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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,009 records · Page 56

Spin-liquid behavior of the three-dimensional magnetic system Ba 3 NiIr 2 O 9 with S = 1

The quantum spin liquid (QSL) is an exotic phase of magnetic materials where the spins continue to fluctuate without any symmetry breaking down to zero temperature. Among the handful reports of QSL with spin S ≥ 1, examples with magnetic ions on a three-dimensional (3D) magnetic lattice are extremely rare since both larger spin and higher dimension tend to suppress quantum fluctuations. In this work, we offer a new strategy to achieve 3D QSL with high spin by utilizing two types of transition metal ions; both are magnetically active but located at crystallographically inequivalent positions. Furthermore, we design a 3D magnetic system Ba 3 NiIr 2 O 9 consisting of interconnected corner-shared NiO 6 octahedra and face-shared Ir 2 O 9 dimer, both having triangular arrangements in a-b plane. X-ray absorption spectroscopy measurements confirm the presence of Ni 2+ (S = 1). Furthermore, our detailed thermodynamic and magnetic measurements reveal that this compound is a realization of gapless QSL state down to at least 100 mK. Ab initio calculations find a strong magnetic exchange between Ir and Ni sublattices and in-plane antiferromagnetic coupling between the dimers, resulting in dynamically fluctuating magnetic moments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Spin-helical detection in a semiconductor quantum device with ferromagnetic contacts

Spin-helical states, which arise in quasi-one-dimensional (1D) channels with spin-orbital (SO) coupling, underpin efforts to realize topologically protected quantum bits based on Majorana modes in semiconductor nanowires. Detecting helical states is challenging due to non-idealities present in real devices. Past efforts have focused on devices with normal contacts. In contrast, here we show by means of tight-binding calculations that by using ferromagnetic contacts it is possible to detect helical modes with high sensitivity even in the presence of realistic device effects, such as quantum interference. We show that by taking advantage of the spin-selective transmission properties of helical states, new transport signatures become possible. In addition, we show that spin-polarized contacts provide a unique path to investigate the spin-texture and spin-momentum locking properties of helical states. Our results are of interest not only for the ongoing development of Majorana qubits, but also for realizing possible spin-based quantum devices, such as quantum spin modulators and interconnects based on spin-helical channels.

36 MATERIALS SCIENCE↗

Stacking Domain Wall Magnons in Twisted van der Waals Magnets

In this report using bilayer CrI 3 as an example, we demonstrate that stacking domain walls in van der Waals magnets can host one-dimensional (1D) magnon channels, which have lower energies than bulk magnons. Interestingly, some magnon channels are hidden in magnetically homogeneous background and can only be inferred with the knowledge of stacking domain walls. Compared to 1D magnons confined in magnetic domain walls, 1D magnons in stacking domain walls are more stable against external perturbations. We show that the relaxed moiré superlattices of small-angle twisted bilayer CrI 3 is a natural realization of stacking domain walls and host interconnected moiré magnon network. Our Letter reveals the importance of stacking domain walls in understanding magnetic properties of van der Waals magnets and extends the scope of stacking engineering to magnetic dynamics.

2-dimensional system↗

High-Pressure Synthesis of Dirac Materials: Layered van der Waals Bonded BeN 4 Polymorph

High-pressure chemistry is known to inspire the creation of unexpected new classes of compounds with exceptional properties. In this paper, we employ the laser-heated diamond anvil cell technique for synthesis of a Dirac material BeN 4 . A triclinic phase of beryllium tetranitride tr-BeN 4 was synthesized from elements at similar to 85 GPa. Upon decompression to ambient conditions, it transforms into a compound with atomic-thick BeN 4 layers interconnected via weak van der Waals bonds and consisting of polyacetylene-like nitrogen chains with conjugated pi systems and Be atoms in square-planar coordination. Theoretical calculations for a single BeN 4 layer show that its electronic lattice is described by a slightly distorted honeycomb structure reminiscent of the graphene lattice and the presence of Dirac points in the electronic band structure at the Fermi level. The BeN 4 layer, i.e., beryllonitrene, represents a qualitatively new class of 2D materials that can be built of a metal atom and polymeric nitrogen chains and host anisotropic Dirac fermions.

36 MATERIALS SCIENCE↗

Experimental Measurement of Out-of-Time-Ordered Correlators at Finite Temperature

Out-of-time-ordered correlators (OTOCs) are a key observable in a wide range of interconnected fields including many-body physics, quantum information science, and quantum gravity. Measuring OTOCs using near-term quantum simulators will extend our ability to explore fundamental aspects of these fields and the subtle connections between them. Here, we demonstrate an experimental method to measure OTOCs at finite temperatures and use the method to study their temperature dependence. These measurements are performed on a digital quantum computer running a simulation of the transverse field Ising model. Our flexible method, based on the creation of a thermofield double state, can be extended to other models and enables us to probe the OTOC’s temperature-dependent decay rate. Measuring this decay rate opens up the possibility of testing the fundamental temperature-dependent bounds on quantum information scrambling.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Real Space Imaging of Field-Driven Decision-Making in Nanomagnetic Galton Boards

A possible spintronic route to hardware implementation for decision-making involves injecting a domain wall into a bifurcated magnetic nanostrip resembling a Y-shaped junction. A decision is made when the domain wall chooses a particular path through the bifurcation. Recently, it was shown that a structure like a nanomagnetic Galton board, which is essentially an array of interconnected Y-shaped junctions, produces outcomes that are stochastic and therefore relevant to artificial neural networks. However, the exact mechanism leading to the robust nature of randomness is unknown. Here, in this study, we directly image the decision-making process in nanomagnetic Galton boards using Lorentz transmission electron microscopy. We identify that the stochasticity in nanomagnetic Galton boards arises as a culmination of (1) the topology of the injected domain wall, (2) dissimilarly sized vertices, and (3) the strength of the applied field. Our results pave the way to a detailed understanding of stochasticity in nanomagnetic networks.

lorentz microscopy↗

Thermal conductivity of the quasi-one-dimensional materials TaSe 3 and ZrTe 3

The high breakdown current densities and resilience to scaling of the metallic transition metal trichalcogenides TaSe 3 and ZrTe 3 make them of interest for possible interconnect applications, and it motivates this study of their thermal conductivities and phonon properties. These crystals consist of planes of strongly bonded one-dimensional chains more weakly bonded to neighboring chains. Phonon dispersions and the thermal conductivity tensors are calculated using density functional theory combined with an iterative solution of the phonon Boltzmann transport equation. The phonon velocities and the thermal conductivities of TaSe 3 are considerably more anisotropic than those of ZrTe 3 . The maximum LA velocity in ZrTe 3 occurs in the cross-chain direction, and this is consistent with the strong cross-chain bonding that gives rise to large Fermi velocities in that direction. The thermal conductivities are similar to those of other metallic two-dimensional transition metal dichalcogenides. At room temperature, a significant portion of the heat is carried by the optical modes. In the low frequency range, the phonon lifetimes and mean free paths in TaSe 3 are considerably shorter than those in ZrTe 3 . Here, we find that the shorter lifetimes in TaSe 3 are consistent with the presence of lower frequency optical branches and zone-folding features in the acoustic branches that arise due to the doubling of the TaSe 3 unit cell within the plane.

36 MATERIALS SCIENCE↗

Data-driven approach to parameterize SCAN + U for an accurate description of 3 d transition metal oxide thermochemistry

Semilocal density-functional theory (DFT) methods exhibit significant errors for the phase diagrams of transition-metal oxides that are caused by an incorrect description of molecular oxygen and the large self-interaction error in materials with strongly localized electronic orbitals. Empirical and semiempirical corrections based on the DFT + U method can reduce these errors, but the parameterization and validation of the correction terms remains an on-going challenge. Here we develop a systematic methodology to determine the parameters and to statistically assess the results by considering interlinked thermochemical data across a set of transition metal compounds. We consider three interconnected levels of correction terms: (1) a constant oxygen binding correction, (2) Hubbard-U correction, and (3) DFT/DFT + U compatibility correction. The parameterization is expressed as a unified optimization problem. We demonstrate this approach for 3d transition metal oxides, considering a target set of binary and ternary oxides. With a total of 37 measured formation enthalpies taken from the literature, the dataset is augmented by the reaction energies of 1710 unique reactions that were derived from the formation energies by systematic enumeration. To ensure a balanced dataset across the available data, the reactions were grouped by their similarity using clustering and suitably weighted. The parameterization is validated using leave-one-out cross validation (CV), a standard technique for the validation of statistical models. We apply the methodology to the strongly constrained and appropriately normed (SCAN) density functional. Based on the CV score, the error of binary (ternary) oxide formation energies is reduced by 40% (75%) to 0.10 (0.03) eV/atom. A simplified correction scheme that does not involve SCAN/SCAN + U compatibility terms still achieves an error reduction of 30% (25%). The method and tools demonstrated here can be applied to other classes of materials or to parameterize the corrections to optimize DFT + U performance for other target physical properties.

36 MATERIALS SCIENCE↗

Microstructural pattern formation during liquid metal dealloying: Phase-field simulations and theoretical analyses

In recent years, liquid metal dealloying has emerged as a promising material processing method to generate micro- and nanoscale bicontinuous or porous structures. Most previous studies focused on the experimental characterization of the dealloying process and on the properties of the dealloyed materials, leaving the theoretical study incomplete to fully understand the fundamental mechanisms of the liquid metal dealloying process. In this paper, we use theoretical models and phase-field simulations to clarify the kinetics and pattern formation during liquid metal dealloying. Our investigation starts from a theoretical analysis of the 1D dissolution of a binary precursor alloy, which reveals that the 1D dissolution process involves two regimes. In the first regime, due to the low solubility of one of the elements in the melt, it accumulates at the solid-liquid interface, which reduces the dissolution kinetics. In the second regime, the interface kinetics reaches a stationary regime where both elements of the precursor alloy dissolve into the melt. Previous works revealed that in the early dealloying stage, the dealloying front is destabilized by an interfacial spinodal decomposition, which triggers the formation of interconnected ligaments. Here we extend this line of work by proposing a linear stability analysis able to predict the initial length scale of the ligaments formed in the initial stage of the dealloying. Combining this analysis with the 1D dissolution model proposed here enables us to better understand the initial conditions (composition of the precursor alloy and the melt) leading to a planar dissolution without interface destabilization. Finally, we report a strong influence of solid-state diffusion on dealloying. Although the solid-state diffusivity is four to five orders of magnitude smaller than in the liquid phase, it is found to affect both dissolution kinetics and ligament morphologies.

36 MATERIALS SCIENCE↗

Electronic structure of nitrogen-doped lutetium hydrides

First-principles density functional theory (DFT) calculations of supercell structures based on N-doped Fm $\bar3$m LuH 3 reveal configurations of Fm $\bar3$m Lu 8 H 23–x N that exhibit novel electronic properties such as flat bands, sharply peaked densities of states (van Hove singularities, vHs), and intersecting Dirac cones near the Fermi energy (E F ). These electronic properties are present when N substitutes H in the octahedral interstices of Fm $\bar3$ m LuH 3 . These structures also exhibit an interconnected metallic hydrogen network, a common feature of high-T c hydride superconductors. Electronic property systematics gives an estimate of T c for one structure that is well above the critical temperatures predicted for structures considered previously. DFT + U has an especially strong effect on one of the structures considered, enhancing the vHs and flat bands near E F . Finally, these results provide a basis for understanding the electronic properties observed for nitrogen-doped lutetium hydride.

36 MATERIALS SCIENCE↗

Erbium quantum memory platform with long optical coherence via back-end-of-line deposition on foundry-fabricated photonics

Realizing scalable quantum interconnects necessitates the integration of solid-state quantum memories with foundry photonics processes. While prior photonic integration efforts have relied upon specialized, laboratory-scale fabrication techniques, this work demonstrates the monolithic integration of a quantum memory platform with low-loss foundry photonic circuits via back-end-of-line deposition. We deposited thin films of titanium dioxide (Ti⁢O 2 ) doped with erbium (Er) onto silicon nitride nanophotonic waveguides and studied Er optical coherence at subkelvin temperatures with photon echo techniques. Furthermore, we suppressed optical dephasing through ex-situ oxygen annealing and optimized measurement conditions, which yielded an optical coherence time of 64 μ⁢s (a 5-kHz homogeneous linewidth) and slow spectral diffusion of 27 kHz over 4 ms, results that are comparable to state-of-the-art Er nanophotonic devices. Combined with second-long electron spin lifetimes and demonstrated electrical control of Er emission, our findings establish Er:Ti⁢O 2 on foundry photonics as a manufacturable platform for ensemble and single-ion quantum memories.

Electro-optic effects↗

A machine-learning-driven data labeling pipeline for scientific analysis in MLExchange

This study introduces a novel labeling pipeline to accelerate the labeling process of scientific data sets by using artificial intelligence (AI)-guided tagging techniques. This pipeline includes a set of interconnected web-based graphical user interfaces (GUIs), where Data Clinic and MLCoach enable the preparation of machine learning (ML) models for data reduction and classification, respectively, while Label Maker is used for label assignment. Throughout this pipeline, data can be accessed through a direct connection to a file system or through Tiled for access through Hypertext Transfer Protocol (HTTP). Our experimental results present three use cases where this labeling pipeline has been instrumental for the study of large X-ray scattering data sets in the area of pattern recognition, the remote analysis of resonant soft X-ray scattering data and the fine-tuning process of foundation models. These use cases highlight the labeling capabilities of this pipeline, including the ability to label large data sets in a short period of time, to perform remote data analysis while minimizing data movement and to enhance the fine-tuning process of complex ML models with human involvement.

Chavez, Tanny (ORCID:0000000193172896)↗

Phase-contrast 3D tomography of HeLa cells grown in PLLA polymer electrospun scaffolds using synchrotron X-rays

Advanced imaging is useful for understanding the three-dimensional (3D) growth of cells. X-ray tomography serves as a powerful noninvasive, nondestructive technique that can fulfill these purposes by providing information about cell growth within 3D platforms. There are a limited number of studies taking advantage of synchrotron X-rays, which provides a large field of view and suitable resolution to image cells within specific biomaterials. In this study, X-ray synchrotron radiation microtomography at Diamond Light Source and advanced image processing were used to investigate cellular infiltration of HeLa cells within poly L-lactide (PLLA) scaffolds. This study demonstrates that synchrotron X-rays using phase contrast is a useful method to understand the 3D growth of cells in PLLA electrospun scaffolds. Two different fiber diameter (2 and 4 µm) scaffolds with different pore sizes, grown over 2, 5 and 8 days in vitro , were examined for infiltration and cell connectivity. After performing visualization by segmentation of the cells from the fibers, the results clearly show deeper cell growth and higher cellular interconnectivity in the 4 µm fiber diameter scaffold. Finally, this indicates the potential for using such 3D technology to study cell–scaffold interactions for future medical use.

3D culture↗

A Review of Visualization Methods for Cyber-Physical Security: Smart Grid Case Study

Cyber-Physical Systems (CPSs) are becoming increasingly complex and interconnected as they attempt to meet the demands of evolving society. As a result, monitoring and maintaining them becomes a more complex and demanding task for control system operators and cyber defenders. While the literature on visualization techniques in the context of cybersecurity is extensive, the same cannot be said for studies on visualization for the security of cyber-physical systems. This paper aims to fill that gap by: 1) defining the main features of a visualizations workflow for security visualizations in cyber-physical systems. The workflow includes the acquisition of cyber and physical data, processing of data, selection, and configuration of both visualization tools and end-user interactions. 2) Providing an overview of cyber-physical security visualization systems, with a focus on smart grids as a case study. Finally, we use the perspectives gained from this analysis to provide insights and directions for future research and design of cyber-physical visualization techniques.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Fail-Safe Logic Design Strategies Within Modern FPGA Architectures

Fail-safe computing refers to computing systems that revert to a non-operational safe state when a fault occurs. In this paper, we investigate a circuit level technique as mitigation for single event upsets (SEUs) and fault injection attacks on field programmable gate arrays (FPGAs), and analyze the effectiveness of the technique as a fail-safe monitor for an encryption algorithm. The propagation of fault effects through FPGA primitives including lookup tables (LUTs) and programmable interconnect points (PIPs) is assessed within an FPGA architecture created using an open source tool, and validated using fault injection experiments on an FPGA. The analysis reveals additional vulnerabilities exist within reconfigurable architectures over those in equivalent fail-safe application specific integrated circuit (ASIC), thus requiring a more elaborate network of redundant circuits and checking logic. The configuration memory bits (CMBs), which configure routing and designate logic functions within the LUTs of the FPGA, add complexity to fail-safe design strategies by introducing additional fault conditions and fault propagation paths. A resource-efficient fail-safe circuit design technique called DEsign for Fail-safe in reCONfigurable systems (DEFCON) is proposed. The benefits and limitations associated with DEFCON are described in the context of fault injection experiments carried out as simulations and in FPGA hardware.

Bhakta, Priya A. [Univ. of New Mexico, Albuquerque↗

Characterizing the Oscillatory Properties of Bulk Electric Systems

This paper presents a process for characterizing the oscillatory dynamics of a large bulk power system. As a demonstration, the process is applied to the Western Interconnection of North America. Several complementary analysis approaches, both new and existing, are employed to provide a comprehensive understanding of the oscillatory properties of the system. Established modal analysis techniques based on ringdown and mode-meter algorithms are utilized. In addition, we derive and apply methods based on spectral correlation analysis to identify modal frequencies, distinguish between modes that are closely spaced in frequency, and determine locations at which the modes are observable. Critical interarea modes are identified and characterized using actual-system synchrophasor measurements taken over several years of operation in concert with industry-standard simulation models. This includes 145 hours of PMU data and two planning base cases.

42 ENGINEERING↗

A Hybrid Dynamic/Steady-State Tool With Protection Simulation for Cascading-Outage Analysis of Extreme Events in Power Systems

The bulk electric power grid is subject to vulnerabilities from component outages, which in certain combinations (extreme events) might lead to cascading outages. Some of these outages can be severe enough to trigger brownouts and blackouts. Much is known about mitigating the first few failures near the beginning of a cascade, but there are few established methods and tools for directly analyzing the risks of cascading component outages over a longer time scale. Current power system tools have limited ability to perform detailed and accurate cascading-outage analysis, which could be computationally intensive. The Dynamic Contingency Analysis Tool (DCAT) enables power system planning engineers to more realistically assess the consequences of extreme contingencies and potential cascading events across their systems and interconnections. DCAT has several unique features: (i) detailed hybrid dynamic and steady-state analysis of power systems to mimic real-world cascading outages, (ii) detailed modeling of protection systems embedded in the dynamic simulation, (iii) simulation of corrective action after transients, (iv) simulation of islanding , and (v) high-performance computing capability to simulate a large number of contingencies in a reasonable time. DCAT outputs will help find technically sound solutions to reduce the risk of cascading outages. This paper provides details of DCAT methodology and shows its capabilities with extreme events on real-world cases.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Explainable AI for Multivariate Time Series Pattern Exploration: Latent Space Visual Analytics With Temporal Fusion Transformer and Variational Autoencoders in Power Grid Event Diagnosis

Detecting and analyzing complex patterns in multivariate time-series data is crucial for decision-making in urban and environmental system operations. However, challenges arise from the high dimensionality, intricate complexity, and interconnected nature of complex patterns, which hinder the understanding of their underlying physical processes. Existing AI methods often face limitations in interpretability, computational efficiency, and scalability, reducing their applicability in real-world scenarios. This paper proposes a novel visual analytics framework that integrates two generative AI models, Temporal Fusion Transformer (TFT) and Variational Autoencoders (VAEs), to reduce complex patterns into lower-dimensional latent spaces and visualize them in 2D using dimensionality reduction techniques such as PCA, t-SNE, and UMAP with DBSCAN. These visualizations, presented through coordinated and interactive views and tailored glyphs, enable intuitive exploration of complex multivariate temporal patterns, identifying patterns’ similarities and uncover their potential correlations for a better interpretability of the AI outputs. The framework is demonstrated through a case study on power grid signal data, where it identifies multi-label grid event signatures, including faults and anomalies with diverse root causes. Additionally, novel metrics and visualizations are introduced to validate the models and assess the performance, efficiency, and consistency of latent maps generated by VAE, which have been utilized in prior studies for latent space cartography and used as a benchmark in this study, and the emerging TFT architecture under various configurations. These analyses provide actionable insights for model parameter tuning and reliability improvements. Comparative results highlight that TFT achieves shorter run times and superior scalability to diverse time-series data shapes compared to VAE. This work advances fault diagnosis in multivariate time series, fostering explainable AI to support critical system operations.

Explainable AI↗