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DOE OSTI2024

Isolation of individual Er quantum emitters in anatase TiO 2 on Si photonics

Defects and dopant atoms in solid state materials are a promising platform for realizing single photon sources and quantum memories, which are the basic building blocks of quantum repeaters needed for long distance quantum networks. In particular, trivalent erbium (Er 3+ ) is of interest because it couples C-band telecom optical transitions with a spin-based memory platform. In order to produce quantum repeaters at the scale required for quantum networks it is imperative to integrate these necessary building blocks with mature and scalable semiconductor processes. Here, in this work, we demonstrate the optical isolation of single Er 3+ ions in CMOS-compatible titanium dioxide (TiO 2 ) thin films monolithically integrated on a silicon-on-insulator photonics platform. Our results demonstrate an initial step toward the realization of a monolithically integrated and scalable quantum photonics package based on Er 3+ doped thin films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Excitation spectrum and low-temperature magnetism in the disordered defect-fluorite Ho2⁢Zr2⁢O7

In this work, we report on the thermomagnetic characterization and crystalline-electric field (CEF) energy scheme of the disordered defect-fluorite Ho2⁢Zr2⁢O7. This structural phase is distinguished by the coexistence of magnetic frustration and extensive disorder, with Ho3+ and Zr4+ sharing randomly the same 4⁢𝑎 site with even 50% occupancy, and an average 1/8 oxygen vacancy per unit cell. AC magnetic susceptibility measurements performed on powder samples down to 0.5 K revealed signs of slowing spin dynamics without glassy behavior, including a frequency dependent peak at ∼1K. Yet, no evidence for long-range magnetic order is found down to 200 mK in the specific heat. Inelastic neutron scattering measurements show a weak, low-lying CEF excitation around 2 meV, accompanied by a broad level centered at 60 meV. To fit our observations, we propose an approach to account for structural disorder in the crystal-field splitting of the non-Kramers Ho3+. Our model provides an explanation to the broadening of the high-energy, single-ion excitations and suggests that the zirconate ground-state wavefunction has zero magnetic moment. Through the breaking of local symmetry, structural disorder enables the magnetic response observed in Ho2⁢Zr2⁢O7, allowing the mixing of low-lying states at finite temperatures. Finally, we show that this scenario is in good agreement with the bulk properties reported in this work.

Gardner, Jason [ORNL] (ORCID:0000000278234072)↗

NASA NTRS1977

Absorption spectrum of Pb I between 1350 and 2041 A

The high resolution absorption spectrum of Pb I is reported between 1350 and 2041 A. Transitions are observed from the 6p2 (1/2,1/2)0, (3/2,1/2)1, and (3/2,1/2)2 levels to levels with J less than or equal to 2 associated with 6pns and 6pnd configurations. Energy levels have been determined with n(asterisk) values as high as 74. More than 500 spectral features and 370 odd parity energy levels are reported, a major part of which are new. These observations include five electric quadrupole transitions and 31 nuclear-spin-induced transitions from the Pb-207 isotope. Ionization limits of 59819.57 per cm and 73900.64 per cm have been determined for levels converging on the 6p 2P(1/2)O and 6p 2P(3/2)O levels of Pb II, respectively. An analysis of these data in terms of Lu-Fano graphical methods and multichannel quantum defect parametrization also is presented.

Brown, C. M.↗

DOE OSTI2025

Energy transfer between localized emitters in photonic cavities from first principles

Radiative and nonradiative resonant couplings between defects are ubiquitous phenomena in photonic devices used in classical and quantum information technology applications. In this work, we present a first-principles approach to enable quantitative predictions of the energy transfer between defects in photonic cavities, beyond the dipole-dipole approximation and including the many-body nature of the electronic states. As an example, we discuss the energy transfer from a dipolelike emitter to an 𝐹 center in MgO in a spherical cavity. We show that the cavity can be used to controllably enhance or suppress specific spin-flip and spin-conserving transitions. Specifically, we predict that an ∼10–100 enhancement in the resonant energy transfer rate can be gained in the case of the 𝐹 center in MgO at ∼10 nm distances from a dipolar source, using rather moderate cavity with quality factor 𝑄 ∼ 400. We also show that a similar suppression in the transfer rate can be achieved by off-tuning the cavity resonance relative to the emitter transition energy. The framework presented here is general and readily applicable to a wide range of devices where localized emitters are embedded in microspheres, core-shell nanoparticles, and dielectric Mie resonators. Hence, our approach paves the way to predict how to control energy transfer in quantum memories and in ultrahigh-density optical memories, and in a variety of quantum information platforms.

First-principles calculations↗

DOE OSTI2025

Vacancy-Dependent Diffusion Mechanism in Oxygen-Defective SrFeO 3 Perovskite Materials: First-Principles Density Functional Theory and Experimental Approach

Understanding oxygen diffusion at the atomic scale in SrFeO 3−δ perovskites is crucial for developing oxygen storage materials with optimal performance. Such materials are required to have high stability, corrosion resistance, and acceptable oxygen storage capacity at moderate operating temperatures and pressures. Here, in this study, we used first-principles density functional theory and thermogravimetric analysis to study the vacancy-dependent oxygen diffusion in oxygen-deficient SrFeO 3−δ (δ = 0, 0.065, 0.125, 0.25, 0.5) perovskites. The electronic structures, including the partial- and spin-resolved density of states, for different SrFeO 3−δ phases were calculated and compared with available experimental and theoretical results. By mapping the migration pathways, we investigated diffusion mechanisms and calculated the energy barriers for oxygen diffusion in cubic, orthorhombic, and brownmillerite phases of SrFeO 3−δ perovskites. Using the calculated energy barriers, we deduced the diffusion time scales and diffusion coefficients within SrFeO 3−δ . A diffusion coefficient on the order of 10 –8 m 2 /s was obtained for SrFeO 2.875 . We experimentally investigated the roles of temperature and oxygen partial pressures on the redox kinetics and deduced the kinetics rate and diffusion density, which agreed well with the calculated values for the density of diffusing oxygen vacancy in the lattice. Our results showed that the energy barrier tends to reduce at higher oxygen concentrations. Our results serve as an important guideline for designing oxygen storage materials with optimal redox kinetics.

chemical looping with oxygen uncoupling (CLOU)↗

NASA NTRS2001

Friction Stir Welding Development at NASA, Marshall Space Flight Center

Friction stir welding (FSW) is a solid state process that pan be used to join materials without melting. The process was invented by The Welding Institute (TWI), Cambridge, England. Friction stir welding exhibits several advantages over fusion welding in that it produces welds with fewer defects and higher joint efficiency and is capable of joining alloys that are generally considered non-weldable with a fusion weld process. In 1994, NASA-Marshall began collaborating with TWI to transform FSW from a laboratory curiosity to a viable metal joining process suitable for manufacturing hardware. While teamed with TWI, NASA-Marshall began its own FSW research and development effort to investigate possible aerospace applications for the FSW process. The work involved nearly all aspects of FSW development, including process modeling, scale-up issues, applications to advanced materials and development of tooling to use FSW on components of the Space Shuttle with particular emphasis on aluminum tanks. The friction stir welding process involves spinning a pin-tool at an appropriate speed, plunging it into the base metal pieces to be joined, and then translating it along the joint of the work pieces. In aluminum alloys the rotating speed typically ranges from 200 to 400 revolutions per minute and the translation speed is approximately two to five inches per minute. The pin-tool is inserted at a small lead angle from the axis normal to the work piece and requires significant loading along the axis of the tool. An anvil or reaction structure is required behind the welded material to react the load along the axis of the pin tool. The process requires no external heat input, filler material, protective shielding gas or inert atmosphere typical of fusion weld processes. The FSW solid-state weld process has resulted in aluminum welds with significantly higher strengths, higher joint efficiencies and fewer defects than fusion welds used to join similar alloys.

McGill, Preston↗

DOE OSTI2025

Single Crystals of Vanadium Oxides as a Lens for Understanding Structural and Electronic Phase Transformations, Ion Transport, Chemo-Mechanical Coupling, and Electrothermal Neuronal Emulation

Vanadium oxides cystallize in a diverse array of structures and compositions arising from the redox versatility of vanadium, variable covalency of V−O bonds, and myriad coordination geometries. Their open frameworks present abundant interstitial sites that enable insertion of guest-ions. In such compounds, V3d electron and spin localization and disorder couple strongly to structural preferences. The rich structural diversity manifests as a “rugged” free energy landscape with multiple interconvertible polymorphs. Such a landscape sets up structural, electronic, and magnetic transitions that underpin the promise of these materials as ion-insertion battery electrodes; compact primitives for brain-inspired computing, and heterogeneous catalysts. Here, we examine the structural and compositional diversity, electronic instabilities, defect dynamics, structure transformations, mechanical properties, and surface structure of vanadium oxides using single crystals as a distinctive lens. Single crystals enable the measurement of structure−function correlations without the ensemble and orientational averaging inevitable in polycrystalline materials. Their well-defined surfaces further enable examination of facet-dependent reactivity toward molecular adsorbates, ion fluxes, and lattice (mis)matched solids. We provide a comprehensive account of vanadium-oxide single-crystal studies, from delineation of common structural motifs to single-crystal growth techniques, topochemical modification strategies, mechanisms underpinning electronic instabilities, and implementation as electrothermal neurons and battery electrode materials.

Ponis, John [Texas A&M University, College Station↗

DOE OSTI2025

Characterization of chromium impurities in β -Ga2O3

Chromium is a common transition-metal impurity that is easily incorporated during crystal growth. It is perhaps best known for giving rise to the 694.3 nm (1.786 eV) emission in Cr-doped Al2O3, exploited in ruby lasers. Chromium has also been found in monoclinic gallium oxide, a wide-bandgap semiconductor being pursued for power electronics. In this work, we thoroughly characterize the behavior of Cr in Ga2O3 through theoretical and experimental techniques. β-Ga2O3 samples are grown with the floating zone method and show evidence of a sharp photoluminescence signal, reminiscent of ruby. We calculate the energetics of formation of Cr from first principles, demonstrating that Cr preferentially incorporates as a neutral impurity on the octahedral site. Cr possesses a quartet ground-state spin and has an internal transition with a zero-phonon line near 1.8 eV. By comparing the calculated and experimentally measured luminescence lineshape function, we elucidate the role of coupling to phonons and uncover features beyond the Franck–Condon approximation. The combination of strong emission with a small Huang–Rhys factor of 0.05 and a technologically relevant host material renders Cr in Ga2O3 attractive as a quantum defect.

Turiansky, Mark E. (ORCID:0000000291543582)↗

NASA NTRS2024

Presound: UAV Diagnostic System Enabled by Vibration-Based Machine Learning

A low-weight, inexpensive small unmanned aerial system (sUAS) that takes off, performs a mission, lands, and safely stows and recharges itself has myriad future applications ranging from agricultural imaging to last-mile package delivery. Likewise, Urban Air Mobility (UAM) systems will enable people to take air taxis from point to point in cities, rapidly moving commuters long distances without concern for road traffic and congestion. Fully electric aviation systems will be cleaner and quieter than ground transport. Cities could eliminate cars and buses, and convert roads to higher capacity bike and pedestrian throughways. Yet, for sUAS as well as UAM, system reliability and assurance is a limiting factor to deploying affordable autonomous flight systems. For this bright future of aviation to be realized, aircraft must be able to autonomously and accurately self-diagnose health issues both before takeoff and during flight. The GreenSight PreSound system is designed to identify defects on aircraft through intelligent analysis of vibration. It accomplishes this by measuring structural vibrations induced by the vehicle’s own propellers, and analyzing that data using a machine learning model that determines whether a defect is present. The PreSound system is designed to require no human oversight, and to operate across a wide array of vehicles through re-training of the model for each target aircraft. PreSound has been developed and seen limited early success using data collected from the GreenSight Dreamer sUAS, a 5lb quadrotor vehicle designed for aerial imaging applications. The final detection model, trained on data with props spinning at 50% throttle, achieves excellent performance with over 99% average accuracy in detecting blade damage using a single FFT vector input. It demonstrates the ability to generalize to new types of blade damage, correctly classifying a different type of blade damage with 98% accuracy. Full test pulses were classified with 100% accuracy, and in live testing, all sets of data during blade movement were classified accurately with over 95% confidence. When trained on in-flight data, the same model achieves an average accuracy of 85% in distinguishing between undamaged and blade-damaged states in flight. The authors believe that these accuracies show significant potential of this approach to expand unmanned flight safety, with significant potential benefits in accelerating Advanced Aerial Mobility (AAM) and UAM aviation applications.

UAS↗

NASA NTRS1986

Identification of the Ga interstitial in Al(x)Ga(1-x)As by optically detected magnetic resonance

A new optically detected magnetic resonance spectrum in Al(x)Ga(1-x)As is reported and assigned to native Ga interstitials. Luminescence-quenching signals were observed over the energy region from 0.75 to 1.1 eV. The optically detected magnetic resonance is nearly isotropic, with spin-Hamiltonian parameters g = 2.025 + or - 0.006, central hyperfine splitting A(Ga-69) = 0.050 + or - 0.001/cm, and A(Ga-71) = 0.064 + or - 0.001/cm for H near the 001 line. The strong hyperfine coupling denotes an electronic state of A1 symmetry, which current theories predict for the Ga interstitial but not the Ga antisite. The slight anisotropy probably indicates that the Ga(i) is paired with a second, unknown defect.

Kennedy, T. A.↗

DOE OSTI2026

Nanoscale Defects as Probes of Time-Reversal Symmetry Breaking

Nanoscale defects such as nitrogen-vacancy (NV) centers can serve as sensitive and noninvasive probes of electromagnetic fields and fluctuations from materials, which in turn can be used to characterize these systems. Here we specifically discuss how NV centers can probe time-reversal symmetry breaking (TRSB) phenomena in low-dimensional electronic systems. We argue that the difference in relaxation rates Γ$_{±\hat{z}}$ of NV centers starting from 𝑚 = ±1 spin states to the ground state with 𝑚 = 0 directly probes TRSB. The effect arises from the difference in the fluctuation spectrum of left- and right-polarized electromagnetic fields emanating from such materials. In the quantum Hall setting, the NV center experiences (nearly zero) large additional contribution to its relaxation due to the presence of the material when its magnetic dipole (anti)aligns with the external field. More generally, the difference in the relaxation rates is sensitive to the imaginary part of the wave-vector-dependent Hall conductivity. We argue that this can be used to determine the Hall viscosity, which can potentially distinguish candidate fractional quantum Hall states and be used to infer the pairing angular momentum in TRSB superconductors. We compute the average relaxation rate [Γ$_{+\hat{z}}$ + Γ$_{-\hat{z}}$] near thin film superconductors and find that it exhibits a Hebel-Slichter-like enhancement below 𝑇 𝑐 . The difference Γ$_{+\hat{z}}$ −Γ$_{-\hat{z}}$ also inherits this peak but is only nonzero for 𝑇 < 𝑇 𝑐 and only if the superconductivity is chiral. We provide concrete estimates for observing this effect in stacked twisted bismuth strontium calcium copper oxide flakes.

NV centers↗

NASA NTRS1976

The imaging photopolarimeter - The first extraterrestrial spin-scan imager

The paper describes the imaging photopolarimeter used to take close-ups of Jupiter from Pioneers 10 and 11. The instrument operates in a steerable spin-scan mode of operation, contains a 1 in. diameter, f/3.4 Maksutov telescope with a focal plane aperture whose size is selectable. The paper examines those aspects of the design that are substantially influenced by the unusual design constraints, such as choice of detector and method of steering the telescope, and demonstrates the image processing and display techniques used to create the images from the telemetry and correct them for distortion and other defects.

Swindell, W.↗

NASA NTRS2012

Anomaly Detection Techniques with Real Test Data from a Spinning Turbine Engine-Like Rotor

Online detection techniques to monitor the health of rotating engine components are becoming increasingly attractive to aircraft engine manufacturers in order to increase safety of operation and lower maintenance costs. Health monitoring remains a challenge to easily implement, especially in the presence of scattered loading conditions, crack size, component geometry, and materials properties. The current trend, however, is to utilize noninvasive types of health monitoring or nondestructive techniques to detect hidden flaws and mini-cracks before any catastrophic event occurs. These techniques go further to evaluate material discontinuities and other anomalies that have grown to the level of critical defects that can lead to failure. Generally, health monitoring is highly dependent on sensor systems capable of performing in various engine environmental conditions and able to transmit a signal upon a predetermined crack length, while acting in a neutral form upon the overall performance of the engine system.

Abdul-Aziz, Ali↗

DOE OSTI2024

Data-Driven Compression of Electron-Phonon Interactions

First-principles calculations of electron interactions in materials have seen rapid progress in recent years, with electron-phonon ( e − ph ) interactions being a prime example. However, these techniques use large matrices encoding the interactions on dense momentum grids, which reduces computational efficiency and obscures interpretability. For e − ph interactions, existing interpolation techniques leverage locality in real space, but the high dimensionality of the data remains a bottleneck to balance cost and accuracy. Here we show an efficient way to compress e − ph interactions based on singular value decomposition (SVD), a widely used matrix and image compression technique. Leveraging (un)constrained SVD methods, we accurately predict material properties related to e − ph interactions—including charge mobility, spin relaxation times, band renormalization, and superconducting critical temperature—while using only a small fraction (1%–2%) of the interaction data. These findings unveil the hidden low-dimensional nature of e − ph interactions. Furthermore, they accelerate state-of-the-art first-principles e − ph calculations by about 2 orders of magnitude without sacrificing accuracy. Our Pareto-optimal parametrization of e − ph interactions can be readily generalized to electron-electron and electron-defect interactions, as well as to other couplings, advancing quantitative studies of condensed matter. Published by the American Physical Society 2024

Physics↗

NASA NTRS1998

Photonic and Opto-Electronic Applications of Polydiacetylene Films Photodeposited from Solution and Polydiacetylene Copolymer Networks

Polydiacetylenes (PDAS) are attractive materials for both electronic and photonic applications because of their highly conjugated electronic structures. They have been investigated for applications as both one-dimensional (linear chain) conductors and nonlinear optical (NLO) materials. One of the chief limitations to the use of PDAs has been the inability to readily process them into useful forms such as films and fibers. In our laboratory we have developed a novel process for obtaining amorphous films of a PDA derived from 2-methyl4-nitroaniline using photodeposition with Ultraviolet (UV) light from monomer solutions onto transparent substrates. Photodeposition from solution provides a simple technique for obtaining PDA films in any desired pattern with good optical quality. This technique has been used to produce PDA films that show potential for optical applications such as holographic memory storage and optical limiting, as well as third-order NLO applications such as all-optical refractive index modulation, phase modulation and switching. Additionally, copolymerization of diacetylenes with other monomers such as methacrylates provides a means to obtain materials with good processibility. Such copolymers can be spin cast to form films, or drawn by either melt or solution extrusion into fibers. These films or fibers can then be irradiated with UV to photopolymerize the diacetylene units to form a highly stable cross-linked PDA-copolymer network. If such films are electrically poled while being irradiated, they can achieve the asymmetry necessary for second-order NLO applications such as electro-optic switching. On Earth, formation of PDAs by the above mentioned techniques suffers from defects and inhomogeneities caused by convective flows that can arise during processing. By studying the formation of these materials in the reduced-convection, diffusion-controlled environment of space we hope to better understand the factors that affect their processing, and thereby, their nature and properties. Ultimately it may even be feasible to conduct space processing of PDAs for technological applications.

Paley, Mark S.↗

NASA NTRS2002

Ultrasonic Resonance Spectroscopy of Composite Rims for Flywheel Rotors

Flywheel energy storage devices comprising multilayered composite rotor systems are being studied extensively for utilization in the International Space Station. These composite material systems were investigated with a recently developed ultrasonic resonance spectroscopy technique. The ultrasonic system employs a continuous swept-sine waveform and performs a fast Fourier transform (FFT) on the frequency response spectrum. In addition, the system is capable of equalizing the amount of energy at each frequency. Equalization of the frequency spectrum, along with interpretation of the second FFT, aids in the evaluation of the fundamental frequency. The frequency responses from multilayered material samples, with and without known defects, were analyzed to assess the capabilities and limitations of this nondestructive evaluation technique for material characterization and defect detection. Amplitude and frequency changes were studied from ultrasonic responses of thick composite rings and a multiring composite rim. A composite ring varying in thickness was evaluated to investigate the full thickness resonance. The frequency response characteristics from naturally occurring voids in a composite ring were investigated. Ultrasonic responses were compared from regions with and without machined voids in a composite ring and a multiring composite rim. Finally, ultrasonic responses from the multiring composite rim were compared before and after proof spin testing to 63,000 rpm.

Harmon, Laura M.↗

DOE OSTI2026

Recent efforts of vapour-phase strategies for EUV resist toward high- and hyper-NA extreme ultraviolet lithography

Extreme ultraviolet lithography (EUVL, λ = 13.5 nm) is critical for sub-1 nm technology nodes but remains constrained by inherent trade-offs among resolution, line-edge roughness (LER), and sensitivity. Stochastic effects originating from photon shot noise, low-energy secondary electron blur, and the random distribution of resist components further limit its advancement toward high numerical-aperture (NA, NA = 0.55) and hyper-NA (NA ≥0.75) EUVL. While the optimization of spin-on chemically amplified resists (CARs) continues, metal-oxide resists (MORs) have emerged as strong candidates for next-generation EUVL by incorporating metals with high EUV absorption coefficients, which enhances both resist sensitivity and etch resistance during pattern transfer. Besides spin-coating, recent advances in vapour-phase techniques, such as vapour-phase infiltration (VPI), chemical vapour deposition (CVD), and molecular atomic layer deposition (MALD), offer promising pathways to achieve new resist platforms, such as dry resists, that satisfy the stringent thickness and uniformity requirements of next-generation EUVL. These methods enable the direct incorporation of metal species into existing resist matrices or the formation of hybrid inorganic–organic resist platforms, thereby improving film uniformity, etch durability, and pattern fidelity while mitigating stochastic defects. This review highlights the latest advancements in vapour-phase-synthesized EUV resists, emphasizing material design, lithographic performance, and the underlying exposure mechanisms. Although still emerging, vapour-phase strategies are paving the way for an all-dry integration framework that could improve EUV patterning workflows and meet the demands of future technology nodes.

36 MATERIALS SCIENCE↗

NASA NTRS1979

Material science and solid state physics studies with positive muon spin precession

The hyperfine field on the muon, B sub hf, at interstitial sites in dilute Fe(Al) alloys was measured for four different concentrations of Al and as a function of temperature by the muon spin rotation method. The magnitude of B sub hf, which is negative, decreases at rates ranging from 0.09 + or - 0.03% per at.% Al at 200 K to an asymptotic limit of 0.35 + or - far above 440 K. This behavior shows that sites near the Al impurity are weakly repulsive to the muon, with an interaction potential of 13 + or - 3 meV. In order to fit the temperature dependence of the hyperfine field, it is necessary to hypothesize the existence of a small concentration of unidentified defects, possibly dislocations, which are attractive to the muon. Although the Al impurity acts as a non-magnetic hole in the Fe lattice, the observed decrease in B sub hf is only 35% of the decrease in the bulk magnetization. It is concluded that B sub hf is determined mainly by the enhanced screening of conduction electrons in Fe and Fe(Al). Since the influence of the Al impurity on the neighboring Fe monents is very small, most of the change in B sub hf is therefore attributed to the increase in conduction electron polarization of the Al impurity.

Stronach, C. E.↗