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DOE OSTI2025

An NV − center in magnesium oxide as a spin qubit for hybrid quantum technologies

Recent predictions suggest that oxides, such as MgO and CaO, could serve as hosts of spin defects with long coherence times and thus be promising materials for quantum applications. However, in most cases, specific defects have not yet been identified. Here, by using a high-throughput first-principles framework and advanced electronic structure methods, we identify a negatively charged complex between a nitrogen interstitial and a magnesium vacancy in MgO with favorable electronic and optical properties for hybrid quantum technologies. We show that this NV − center has stable triplet ground and excited states, with singlet shelving states enabling optical initialization and spin-dependent readout. We predict several properties, including absorption, emission, and zero-phonon line energies, as well as zero-field splitting tensor, and hyperfine interaction parameters, which can aid in the experimental identification of this defect. Our calculations show that due to a strong pseudo-Jahn Teller effect and low-frequency phonon modes, the NV − center in MgO is subject to a substantial vibronic coupling. We discuss design strategies to reduce such coupling and increase the Debye-Waller factor, including the effect of strain and the localization of the defect states. We propose that the favorable properties of the NV − defect, along with the technological maturity of MgO, could enable hybrid classical-quantum applications, such as spintronic quantum sensors and single qubit gates.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Identification of a network of nonlinear interactions as a mechanism triggering the onset of edge localized modes

Edge localized modes (ELMs) remain a critical issue for the lifetime of in-vessel components of fusion reactors such as ITER. We study ELMs triggered when the pedestal parameters are below the peeling-ballooning limit. These ELMs occur while the pedestal recovers after an ELM crash. We identify a mechanism by which a non-linear perturbation involving many active triads—a network of non-linear interactions – leads to the triggering of these ELMs. Each active triad leads to the non-linear transfer of energy between three waves, such that the network of non-linear interactions lead to a transfer of energy between many waves. The triggering of this non-linear perturbation systematically coincides with a pedestal perturbation induced by the neutral beam injection beams and localized near the magnetic surface of safety factor q = 5. Among the non-linear interactions detected during the ELM by a bi-coherence analysis, the most active triad involves a slow frequency that is qualitatively consistent with a geodesic acoustic mode located at the same location, i.e., near the q = 5 surface.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

Quasiparticle excitations in a one-dimensional interacting topological insulator: Application for dopant-based quantum simulation

Here, we study the effects of electron-electron interactions on the charge excitation spectrum of the spinful Su-Schrieffer-Heeger (SSH) model, a prototype of a one-dimensional bulk obstructed topological insulator. In view of recent progress in the fabrication of dopant-based quantum simulators we focus on experimentally detectable signatures of interacting topology in finite lattices. To this end we use Lanczos-based exact diagonalization to calculate the single-particle spectral function in real space which generalizes the local density of states to interacting systems. Its spatial and spectral resolution allows for the direct investigation and identification of edge states. By studying the noninteracting limit, we demonstrate that the topological in-gap states on the boundary are robust against both finite-size effects as well as random bond and onsite disorder which suggests the feasibility of simulating the SSH model in engineered dopant arrays in silicon. While edge excitations become zero-energy spinlike for any finite interaction strength, our analysis of the spectral function shows that the single-particle charge excitations are gapped out on the boundary. Despite the loss of topological protection, we find that these edge excitations are quasiparticlelike as long as they remain within the bulk gap. Above a critical interaction strength of U c ≈5t these quasiparticles on the boundary lose their coherence which is explained by the merging of edge and bulk states. This is in contrast to the many-body edge excitations which survive the limit of strong coupling, as established in the literature. Our findings show that for moderate repulsive interactions the nontrivial phase of the interacting SSH model can be detected through remnant signatures of topological single-particle states using single-particle local measurement techniques such as scanning tunneling spectroscopy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Towards Content Authenticity: Multimodal Fake News Detection and AI-Generated Text Identification

In today’s digital world, the spread of fake news and the rise of AI-generated text have become major threats to content authenticity and public trust. This thesis addresses both challenges through two complementary research directions: detecting fake news using multimodal features, and identifying AI-generated text using semantic and structural reasoning. The first part of the work focuses on fake news detection by introducing a novel model that combines text and image features through a unique rotational attention mechanism. Unlike traditional attention methods, this approach rotates the roles of query, key, and value across modalities to capture deeper interactions. Additionally, the model incorporates external domain information by linking news posts to top-ranked websites from Google search results, which helps assess the credibility of content based on its broader web context. This results in a more reliable and accurate fake news detection system that outperforms existing state-of-the-art methods. The second part presents SGG-ATD, a new framework for detecting AI-generated text. It uses masked language modeling to measure sentence coherence, followed by constructing a graph where keywords—both original and predicted—are connected based on semantic and contextual similarity. A Graph Convolutional Network (GCN) is then used to learn structural relationships within the text for final classification. Experimental results demonstrate that SGG-ATD achieves high F1-scores and consistently outperforms strong baselines. This method contributes to robust AI text detection, supporting accountability and resilience against AI-driven misinformation.

Gupta, Nidhi↗

DOE OSTI2025

Single-shot in-line x-ray phase-contrast imaging of void-shockwave interactions in fusion energy materials

Recent breakthroughs in nuclear fusion, specifically the report of reactions exceeding scientific breakeven at the National Ignition Facility (NIF), highlight the potential of inertial fusion energy (IFE) as a sustainable and virtually limitless energy source. However, further progress in IFE requires characterization of defects in ablator materials and how they affect fuel capsule compression. Voids within the ablator can degrade energy yield, but their impact on the density distribution has primarily been studied through simulations, with limited high-resolution experimental validation. To address this, we used the x-ray free-electron laser (XFEL) at the matter in extreme conditions (MECs) instrument at the Linac coherent light source (LCLS) to capture 2D x-ray phase-contrast (XPC) images of a void-bearing sample with a composition similar to inertial confinement fusion (ICF) ablators. By driving a compressive shockwave through the sample using MEC's long-pulse laser system, we analyzed how voids influence shockwave propagation and density distribution during compression. To quantify this impact, we extracted phase information using two phase retrieval algorithms. First, we applied the contrast transfer function (CTF) method, paired with Tikhonov regularization and a fast optimization approach to generate an initial phase estimate. We then refined the result using a projected gradient descent (PGD) method that works directly with the sample's refractive index. Comparing these results with radiation adaptive grid Eulerian (xRAGE) radiation hydrodynamic simulations enables identification of model validation needs or improvements. By calculating phase maps in situ, it becomes possible to reconstruct areal density maps, improving understanding of laser-capsule interactions and advancing IFE research.

Hodge, D. S. [Colorado State Univ., Fort Collins, ↗

DOE OSTI2020

Strong spin–orbit quenching via the product Jahn–Teller effect in neutral group IV qubits in diamond

Abstract Artificial atom qubits in diamond have emerged as leading candidates for a range of solid-state quantum systems, from quantum sensors to repeater nodes in memory-enhanced quantum communication. Inversion-symmetric group IV vacancy centers, comprised of Si, Ge, Sn, and Pb dopants, hold particular promise as their neutrally charged electronic configuration results in a ground-state spin triplet, enabling long spin coherence above cryogenic temperatures. However, despite the tremendous interest in these defects, a theoretical understanding of the electronic and spin structure of these centers remains elusive. In this context, we predict the ground-state and excited-state properties of the neutral group IV color centers from first principles. We capture the product Jahn–Teller effect found in the excited state manifold to second order in electron–phonon coupling, and present a nonperturbative treatment of the effect of spin–orbit coupling. Importantly, we find that spin–orbit splitting is strongly quenched due to the dominant Jahn–Teller effect, with the lowest optically-active 3 E u state weakly split into m s -resolved states. The predicted complex vibronic spectra of the neutral group IV color centers are essential for their experimental identification and have key implications for use of these systems in quantum information science.

Materials Science↗

DOE OSTI2024

High-throughput single-cell sorting by stimulated Raman-activated cell ejection

Raman-activated cell sorting isolates single cells in a nondestructive and label-free manner, but its throughput is limited by small spontaneous Raman scattering cross section. Coherent Raman scattering integrated with microfluidics enables high-throughput cell analysis, but faces challenges with small cells (<3 μm) and tissue sections. Here, we report stimulated Raman-activated cell ejection (S-RACE) that enables high-throughput single-cell sorting by integrating stimulated Raman imaging, in situ image decomposition, and laser-induced cell ejection. S-RACE allows ejection of live bacteria or fungi guided by their Raman signatures. Furthermore, S-RACE successfully sorted lipid-richRhodotorula glutiniscells from a cell mixture with a throughput of ~13 cells per second, and the sorting results were confirmed by downstream quantitative polymerase chain reaction. Beyond single cells, S-RACE shows high compatibility with tissue sections. Incorporating a closed-loop feedback control circuit further enables real-time SRS imaging-identification-ejection. In summary, S-RACE opens exciting opportunities for diverse single-cell sorting applications.

Science & Technology - Other Topics↗

DOE OSTI2022

Creep Behavior and Phase Equilibria in Model Precipitate Strengthened Alumina-Forming Austenitic Alloys

Abstract Creep-rupture behavior and microstructural response in alumina-forming austenitic (AFA) alloys with two different precipitation strengthening mechanisms, “Laves-phase + M 23 C 6 carbide” and “coherent L1 2 γ′-Ni 3 (Al,Ti),” were explored as “model” cases of multi-phase, multi-scale heat-resistant AFA alloys for 650–750°C use. These alloys will be used to guide and verify computational alloy design and life-prediction modeling under an on-going eXtremeMAT project through the Office of Fossil Energy and Carbon Management, US Department of Energy. Computational thermodynamics were used to design and predict the amounts of strengthening and deteriorating secondary phases at 750°C. Creep-rupture lives of the alloys tested at 750°C and 100 MPa were in a range of 4000–9000 h, and the microstructure at the gage/grip after creep-rupture testing was compared with isothermally aged alloys for 1500 h, as well as the calculated phases. Detailed microstructure characterization includes phase identification, volume fraction measurement, and compositional analysis, which were correlated with the creep-rupture properties. High-temperature oxidation resistance was also screened and compared with commercial, chromia-forming heat-resistant steels. These model alloys also provide the basis for further design and optimization of next generation AFA alloys with improved creep resistance.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Acoustic Observations of the OSIRIS-REx Sample Return Capsule Re-Entry from Wendover Airport

The Origins, Spectral Interpretation, Resource Identification, and Security‐Regolith Explorer sample return capsule (SRC) re‐entered the Earth’s atmosphere at hypersonic speeds from interplanetary space on 24 September 2023. The current work reports on 18 ground‐based acoustic sensors deployed at Wendover Airport, the same location that the Genesis and Stardust SRC re‐entries were recorded. Four different sensors (Chaparral Physics, Gem, Wilson Engineering Research and Development [WERD], and RedVox) were deployed in close proximity to compare their performance. All the sensors captured an N‐wave signal associated with the SRC re‐entry shock wave followed by a broadband coda. The Chaparral Physics array served as the high‐fidelity reference measurement. The N‐wave signal had a peak‐to‐peak amplitude of 4.07 Pa with a fundamental frequency of 4.98 Hz from 167.5° measured clockwise from north, nearly perpendicular to the SRC trajectory. In addition, high coherence in the coda was shown to be associated reflections from the surrounding mountains. In general, the more economical sensors (Gem, WERD, and RedVox) produced results that were consistent with these observations and sensor specifications. Beamforming with these single sensors arranged as an array showed agreement with the high‐fidelity array to within a couple of degrees. Furthermore, the current high‐fidelity results were compared with the measurements during the Genesis and Stardust SRC re‐entries. All three entries produced a broadband fundamental peak at a frequency that was inversely related to the SRC diameter as well as evidence of reflections from the surrounding topography.

KC, Real J. [Oklahoma State University, Stillwater↗

DOE OSTI2021

Spatially co-registered wide-field nonlinear optical imaging of living and complex biosystems in a total internal reflection geometry

Nonlinear optical microscopy that leverages an objective based total internal reflection (TIR) excitation scheme is an attractive means for rapid, wide-field imaging with enhanced surface sensitivity. Through select combinations of distinct modalities, one can, in principle, access complementary chemical and structural information for various chemical species near interfaces. Here, we report a successful implementation of such a wide-field nonlinear optical microscope system, which combines coherent anti-Stokes Raman scattering (CARS), two-photon fluorescence (TPF), second harmonic generation (SHG), and sum frequency generation (SFG) modalities on the same platform. The intense optical fields needed to drive these high order nonlinear optical processes are achieved through the use of femtosecond pulsed light in combination with the intrinsic field confinement induced by TIR over a large field of view. The performance of our multimodal microscope was first assessed through the experimental determination of its chemical fidelity, intensity and polarization dependences, and spatial resolution using a set of well-defined model systems. Subsequently, its unique capabilities were validated through imaging complex biological systems, including Hydrangea quercifolia pollen grains and Pantoea sp. YR343 bacterial cells. Specifically, the spatial distribution of different molecular groups in the former was visualized via vibrational contrast mechanisms of CARS, whereas co-registered TPF imaging allowed the identification of spatially localized intrinsic fluorophores. We further demonstrate the feasibility of our microscope for wide-field CARS imaging on live cells through independent characterization of cell viability using spatially co-registered TPF imaging. Overall, this approach to TIR enabled wide-field imaging is expected to provide new insights into bacterial strains and their interactions with other species in the rhizosphere in a time-resolved and chemically selective manner.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

Study of the Mu2e sensitivity to the $\mu^-\rightarrow e^+$ conversion process

The Mu2e experiment at Fermilab (Batavia, IL) will search for the coherent neutrinoless conversion of a muon into an electron in the electric field of an aluminum atom. The conversion process results in a monochromatic electron with energy slightly below the muon rest mass ($E_e= 104.97$ MeV). The experiment goal is to improve the previous measurement by four orders of magnitude and reach a single event sensitivity of $3 \times 10^{-17} $ on the conversion rate with respect to the muon capture rate. \\ The experiment will deliver a very intense pulsed negative muon beam to an aluminum target to achieve a total number of $10^{18}$ stopped muons in three years of running. Production and transport of the muons are accomplished with a sophisticated magnetic system comprised of a Production, a Transport and a Detector solenoid, with the last one hosting a Straw-tube Tracker and a Crystal Calorimeter. The entire detector region is surrounded by a Cosmic Ray Veto system. Mu2e is und er construction at the Muon Campus of Fermilab. \\ The INFN italian group is responsible for the design and construction of the crystal calorimeter, which plays a crucial role in the Mu2e measurement, providing particle identification capabilities fundamental for the rejection of the different background sources that can mimic a conversion electron. The calorimeter information allows also to improve the tracking performances it provides a fast standalone trigger for the experiment.\\ After a long R\&D phase, the final drawings see a calorimeter comprised of 1348 pure CsI crystals arranged in two annular disks. Each crystal is readout by two custom UV-extended Silicon Photomultipliers (SiPMs). Performances of the selected components were verified with an electron beam test, carried out in 2017 at the Beam Test Facility (BTF) at the National Laboratories of Frascati, on a large size prototype of 51 crystals and 102 SiPMs, confirming excellent energy ($\sigma_{E}/E = \mathcal{O }(10\%)$) and timing ($\sigma_{T} <500$ ps) resolutions in a! greement with the Mu2e specifications.\\ In the first chapters of this thesis, I describe my involvement in the calorimeter activities, with particular emphasis on the data analysis of the prototype energy response and resolution, that I was personally leading. Moreover, a description of the tuning of the simulation and the careful data-MC comparison is also reported.\\ An auxiliary measurement that can be performed with Mu2e is the search for a Lepton Number Violation (LNV) process where the negatively charged muon converts, without neutrinos, into a positron, $\mu ^{-} +N(A,Z) \rightarrow $ e$^+ +N(A,Z-2)$. At the moment of writing, Neutrinoless Double Beta Decay (0$\nu \beta \beta$) has set the most stringent limit on the LNV processes (T$^{0\nu \beta \beta}_{1/2} > 1.1 \times 10^{26} $ yr at 90$\%$ CL) with the GERDA experiment. In 0$\nu \beta \beta$ a pair of free electrons is created in the transformation from a nucleus $(A, Z)$ into its daughter $(A, Z + 2)$, namely: $(A,Z)\rightarrow (A, Z+2) =2 e^-$. Similar transitions could proceed through the emission of a pair of positrons, double electron capture (EC), or EC and single emission of a positron, with the nucleus changing from $(A, Z)$ to $(A, Z - 2)$. All these variations are equally interesting when discussing of new Physics, since they all manifest a non-conservation of the number of leptons.\\ Moreover, recent studies show that, because of flavor effect, off-diagonal processes, such as the $\mu^- -e^+$ conversion, can have their rate enhanced with respect to processes occurring in the $e-e$ sector.\\ Mu2e will search for $\mu^- + Al(27,13) \rightarrow e^+ +Na(27,11)$, only considering ground state transition, producing a conversion positron with energy $E_{e^+}= 92.32 $ MeV.\\ This thesis is focused on this search. In particular, I developed an algorithm to account for the radiative corrections to be applied to the conversion positrons that resulted in a few percent reduction in s ignal acceptance.\\ One of the most prominent background to ! this sear! ch is the Radiative Muon Capture (RMC) $ \mu+ N(Z,A)\rightarrow \gamma + \nu_{\mu} + N(Z-1,A)$. The produced photon can convert, virtually or in the detector materials (in the following referred as internal or external conversion respectively) in an electron-positron pair, producing positrons with energies approaching the expected conversion energy. Experimental results from previous experiments indicate the RMC endpoint ($\kmax$) to be of $\sim$ 90 MeV. A precise modeling of this background is relevant due to the proximity of the photon spectrum endpoint to the positron conversion energy. The calorimeter group is obviously interested to reconstruct the RMC distribution having also the opportunity to improve the current knowledge of the process. \\ A toy MC has been developed to evaluate the number of $e^+$ from external RMC background in the signal window. Knowing this value and ev...

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2024

Exploring New Diamond Surfaces with Precision Chemistry and Quantum Spectroscopy

Point defects in diamond known as color centers are a promising platform for quantum sensing. As atom-like systems, they can exhibit excellent spin coherence and can be manipulated with light. As solid-state defects, they can be produced at high densities and be incorporated into scalable devices. Diamond is a uniquely excellent host; it has a large band gap, can be synthesized with sub-ppb impurity concentrations, and can be isotopically purified to eliminate magnetic noise from nuclear spins. Specifically, the nitrogen vacancy (NV) center has been demonstrated to be a highly sensitive, non-invasive magnetic probe capable of resolving the magnetic field of a single electron spin with nanometer spatial resolution. However, the development of NV centers and other color centers in diamond as a quantum platform crucially relies on developing methods to functionalize and process diamond surfaces. Diamond is the hardest material, making polishing and processing challenging, and diamond surfaces are inert and sterically hindered, making them notoriously difficult to chemically terminate and functionalize. Our approach is to discover new surface chemistries for diamond by combining multimodal surface spectroscopy with NV-based quantum spectroscopy to carefully characterize the diamond surface. We have developed a suite of techniques for characterizing the diamond surface using rapid tools for reaction screening and detailed surface spectroscopy tools for definitive identification of the surface bonding.

36 MATERIALS SCIENCE↗

DOE OSTI2025

X-ray Diffraction Studies of Single-Crystal Materials for Broad Battery Applications

Single-crystal materials have attracted growing interest in battery research due to their well-defined crystallographic orientation, absence of grain boundaries, and enhanced mechanical and electrochemical stability. This Review provides a comprehensive overview of recent advances in the synthesis, structural evolution, and performance optimization of single-crystal electrodes and solid electrolytes. Particular focus is placed on the application of advanced X-ray diffraction (XRD) techniques, including operando synchrotron diffraction, reciprocal space mapping, and Bragg coherent diffraction imaging, which have enabled in-depth investigations of lattice strain, cation disorder, phase transitions, and defect formation. Representative case studies across Ni-rich layered oxides, spinel-type cathodes, and garnet-based electrolytes are examined to highlight the structural features unique to single crystals. Additionally, the synergistic integration of XRD with machine learning, tomography, and spectroscopy is discussed as a powerful direction for real-time analysis and predictive modeling. Furthermore, these insights provide critical guidance for the rational design of high-performance single-crystal materials in lithium, sodium, and solid-state battery systems.

25 ENERGY STORAGE↗