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At least 181 records · Page 10

An ICME Modeling Framework for Titanium/Tungsten-Carbide Metal Matrix Composites

This report describes a collaborative project to develop a validated, predictive model for the high temperature mechanical properties of a titanium-matrix, tungsten-carbide/cobalt-reinforced metal matrix composite. The modeling approach was to first develop a detailed, microstructural model linking the material structure and the interfacial debonding properties to the effective properties of the material. The project then completed a throughput simulation campaign to generate a large number of simulations for discrete microstructures and different debonding parameters. Finally, the project trained a fast, Gaussian process surrogate model against this simulation database to provide a quick model linking the material compositions, structure, and processing parameters to the resulting material properties. This model was validated against high temperature tensile test data on a few particular composite compositions. The tests validate the model predictions for ultimate tensile strength and uniform elongation/ductility, meaning the final surrogate model can now be used to tune the material composition and processing parameters to identify optimal composite compositions for particular applications.

36 MATERIALS SCIENCE↗

Task 2 INL Updated Test Matrix and Updated Milestones

Test plan for FY20 work on ASNF work. Current Status and Proposed Test Matrix: Corrosion testing has been delayed due to iron contamination of corroded samples – investigations as to the source of this is underway and plans for mitigation for the next round in place. Completed pristine Al1100 coupon irradiations under argon and nitrogen atmospheres of various relative humidities were undertaken and reported in December 2019. This work contributed to Milestone 2.6 and Milestone 2.8. The agreed total absorbed doses for this work were 250, 500, 750, and 1000 kGy. However, the new proposed work to be undertaken at SRNL includes total doses of 50 and 100 kGy. Additional total gamma doses will also include pre-corroded samples, so thorough comparisons can be made. Samples in helium head spaces will be prioritized.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

High-Temperature Neutron Diffraction Study of Vanadium and Vanadium–Niobium Null-Matrix Alloy for Spectrum Normalization

This study systematically evaluates a vanadium–niobium (V 94.1 Nb 5.9 ) null-matrix alloy as a reference material for neutron spectrum normalization and compares its performance with that of pure vanadium under identical experimental conditions. Neutron diffraction experiments are conducted on the VULCAN Engineering Materials Diffractometer at the Spallation Neutron Source, Oak Ridge National Laboratory, over a temperature range from room temperature to 1200 °C under vacuum. Pure vanadium exhibited distinct Bragg peaks across all temperatures, with its diffraction behavior influenced by both sample orientation and temperature. As the temperature increased, the diffraction peaks shifted to larger d-spacings and decreased in intensity, while spectral deviation near d ≈ 2.8 Å exceeded 10% at 1200 °C. In contrast, the V–Nb alloy produced a nearly featureless spectrum over the full d-spacing range, confirming near-complete cancellation of coherent scattering over the wide temperature range. Its spectra were insensitive to sample orientation, temperature, and microstructural evolution, with spectral deviation around d ≈ 2.8 Å exceeded 5% at 1200 °C. In conclusion, these results demonstrate that the V–Nb null-matrix alloy provides a thermally stable, efficient, and reliable normalization standard for time-of-flight diffractometers or other instrument where it is needed, enabling reduced data acquisition time and improved data quality in high-temperature neutron diffraction experiments.

Alloys↗

Controlling interactions between high-frequency phonons and single quantum systems using phononic crystals

The ability to control phonons in solids is key in many fields of quantum science, ranging from quantum information processing to sensing. Phonons often act as a source of noise and decoherence when solid-state quantum systems interact with the phonon bath of their host matrix. In this study, we demonstrate the ability to control the phononic local density of states of the host matrix using phononic crystals and measure its positive impact on single quantum systems. We design and fabricate diamond phononic crystals with features down to around 20 nm, resulting in a high-frequency complete phononic bandgap from 50 to 70 GHz. The engineered local density of states is probed using single silicon-vacancy colour centres embedded in the phononic crystals. We observe an 18-fold reduction in the phonon-induced orbital relaxation rate of the emitters compared to bulk, thereby demonstrating that the phononic crystal suppresses spontaneous single-phonon processes. Furthermore, we show that our approach can efficiently suppress single-phonon-emitter interactions up to 20 K, allowing the investigation of multi-phonon processes in the emitters. Our results represent an important step towards the realization of efficient phonon-emitter interfaces that can be used for quantum acoustodynamics and quantum phononic networks.

quantum information↗

Mitigation of DESI fiber assignment incompleteness effect on two-point clustering with small angular scale truncated estimators

We present a method to mitigate the effects of fiber assignment incompleteness in two-point power spectrum and correlation function measurements from galaxy spectroscopic surveys, by truncating small angular scales from estimators. We derive the corresponding modified correlation function and power spectrum windows to account for the small angular scale truncation in the theory prediction. We validate this approach on simulations reproducing the Dark Energy Spectroscopic Instrument (DESI) Data Release 1 (DR1) with and without fiber assignment. We show that we recover unbiased cosmological constraints using small angular scale truncated estimators from simulations with fiber assignment incompleteness, with respect to standard estimators from complete simulations. Additionally, we present an approach to remove the sensitivity of the fits to high k modes in the theoretical power spectrum, by applying a transformation to the data vector and window matrix. We find that our method efficiently mitigates the effect of fiber assignment incompleteness in two-point correlation function and power spectrum measurements, at low computational cost and with little statistical loss.

79 ASTRONOMY AND ASTROPHYSICS↗

Quantum phases in the honeycomb-lattice J 1 – J 3 ferro-antiferromagnetic model

The significant role of quantum effects in magnets with competing interactions remains at the forefront of condensed matter physics for over 50 years, inspiring a multitude of quests for exotic states, models that can realize them, and real materials that can host them. The elusive spin-liquid states with strong entanglement are but one example; others include valence-bond phases with spatial symmetry breaking, quantum spin nematics that are quantum analogues of liquid crystals, and an especially extensive class of unconventional magnetically ordered phases that do not appear in the classical solutions of the underlying spin models. It is the latter group of phenomena that creates a broader context for the research effort in the present work concerning the search for and an identification of the novel ground states of quantum magnets. In this work, we have studied one of the paradigmatic models in quantum magnetism that is also attracting a significant recent interest because it appears to be providing a tantalizingly close description for many of the newly synthesized materials. We demonstrated that the phase diagram of the quantum ferro-antiferromagnetic model on the honeycomb lattice differs dramatically from the classical one. It hosts the double-zigzag and Ising-z phases as unexpected intermediaries between ferromagnetic and zigzag states that are also extended beyond their classical regions of stability. In broad agreement with quantum order-by-disorder arguments, these collinear phases completely supersede the classical spiral state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Low Cost Glass-Ceramic Matrix Composite Heat Exchanger

As part of ARPA-E’s High Intensity Thermal Exchange through Materials and Manufacturing Processes (HITEMMP) program, this project sought to develop novel heat exchanger (HX) capabilities to enable efficient and power dense power generation cycles. This class of HX comes under the category of ceramic/composite materials with the higher temperature goal in the program of ≥1100 °C inlet temperature operation. The enabling capability of this effort is the use of glass-ceramic matrix composite (GCMC) material which provides the high temperature durability of a ceramic, the flaw tolerance of a composite, a significantly faster and lower cost manufacturing process than conventional matrix CMCs and very low porosity levels < 0.5%. For thin-walled HX structures and the need to minimize leakage, the low porosity differentiator is particularly important. RTRC has prior experience with this material system and in the current project advanced the component design and manufacturing methods into new territory to produce features required for effective heat exchange under high pressures. In this approach, silicon carbide fiber is fabricated into a fiber preform using various textile processes. Graphite tooling is used both during the build-up of the fiber preform (interior tooling) and after the fiber preform has been completed (exterior tooling). This tooling assembly is heated to high temperature in an environment that has been evacuated and backfilled with inert gas. A reservoir of specialty glass is present and once the desired temperature has been reached to achieve the desired glass viscosity, an actuator distributes the glass throughout the fiber preform using passageways which are part of the tooling design in a process known as glass transfer molding. After the tooling has been removed, the composite is heat treated to convert the amorphous glass to a crystalline ceramic, providing improved properties. The project was divided into three phases focusing on the following: 1) 10 kW HX design and coupon-level tube sheet fabrication, 2) 10 kW HX fabrication, 3) 50 kW HX fabrication. During Budget Period 1 (BP1), additional risks were encountered and the need for additional funds was agreed upon by ARPA-E program leadership. Due to a variety of factors, the contract modification required nominally 18 months to execute at which time the HITEMMP program was effectively concluding. Because of this and the time that would be required to perform BP2 tasks, it was decided to conclude the project at the end of BP1. During the design of the 10 kW HX, manufacturing constraints were learned and incorporated, leading to a revised configuration for the fiber preform and HX. Heat exchange and pressure drop predictions also played a role in modifying the original design concept to be a higher aspect ratio shell-and-tube HX, simplifying the manufacturing process and improving the heat exchanger performance. Good gravimetric and volumetric thermal power densities of 11.2 kW/kg and 10,200 kW/m3 for the entire HX were projected that involved thermo-structural Finite Element Analysis to determine the structural mass needed for the high operation pressures of 250 bar cold inlet and 80 bar hot inlet. Fiber preforms using textile processes were produced for multiple headered tube sheets. Additional challenges were encountered during the glass transfer molding step for which solutions were identified, but programmatics did not allow them to be implemented in BP1. While complete HX test articles were not fabricated, the benefits of this GCMC material for a variety of high temperature applications remain.

30 DIRECT ENERGY CONVERSION↗

Semiglobal diabatic potential energy matrix for the N–H photodissociation of methylamine

We constructed an analytic diabatic potential energy matrix (DPEM) that describes the N–H photodissociation of methylamine; the electronic state space includes the ground and first excited singlet states. The input for the fit was calculated by extended multi-state complete active space second-order perturbation theory. The data were diabatized using the dipole–quadrupole diabatization method in which we incorporated a coordinate-dependent weighting scheme for the contribution of the quadrupole moments. Therefore, to make the resulting potential energy surfaces semiglobal, we extended the anchor points reactive potential method, a multiscale approach that assigns the internal coordinates to categories with different levels of computational treatment. Key aspects of the adiabatic potential energy surfaces obtained by diagonalizing the DPEM agree with the available experimental and theoretical data at energies relevant for photochemical studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Optimal D-FACTS Placement in Moving Target Defense Against False Data Injection Attacks

Moving target defense (MTD) is a defense strategy to detect stealthy false data injection (FDI) attacks against the power system state estimation using distributed flexible AC transmission system (D-FACTS) devices. However, existing studies neglect to address a fundamental yet critical issue, i.e., the D-FACTS placement, by assuming that all lines are equipped with D-FACTS devices. Here, to tackle this problem, we first derive analytical necessary conditions and requirements on the D-FACTS placement for a complete MTD. Further, we propose sufficient conditions using a graph theory-based topology analysis to ensure that the MTD under the proposed D-FACTS placement has the maximum rank of its composite matrix, which is indicative of the MTD effectiveness. Based on the analytical conditions, we design D-FACTS placement algorithms by using the minimum number of D-FACTS devices to achieve the maximum MTD effectiveness. A novel MTD-based ACOPF model, in which the reactance of D-FACTS lines is introduced as decision variables, is proposed to find a trade-off between the system loss and the MTD effectiveness. Numerical results on 6-bus, IEEE 14-bus, and IEEE 118-bus systems show the efficacy of MTDs using the proposed D-FACTS placement algorithms in maximizing the composite matrix rank and detecting FDI attacks.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Mass Spectrometer Transient Analysis

This software implements a complete preprocessing pipeline for transient mass spectrometry (MS) data collected during TAP (Temporal Analysis of Products) experiments. It is designed to extract chemically meaningful fluxes from overlapping ion signals by applying a calibrated defragmentation matrix and solving the resulting linear system using non-negative least squares (NNLS) regression. The core script, preprocess_mass_spec.py, performs the following operations: Gain correction: Applies amplifier gain scalars derived from inert-packed calibration pulses to normalize signal intensities across AMUs and acquisition settings. Background subtraction: Removes experiment baselines using user-defined time windows, ensuring compatibility with slow-diffusing species and preventing negative values that would interfere with NNLS. Options to subtract before and after defragmentation. Defragmentation: Constructs a fragmentation matrix A from zeroth moments of calibration pulses (equal molar gas:inert mixtures) and solves Ax=b at each time point, where b is the raw MS signal and x is the estimated species flux. The matrix is normalized to inert signals and accounts for instrument-specific fragmentation behavior. Pulse-mode handling: Supports both averaged and individual pulse modes, enabling statistical treatment of fluxes and calculation of standard deviations. Integration and output: Computes zeroth moments (integrated fluxes) and exports time-resolved and integrated data in CSV format, suitable for downstream kinetic modeling. The software is validated using both virtual TAP simulations (VTAP) and experimental data from propane dehydrogenation (PDH) on CrOx/Al2O3 catalysts. It preserves temporal resolution by applying NNLS point-by-point across the pulse duration (typically 6,000+ time slices per pulse), leveraging the linear superposition principle to reconstruct full flux profiles. The defragmented outputs are compatible with kinetic extraction methods such as the G and Y procedures, which are used to derive rate–concentration relationships from TAP data. The details of these validations are discussed in detail in the supporting manuscript and supporting information. Example data and output files are also included. The methodology is robust to experimental noise and drift, with calibration protocols that account for pulse size effects, MS aging, and inert gas normalization. The software is modular, reproducible, and tailored for high-throughput TAP-MS workflows in catalysis research.

Kristy, Stephen [Idaho National Laboratory (INL), ↗

Active analog tuning of the phase of light in the visible regime by bismuth-based metamaterials

The active and analog tuning of the phase of light by metamaterials is needed to boost the switching performance of photonic devices. However, demonstrations of this type of tuning in the pivotal visible spectral region are still scarce. Herein, we report the active analog tuning of the phase of visible light reflected by a bismuth (Bi)-based metamaterial, enabled by a reversible solid-liquid transition. This metamaterial, fabricated by following a lithography-free approach, consists of twodimensional assemblies of polydisperse plasmonic Bi nanostructures embedded in a refractory and transparent aluminum oxide matrix. The analog tuning of the phase is achieved by the controlled heating of the metamaterial to melt a fraction of the nanostructures. A maximum tuning of 320° (1.8 π) is observed upon the complete melting of the nanostructures at 230°C. This tuning is reversible by cooling to 25°C. In addition, it presents a wide hysteretic character due to liquid Bi undercooling. This enables the phase achieved by this analog approach to remain stable over a broad temperature range upon cooling and until resolidification occurs around 100°C. Therefore, Bi-based metamaterials are endowed with analog optical memory capabilities, which are appealing for a wide range of applications, including optical data storage with enhanced information density or bistable photonic switching with a tunable “on” state.

36 MATERIALS SCIENCE↗

A Latent-Variable Formulation of the Poisson Canonical Polyadic Tensor Model: Maximum Likelihood Estimation and Fisher Information

We establish parameter inference for the Poisson canonical polyadic (PCP) tensor model through a latent-variable formulation. Our approach exploits the observation that any random PCP tensor can be derived by marginalizing an unobservable random tensor of one dimension larger. The loglikelihood of this larger dimensional tensor, referred to as the “complete” loglikelihood, is comprised of multiple rank one PCP loglikelihoods. Using this methodology, we first derive maximum likelihood estimators for the PCP model and demonstrate that several existing algorithms for fitting non-negative matrix and tensor factorizations are Expectation-Maximization algorithms. Next, we derive the observed and expected Fisher information matrices for the PCP model. The Fisher information provides us crucial insights into the well-posedness of the tensor model, such as the role that tensor rank plays in identifiability and indeterminacy. For the special case of rank one PCP models, we demonstrate that these results are greatly simplified.

97 MATHEMATICS AND COMPUTING↗

Integrated TBC/EBC for SiC Fiber Reinforced SiC Matrix Composites for Next Generation Gas Turbines (Final Report)

In this ambitious project, a significant challenge preventing widespread use of ceramic matrix composites in hot section components of gas power generating turbines was addressed. Hot section components made from SiC fiber reinforced SiC matrix composites (SiC/SiC composites), have the potential to achieve a combined cycle energy efficiency of above 65%. To achieve this efficiency, the temperature of the combustion gases on the turbine component surface is expected to reach as high as ~1700ºC (3100ºF). However, SiC/SiC composites suffer from volatilization at high temperature under high velocity steam environment – typical in a turbine hot chamber. This integrated collaborative project, between two research groups at Clemson University and a team of engineers and scientists at GE Gas Power, focused on design, fabrication and evaluation of a new graded environmental barrier coating. Using the excellent compositional tailorability of polymer derived ceramics (PDCs), we developed an integrated EBC/BC that smoothly transitions from bottom SiC/SiC bond interface to hermetic sesquioxide (Y 2 O 3 ) top surface. This smooth compositional transition avoided the sharp CTE mismatch at interfaces to greatly reduce the thermal stress. The developed EBC is compatible with and bonds well with the bond coat that GE uses. The top hermetic oxide surface ensures low oxygen transportation and volatilization rates under the high velocity steam environment. The graded microstructure with increasing sesquioxide concentration also decreases the amount of Si and C elements near the top hermetic sesquioxide layer. Coatings made using a process suitable for manufacturing – atmospheric plasma spraying was demonstrated. The microstructure of coatings made using this process were fully characterized. Finally, the performance of these coatings was investigated under the most demanding conditions for this application. Specifically, high temperature, high velocity steam exposure; thermal shock test; and thermal cycling tests. The graded coatings performed exceptionally well in all these tests. Specific suggestions for future development in this area have also been identified. In addition to the excellent technical progress, this project helped initiate a robust collaboration between the research groups at Clemson and GE Gas Power. It also provided a high-quality learning and mentoring opportunity for the three post-doctoral research associates and two UG students at Clemson University who worked on this project. All proposed tasks, sub-tasks were completed, and all milestones achieved.

03 NATURAL GAS↗

Hermetically sealed porous-wall hollow microspheres enabled by monolithic glass coatings: Potential for thermal insulation applications

Thermal insulation materials are crucial to improve the energy performance of buildings and industrial applications. We report an approach to create hermetically vacuum-sealed silica-based hollow microspheres that can lower the thermal conductivity of closed-cell insulation materials. The wall structure of these hollow microspheres includes a reticulated network of pores or channels that extend through the thickness of the wall. When a thin layer of glass material is applied to the wall exterior, followed by a vacuum-assisted thermal treatment process, the coated microsphere surfaces display a highly dense conformal coverage and near-complete elimination of surface porosity. The sealing efficiency of these microspheres is verified by trapping argon within their cavities as well as through evacuating their hollow cores. Notably, incorporating the evacuated microspheres into a polymer matrix resulted in ~27% enhancement in its thermal insulation performance and no notable loss of performance was observed following three months of exposure to ambient conditions. Thus, we believe that the present study offers a commercially viable strategy that opens the door to applications of such inorganic hollow particles in areas ranging from vacuum-based thermal insulation systems to catalysis, separation technologies, and medical fields.

36 MATERIALS SCIENCE↗

Beyond fragmented dopant dynamics in quantum spin lattices: Robust localization and non-Gaussian diffusion

The motion of dopants in magnetic spin lattices has received tremendous attention for at least four decades due to its connection to high-temperature superconductivity. Despite these efforts, we lack a complete understanding of their behavior, especially out of the equilibrium and at nonzero temperatures. In this paper, we take a significant step towards a much deeper understanding based on state-of-the-art matrix-product-state calculations. In particular, we investigate the nonequilibrium dynamics of a dopant in two-leg 𝑡−𝐽 ladders with antiferromagnetic XXZ spin interactions. In the Ising limit, we find that the dopant is localized for all investigated nonzero temperatures due to an emergent disordered potential, with a localization length controlled by the underlying correlation length of the spin lattice, which increases exponentially with decreasing temperature. The dopant, hereby, only delocalizes asymptotically in the zero temperature limit. This greatly generalizes the localization effect discovered recently in Hilbert space fragmented models [Phys. Rev. Res. 6, 023325 (2024), SciPost Phys. Core 7, 054 (2024)]. In the presence of spin-exchange processes at rate 𝛼, the dopant diffuses with a diffusion coefficient, 𝐷 ℎ , depending nonmonotonically on 𝛼. It initially increases linearly as 𝐷 ℎ ∝ 𝛼 for 𝛼 ≪ 1 before dropping off as 𝛼 −1 for 𝛼 > 1. Moreover, we show that the underlying spin dynamics at infinite temperature behaves qualitatively the same, albeit with important quantitative differences. We substantiate these findings by showing that the dynamics features self-similar scaling behavior, which strongly deviates from the Gaussian behavior of regular diffusion, especially for weak spin exchange. Finally, we show that the diffusion coefficient 𝐷 ℎ follows an Arrhenius relation at high temperatures, whereby it is exponentially suppressed upon cooling.

Anomalous diffusion↗

Selective hybridization between the main band and the superstructure band in the Bi 2 Sr 2 CaCu 2 O 8 + δ superconductor

High-resolution laser-based angle-resolved photoemission measurements have been carried out on Bi 2 Sr 2 CaCu 2 O 8+δ (Bi2212) and Bi 2 Sr 2–x La x CuO 6+δ (Bi2201) superconductors. Unexpected hybridization between the main band and the superstructure band in Bi2212 is clearly revealed. In the momentum space where one main Fermi surface intersects with one superstructure Fermi surface, four bands are observed instead of two. The hybridization exists in both the superconducting state and the normal state, and in Bi2212 samples with different doping levels. Such a hybridization is not observed in Bi2201. This phenomenon can be understood by considering the bilayer splitting in Bi2212, the selective hybridization of two bands with peculiar combinations, and the altered matrix element effects of the hybridized bands. These observations indicate that the origin of the superstructure bands is intrinsic to the CuO 2 planes. Furthermore, understanding physical properties and superconductivity in Bi2212 should consider the complete Fermi surface topology which involves the main bands, the superstructure bands, and their interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Probabilistic Error Bounds for Low-Rank Tensor Decompositions Used in Large-Scale Data Analysis Applications (LDRD Final Report)

This report documents a research project on analyzing low-rank tensor models for data analysis that took place at Sandia National Laboratories from October 2023–September 2025. The focus of this work was to extend theoretical frameworks from statistics and probability theory for use with models for scalar, vector, and matrix data to models with tensor, or general multi-dimensional array, data. Through this work, we have provided a new set of tools for bounding errors on low-rank tensor models of both complete and sampled data. The remainder of this report is organized as follows. In Section 1, we describe the proposed work at the start of the project. Section 2 describes the research advances made as part of the project. Other research contributions in the form of conference presentations and software development is provided in Section 3. Workforce development at Sandia and Florida Atlantic University (via a subcontract on this project) is provided in Section 4.

97 MATHEMATICS AND COMPUTING↗

3D-Reconstruction of Tau Neutrinos in LArTPC Detectors

The Deep Underground Neutrino Experiment (DUNE) is a next-generation neutrino experiment currently under construction. DUNE will consist of two high-resolution neutrino interaction imaging detectors exposed to the world’s most intense neutrino beam, with the Near Detector at Fermilab and the Far Detector 1,300 km away in the Sanford Underground Research Facility in South Dakota, US. The high statistics and excellent resolution capabilities of DUNE's $^{40}$Ar detector will allow us to make precision studies of oscillation parameters capable of searching for CP violation in the lepton sector, testing interaction models, and studying phenomena that have until now, seemed too complex to measure, like $\nu_\tau$ detection and therefore, providing the completion of the 3-flavor neutrino paradigm. Knowledge of the $\nu_\tau$ detection can impact a broad spectrum of open questions. These include searching for non-standard neutrino interactions, constraining the unitarity of the PMNS matrix, searching for sterile neutrinos, and studying neutrino interactions. In the case of LArTPC data, the detector hits can be considered nodes in a graph, and the edges represent the spatial and temporal relationships between them. By using graph neural networks, it is possible to exploit these relationships and improve the accuracy of particle identification and reconstruction. During my presentation and specifically for tau neutrino reconstruction, I will show the effectiveness and reliability of our in-house developed graph neural network (GNN), NuGraph. This GNN classifies detector hits based on the particle type responsible for their production, assuring that the system accurately identifies and categorizes information based on its unique characteristics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗