describe behaviors of the liquid and solid phases of Ni-Nb alloy. The structural factors and angular distributions of three atoms are well-matched with X-ray and ab initio-based molecular dynamics data. We prepared the three different crystals with different initial lattice parameters (3.52 Ã… for FCC, 3.32 Ã… for BCC, and 3.5 Ã… for HCP). We performed energy minimization in two steps. Firstly, we minimized the structures with an isotropic unit cell to minimize the side effects from our arbitrary lattice parameters for all other compositions. Then, we applied geometry optimization with a triclinic (non-orthogonal) unit cell to fully minimize the stress components to calculate the elastic constants. In this procedure, we chose 10,000 as the maximum number of allowable steps aimed at obtaining fully relaxed atomic geometries. The dataset consists of three sets of crystal structures. The first set contains 46,086 irregular crystal structures, each of them with 54 atoms, obtained through optimization starting from a regular BCC crystal structure. The second set contains 24,543 irregular crystal structures, each of them with 32 atoms, obtained through optimization starting from a regular FCC crystal structure. The third set contains 39,303 irregular crystal structures, each of them with 48 atoms, obtained through optimization starting from a regular HCP crystal structure. The atomic configurations within each set span the possible compositional range. The three sets have been unified in a global dataset, which is extremely heterogeneous in terms of crystal structures, lattice volumes, and atomic configurations. Organization of files inside the dataset: the dataset contains three subdirectories called • BCC_opt • FCC_opt • HCP_opt based on the type of initial regular structure used to start the geometry optimization. Inside each of these folders, every atomic structure is identified by a string “A_B_Câ€, where A denotes the number of Nb in the system, B denotes index of structure with a given Nb number, and C denotes the total number of structures generated with a given Nb number. For each optimized crystal structure identified by the unique string of characters “A_B_Câ€, three files are provided: • A_B_C_opt.xyz: The optimized geometries in xyz format • A_B_C_opt.cfg: The optimized geometries in cfg format. It includes cell information and atomic energy, and forces calculated from LAMMPS. • A_B_C.elastic: Raw data of 21 elastic constants from LAMMPS output. • A_B_C.bulk: Calculated upper and lower bounds of bulk modulus and averaged one based on Voigt-Reuss-Hill approach from *.elastic. References: [1] A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, and S. J. Plimpton. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comp. Phys. Comm., 271:108171, 2022. [2] Y Zhang, R Ashcraft, MI Mendelev, CZ Wang, and KF Kelton. Experimental and molecular dynamics simulation study of structure of liquid and amorphous ni62nb38 alloy. The Journal of chemical physics, 145(20):204505, 2016.

36 MATERIALS SCIENCE↗

Tailoring Polymer Colloids Derived Porous Carbon Spheres Based on Specific Chemical Reactions

Porous carbon spheres derived from polymer colloids with regular geometry, monodispersed morphology, well-controlled contents and structures play important roles in many areas of application, such as energy storage/conversion, gas adsorption/separation, catalysis, and chemo-photothermal therapy. Suitable polymerization reaction and synthetic strategy are both critical for the obtainment of stable polymer colloids as carbon precursors. Basic polymerization reactions are the cornerstones of synthetic strategies, which directly provides the direct molecular-based design of functionalized polymer/ carbon spheres. Thus, this progress report mainly focuses on the summary of suitable polymerization reactions for colloidal polymer derived porous carbon spheres. Recent advances in the synthetic strategies and applications are also discussed, including their corresponding polymerization reactions. Finally, the perspectives for the development of polymer derived porous carbon spheres are provided based on the controlled synthesis of polymer colloids and optimization over the carbonization process to achieve highly functionalized carbon spheres for practical applications.

36 MATERIALS SCIENCE↗

Spectrum of end of the world branes in holographic BCFTs

We study overlaps between two regularized boundary states in conformal field theories. Regularized boundary states are dual to end of the world branes in an AdS black hole via the AdS/BCFT. Thus they can be regarded as microstates of a single sided black hole. Owing to the open-closed duality, such an overlap between two different regularized boundary states is exponentially suppressed as $\langle$ψ a |ψ b $\rangle$~e -O (h$^{(min)}_{ab}$) , where h$^{(min)}_{ab}$ is the lowest energy of open strings which connect two different boundaries a and b. Our gravity dual analysis leads to h$^{(min)}_{ab}$ = c/24 for a pure AdS 3 gravity. This shows that a holographic boundary state is a random vector among all left-right symmetric states, whose number is given by a square root of the number of all black hole microstates. We also perform a similar computation in higher dimensions, and find that h$^{(min)}_{ab}$ depends on the tensions of the branes. In our analysis of holographic boundary states, the off diagonal elements of the inner products can be computed directly from on-shell gravity actions, as opposed to earlier calculations of inner products of microstates in two dimensional gravity.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Global climate mode resonance due to rapidly intensifying El Niño-Southern Oscillation

The El Niño-Southern Oscillation (ENSO) influences climate variability globally, encompassing various other modes of variability, and thus represents a key predictable climate signal on seasonal timescales. Yet, its response to greenhouse warming remains uncertain, with models projecting a range of outcomes. Here, we demonstrate that in response to warming, a state-of-the-art high-resolution climate model simulates a rapid transition from a moderate-amplitude irregular regime, as observed in the current climate, to a highly regular oscillation with intensifying amplitude. This behaviour can be attributed to increasing air-sea feedbacks, which approach criticality in the second half of this century, and growing atmospheric noise. As ENSO intensifies in this model, it synchronizes with other prominent climate modes, such as the North Atlantic Oscillation and the Indian Ocean Dipole, thereby imprinting its regular, predictable variability on them. If realized, this global climate mode resonance would have wide-ranging whiplash impacts on regional hydroclimates.

Atmospheric dynamics↗

The granulite suite: Impact melts and metamorphic breccias of the early lunar crust

The granulite suite consists of two major types of rocks. One is coarse-grained and poikilitic with many euhedral crystals of olivine and plagioclase. These characteristics indicate crystallization from a melt; the poikilitic granulites are impact melt breccias. The other group is finer-grained and granoblastic, with numerous triple junctions; the granoblastic granulites are metamorphic rocks. Compositional groups identified by Lindstrom and Lindstrom contain both textural types. Two pyroxene thermometry indicates that both groups equilibrated at 1000 to 1150 C. Calculations suggest that the granoblastic group, which has an average grain size of about 80 microns, was annealed for less than 6 x 10 exp 4 y at 1000 C, and for less than 2500 y at 1150 C. Similar equilibration temperatures suggest that both groups were physically associated after impact events produced the poikilitic melts. Granulitic impactites hold important information about the pre-Nectarian bombardment history of the Moon, and the composition and thermal evolution of the early lunar crust. Granulitic impactites are widely considered to be an important rock type in the lunar crust, but how they formed is poorly understood. Metal compositions and elevated concentrations of meteoritic siderophile elements suggest that most lunar granulites are impact breccias. Their occurrence as clasts in approximately 3.9 Ga breccias, and Ar-(40-39) ages greater than or = 4.2 Ga for some granulites show that they represent a component of the lunar crust which formed prior to the Nectarian cataclysm. Petrographic characteristics of lunar granulites indicate at least two endmember textural variants which apparently formed in fundamentally different ways. One type has granoblastic textures consisting of equant, polygonal to rounded grains, and abundant triple junctions with small dispersions around 120 degrees indicating a close approach to textural equilibrium. As suggested by many authors, granoblastic granulites probably formed by subsolidus annealing and recrystallization of fragmental or glassy protoliths. Examples of this type include 15418, 78155, and 79215. The other textural type consists of poikilitic to poikiloblastic rocks with euhedral to subhedral plagioclase and olivine enclosed by interstitial pyroxene. In some cases, the texture resembles that of an orthocumulate. Examples of this type include 60035, 67955, and 77017. Rounding of grain edges is common in poikilitic granulites, but the regular crystal shapes and widely dispersed dihedral angles show they are far from textural equilibrium. The textures of poikilitic granulites are more consistent with the formation of these rocks by crystallization from a melt than by subsolidus metamorphism. A few samples have been recognized with textural characteristics transitional between those of the granoblastic and poikiloblastic endmembers (e.g., 72559, 78527). Pyroxene compositions taken from the literature and determined for this study by electron microprobe were used to calculate equilibration temperatures. The Kretz Ca transfer (solvus) thermometer and the Lindsley and Anderson graphical method both give similar temperatures, which range from approximately 1000 to 1150 C. There is no apparent temperature difference between granoblastic and poikilitic varieties, but there is a hint in these data that the more ferroan varieties equilibrated to lower temperatures. Additional studies are in progress to test this possibility.

Cushing, J. A.↗

Renormalization of states and quasiparticles in many-body downfolding

We explore the principles of many-body Hamiltonian complexity reduction via downfolding on an effective low-dimensional representation. We show that the renormalization factor provides a unique measure of the quality of the compression as it directly represents the projection between the approximate stationary state of the many-body Hamiltonian and the full many-body wavefunction. Hence, the renormalization factor is a measure of fidelity between the effective (reduced-rank) description and the full many-body treatment for arbitrary (i.e., ground and excited) states. When the entire problem is mapped on a system of interacting quasiparticles [Romanova et al., npj Comput. Mater. 9, 126 (2023)], the effective Hamiltonians can faithfully reproduce the physics only when a clear energy scale separation exists between the subsystems and their environment. We also demonstrate that it is necessary to include quasiparticle renormalization at distinct energy scales, capturing the distinct interaction between subsystems and their surrounding environments. Numerical results from simple, exactly solvable models highlight the limitations and strengths of this approach, particularly for ground and low-lying excited states. This work lays the groundwork for applying dynamical downfolding techniques to problems concerned with (quantum) interfaces.

Green-functions technique↗

Detector Materials Scoping Study: Research and Development Recommendations

Radiation detection materials have a unique role in many nuclear security missions. The variety of different applications requires the use of different materials whose characteristics are determined by the specific application requirements. While baseline capabilities have been established to use radiation detection in these applications, the potential to greatly advance those capabilities still exists through the development of superior radiation detection materials and/or the development of new materials that enable new technologies to be implemented more effectively. In 2024 the Defense Nuclear Nonproliferation Research and Development (DNN R&D) Near Field Detection Portfolio charged a detector materials scoping study, composed of a group of radiation-detection materials subject matter experts, to produce a community-wide consensus view of the current state of radiation materials research and to set recommendations for expanded investment over a ten-year time frame. This scoping study sought to understand and document the landscape of how radiation detection materials are used, what characteristics drive the selection of various materials, and what developments are needed to drive the state of the art. To respond to this charge, the scoping study created three working groups, each focusing on a different topical area in radiation detection materials research - Semiconductor Materials, Inorganic Scintillators and Organic Scintillators - with the task to identify the current state of the art in materials research and to provide mission-relevant research and development recommendations. Each working group was chaired by two members of the project team with widely recognized expertise in the field. Solicitations were sent out to experts at the DOE national laboratories, industry, academia and federal government agencies to participate in these working groups. The working groups met at regular intervals throughout 2024 and early 2025, each delivering a technical roadmap designed to enable the pursuit of R&D more intensely on high-impact materials challenges and detector solutions that are deemed as the greatest strategic value to DNN R&D and its stakeholders. The roadmap is also intended to help communicate recommended programmatic priorities within DNN R&D and across the nonproliferation and research communities.

36 MATERIALS SCIENCE↗

EUNIS Underflight Calibrations of CDS, EIT, TRACE, EIS, and EUVI

The Extreme-Ultraviolet Normal-Incidence Spectrograph (EUNIS) is a sounding rocket instrument that obtains imaged high-resolution solar spectra. It has now had two successful flights, on 2006 April 12 and 2007 November 16, providing data to support underflight calibrations for a number of orbiting solar experiments on both occasions. A regular part of each campaign is the end-to-end radiometric calibration of the rocket payload carried out at RAL in the UK, using the same facility that provided pre-flight CDS and EIS calibrations. The measurements, traceable to primary radiometric standards, can establish the absolute EUNIS response within a total uncertainty of 10% over its full longwave bandpass of 300-370A. During each EUNIS flight, coordinated observations are made of overlapping solar locations by all participating space experiments, and identified by subsequent image co-registrations, allowing the EUNIS calibrations to be applied to these other instruments as well. The calibration transfer is straightforward for wavelengths within the EUNIS LW bandpass, and is extended to other wavelengths by means of a series of temperature- and density-insensitive line-ratios, with one line of each pair in the calibrated band and the other in the transfer band. In this way, the EUNIS-06 flight is able to update the radiometric calibrations of CDS NISl (and 2nd-order NIS2 near 2x304A), all four channels of EIT, and the three EUV channels of TRACE. The EUNIS-07 flight will further update those missions, as well as both channels of Hinode/EIS and all four channels of STEREO/SECCHI/EUVI. Future EUNIS flights have been proposed that will continue this underflight calibration service. EUNIS is supported by the NASA Heliophysics Division through its Low Cost Access to Space Program in Solar and Heliospheric Physics.

Thomas, Roger J.↗

Venturing into Unexplored Phase Space: Synthesis, Structure, and Properties of MgCo 3 B 2 Featuring a Rumpled Kagomé Network

MgCo 3 B 2 , a novel ternary boride in a previously unexplored phase space, was synthesized using the hydride route. In situ powder X-ray diffraction and DFT calculations aided in the discovery of this compound, whose structure was then determined by single-crystal X-ray diffraction. Like the closely related CeCo 3 B 2 , MgCo 3 B 2 crystallizes in centrosymmetric space group P6/mmm (a = 4.883(2) Å, c = 2.926(2) Å at 210 K, Z = 1). Unlike CeCo 3 B 2 , however, it adopts a disordered structure that features a rumpled Kagomé network of Co atoms, and Mg atoms fill the channels of a Co–B framework. Although the structural disorder leads to motifs that are similar to those observed in MgNi 3 B 2 and other related ternary borides, no evidence of an ordered superstructure was found by single-crystal X-ray diffraction or high-resolution powder X-ray diffraction. In the case of CeCo 3 B 2 , boron atoms occupy the center of regular Co 6 trigonal prisms; in MgCo 3 B 2 , boron atoms are shifted from the center of the prism to form B–B dimers with roughly the same length as those found in MgNi 3 B 2 . Magnetic susceptibility data exhibit an unusual temperature dependence that cannot be convincingly modeled by the modified Curie–Weiss equation, consistent with DFT calculations predicting a nonmagnetic ground state. Intrinsic susceptibility at 300 K is 1.42 × 10 –3 emu/mol Oe, which is comparable to that of paramagnetic YCo 3 B 2 and CeCo 3 B 2 with a similar structure and composition. Here, this study showcases the efficacy of combining several methodologies to discover new solids in unexplored phase spaces. This approach includes in situ PXRD data to monitor reactions of precursors upon heating, a diffusion-enhanced synthesis method, and DFT assessment of compound stability.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hydroxyls on CeO 2 Support Promoting CuO/CeO 2 Catalyst for Efficient CO Oxidation and NO Reduction by CO

Transition metal catalysts, such as copper oxide, are more attractive alternatives to noble metal catalysts for emission control due to their higher abundance, lower cost, and excellent catalytic activity. Here, in this study, we report the preparation and application of a novel CuO/CeO 2 catalyst using a hydroxyl-rich Ce(OH) x support for CO oxidation and NO reduction by CO. Compared to the catalyst prepared from a regular CeO 2 support, the new CuO/CeO 2 catalyst prepared from the OH-rich Ce(OH) x (CuO/CeO 2 –OH) showed significantly higher catalytic activity under different testing conditions. The effect of OH species in the CeO 2 support on the catalytic performance and physicochemical properties of the CuO/CeO 2 catalyst was characterized in detail. It is demonstrated that the abundant OH species enhanced the CuO x dispersion on CeO 2 , increased the CuO x –CeO 2 interfaces and surface defects, promoted the oxygen activation and mobility, and boosted the NO adsorption and dissociation on CuO/CeO 2 –OH, thus contributing to its superior catalytic activity for both CO oxidation and NO reduction by CO. These results suggest that the OH-rich Ce(OH) x is a superior support for the preparation of highly efficient metal catalysts for different applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

An automated approach to the alignment of compound refractive lenses

Compound refractive lenses (CRLs) are established X-ray focusing optics, and are used to focus the beam or image the sample in many beamlines at X-ray facilities. While CRLs are quite established, the stack of single lens elements affords a very small numerical aperture because of the thick lens profile, making them far more difficult to align than classical optical lenses that obey the thin-lens approximation. This means that the alignment must be very precise and is highly sensitive to changes to the incident beam, often requiring regular readjustments. Some groups circumvent the full realignment procedure by using engineering controls ( e.g. mounting optics) that sacrifice some of the beam's focusing precision, i.e. spot size, or resolution. While these choices minimize setup time, there are clear disadvantages. This work presents a new automated approach to align CRLs using a simple alignment apparatus that is easy to adapt and install at different types of X-ray experiments or facilities. This approach builds on recent CRL modeling efforts, using an approach based on the Stochastic Nelder–Mead (SNM) simplex method. This method is outlined and its efficacy is demonstrated with numerical simulation that is tested in real experiments conducted at the Advanced Photon Source to confirm its performance with a synchrotron beam. This work provides an opportunity to automate key instrumentation at X-ray facilities.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Terry Turbopump Expanded Operating Band Modeling and Simulation Efforts in Fiscal Year 2021 Extended Period of Performance (Final Report)

This report documents the progress made under the Terry Turbine Expanded Operating Band (TTEXOB) program's modeling and simulation (MODSIM) initiative at Sandia National Laboratories (SNL ). It describes the US Federal Fiscal Year 2021 (FY21) extended period-of-performance MODSIM work completed since the closure of FY20 with due reference to the Texas A&M University (TAMU) hybrid milestone 5/6 experimental program. This work, which falls under Milestone 7 of the program, provides a counterpart to the various experiments. The overall TTEXOB program and its milestone-based approach are described in the program's Summary Plan. Details of the individual milestone test plans can be found in the corresponding detailed test plan, e.g. the Milestone 3 and 4 Detailed Test Plan. SNL MODISM is conducted alongside experiments performed at TAMU, and SNL technical staff regularly consults with TAMU on the experimental program. In FY21, MELCOR code models and capabilities were exercised in two different contexts: experimental comparisons to the TAMU ZS-1 and GS-2, and stand-alone analyses of a station black-out (SBO) scenario in a generic boiling water reactor (BWR). Code to experiment comparisons met with fair success when turbine losses were well characterized as for the ZS-1 turbine. Both deterministic and Bayesian calibration processes were used to find a recommended turbine torque multiplier for ZS-1 type turbines. This process could be repeated for GS-2 type turbines if GS-2 losses were better understood. Stand-alone generic BWR SBO calculations revealed that three different modes of self-regulating turbopump behavior may be observed depending on certain modeling parameters and choices having to do with turbine nozzles. Aspects of this predicted behavior may have been observed in TAMU GS-2 experiments.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Trace Elemental Abundances in Calcium-Aluminum-Rich Inclusions in CV Chondrites

Introduction: Calcium-aluminum-rich inclusions (CAIs), are the first formed solids that define the age of the Solar System [1,2]. CAIs are thought to have condensed from nebular gas [3,4] within the first <1 Ma of Solar System formation [5,6]. CAIs have experienced numerous early Solar System processes including condensation, evaporation, melting, recrystallization, and aqueous alteration [e.g., 7]. The chemical, mineralogical, and textural diversity among CAIs results from a range of chemical and physical processes recorded during nebular and parent body epoch. This study aims to explore the mineralogical, textural, and chemical compositions of CAIs including the trace elemental abundances in CAI phases to determine the early Solar System processes recorded in them. Samples and Analytical Methods: We analyzed one CAI each from CV3 chondrites Northwest Africa (NWA) 5508 designated as ‘Saguaro’, and Northwest Africa (NWA) 12772 designated as ‘Hoopoe’. Back-scatter electron (BSE) images were collected using a Phenom XL scanning electron microscope (SEM) at the Lunar and Planetary Institute (LPI) and the JEOL JXA-8530F electron probe microanalyzer (EPMA) at Johnson Space Center (JSC)-NASA. Additionally, energy dispersive X-ray spectrometry (EDS) elemental maps of select areas for these samples were collected using a 15.0kV beam energy and a 40µA emission current. Using the EPMA, wavelength-dispersive X-ray spectroscopy (WDS) quantitative data were collected. In-situ trace element measurements for both CAIs were determined at JSC-NASA using a Photon Machines 193nm laser ablation system and a Thermo-Scientific Element-XR inductively coupled plasma mass spectrometer (ICP-MS). Analyses consisted of 30s ablations at 10Hz, spot sizes of 20-25µm, and a fluence of 6.0 J/cm2 for anorthite and melilite, and a 3.5 J/cm2 fluence for all other phases. NIST612 was used to correct for instrument drift, while BHVO-2g was used as a primary calibration standard. BCR-2g and in-house mineral standards were regularly measured as unknowns to ensure accuracy. Results: Saguaro is a coarse-grained CAI, ~11 x 6 mm in dimensions. Saguaro contains spinel, Al-rich pyroxene, anorthite, Mg-rich melilite, and minor perovskite in its interior and is therefore classified as a Type B CAI. Individual melilite grains shows normal compositional zoning with an Ak content ranging from ~24 to 54 with no apparent trend from the core to the edge of the CAI. The spinel appears euhedral and occurs both as clusters and as spinel palisades [8]. Two rim sequences surround most of the sample: the inner rim being a Wark-Lovering (WL) rim (~10-35 µm) containing pyroxene, spinel, and melilite (or anorthite), and the outer rim is a finer-grained, thicker (~100 µm), accretionary rim (Fig. 1). The mineral phases in Saguaro record an overall flat REE pattern with an average negative Eu anomaly in pyroxene, and an average positive Eu anomaly in anorthite and melilite respectively. Anorthite, melilite, and pyroxene have a minor depletion in Tm (Fig. 2). The Hoopoe CAI is a compact, coarse-grained ~6 × 4 mm in size. The major mineralogy includes hibonite, spinel, melilite, anorthite, and perovskite. Therefore, it is classified as a compact transitional type A and B. (?)zoning was observed in some hibonites. Individual melilite grains show both reverse and normal zoning, where the Ak content ranges from ~6- to 28. Melilite shows two distinct textures. One texture consisted of smooth melilite that appeared homogenous, while the second appeared to consist of many fine fractures. The spinel also often appears clustered. The WL-rim sequence surrounding Hoopoe is ~25 µm thick and composed of spinel, perovskite, hibonite, and melilite/anorthite. It is then partially surrounded by an outer accretionary rim (~75µm). Like before, refractory metal nuggets appeared concentrated near the WL rims. Other metal assemblages rich in Fe and Ni were also observed. All major mineral phases in Hoopoe display relatively flat REE patterns, except for varying Eu and Tm between phases (Fig. 2). There is a prominent negative Eu anomaly in perovskite and an average positive Eu anomaly in spinel, anorthite, and hibonite respectively (Fig. 2, 3). The mixed phases along the rim of the CAI also display a negative Eu anomaly, and all phases the CAI were depleted in Pb. Discussion: The CV3 CAIs analyzed in this study were classified based on their mineralogy and textures into Type A versus Type B CAIs [10]. Hibonite appears to be pseudomorphically replacing the spinel, (i.e., is hibonite in composition, but appears in the shape of spinel). Spinel palisades. The presence of spinel palisades present in Saguaro are consistent with the melting and recrystallization experienced by this CAI. Trace elemental analyses. Saguaro and Hoopoe display similar trace element patterns to each other, with both appearing generally flat, with anomalies in Eu, and Tm. Melilite and anorthite display positive Eu anomalies in both CAIs, in addition to the hibonite in Hoopoe (Fig. 2). The phases that are depleted in Eu are pyroxene and perovskite in both Saguaro and Hoopoe, respectively (Fig. 3). Given that Eu is volatile in reducing environments [11], this could possibly indicate reducing conditions at the time anorthite and melilite crystallized, with the gas they formed from containing Eu. As these CAIs continued to form, this gas as a result would become depleted in Eu. This also could be supported by the propensity of anorthite and melilite to take up Eu from its surroundings and incorporate it into their structure [12]. In addition, analyzing the assemblage of the phases in the Saguaro, melilite and anorthite (Eu enriched) often surround the pyroxene (Eu depleted) as they are crystallized. This intergrowth of phases and the proximity of the phases would support that the Eu is being incorporated into some phases, preventing it from incorporating into other. Trace elemental analyses of the CAI rims will be evaluated in more detail, as they are complicated by the transient signal being composed of a mixture of mineral phases. Broadly, however, the patterns in the rims of both CAIs are comparable to each other, and for Hoopoe, to the mixed phase patterns in the core (Fig. 3). Other studies have found that CAI rims can be depleted in Ce and Yb [13], however we did not observe these anomalies in the two CAIs discussed here. Given their similarity, the trace elemental analyses of the mixed interior (i.e. core) and rim phases could be interpreted as forming from similar, if not the same, reservoirs. The REE abundance between the rim and core of Hoopoe are also similar, indicating they may have formed from a gas of the same or similar composition. Acknowledgments: We thank the ASU Center for Meteorite Studies for loaning the samples used in this work and Tabb Prissel for his assistance with the analysis. Mouti Al-Hashimi thanks Sam Crossley and Cyrena Goodrich for their help with the LPI SEM training. This work was supported by the LPI Summer Intern Program in Planetary Science and the LPI Cooperative Agreement. References: [1] Connelly J.N. (2012) Science, 338, 651-655. [2] MacPherson G. J. (2014) Treatise on Geochem., 2, 139-179. [3] Grossman L. (1972) GCA, 36, 597-619. [4] Ebel, D.S. (2006) Meteorites and the Early Solar System II (D. S. Lauretta & H. Y. McSween, Eds.) 253-277. [5] MacPherson G. J. (2012) Earth Planet. Sci. Lett., 331-332, 43-54. [6] MacPherson G.J. (2017) GCA, 201, 65-82. [7] Krot A.N. (1995) Meteoritics & Planet. Sci., 30, 748-775. [8] Wark and Lovering (1982) GCA, 46, 2595-2607. [9] Palme H. and Jones A. (2003) Treatise on Geochemistry (H. D. Holland and K. K. Turekian Eds.), 1, 41-61. [10] Grossman L. (1980) Ann. Rev. Earth Planet. Sci., 8, 559-608. [11] Floss C. et al. (1996) GCA, 60, 1975-1997. [12] Mason B. and Martin P. M. (1974) Earth Planet. Sci. Lett., 22, 141-144. [13] Wark B. and Boynton W. V. (2001) Meteoritics & Planet. Sci., 36, 1135-1166.

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Inducing Ferrimagnetic Exchange in 1D-FeSe 2 Chains Using Heteroleptic Amine Complexes: [Fe(en)(tren)][FeSe 2 ] 2

[Fe(en)(tren)][FeSe 2 ] 2 (en = ethylenediamine, C 2 H 8 N 2 , tren = tris(2-aminoethyl)amine, C 6 H 18 N 4 ) has been synthesized by a mixed-ligand solvothermal method. Its crystal structure contains heteroleptic [Fe(en)(tren)] 2+ complexes with distorted octahedral coordination, incorporated between 1D-FeSe 2 chains composed of edge–sharing FeSe 4 tetrahedra. The twisted octahedral coordination environment of the Fe–amine complex leads to partial dimerization of Fe–Fe distances in the FeSe 2 chains so that the FeSe 4 polyhedra deviate strongly from the regular tetrahedral geometry. 57 Fe Mössbauer spectroscopy reveals oxidation states of +3 for the Fe chain atoms and +2 for the Fe complex atoms. The close proximity of Fe atoms in the chains promotes ferromagnetic nearest neighbor interactions, as indicated by a positive Weiss constant, θ = +53.8(6) K, derived from the Curie–Weiss fitting. Magnetometry and heat capacity reveal two consecutive magnetic transitions below 10 K. DFT calculations suggest that the ordering observed at 4 K is due to antiferromagnetic intrachain interactions in the 1D-FeSe 2 chains. The combination of two different ligands creates an asymmetric coordination environment that induces changes in the structure of the Fe–Se fragments. Finally, this synthetic strategy opens new ways to explore the effects of ligand field strength on the structure of both Fe-amine complexes and surrounding Fe–Se chains.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗