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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 55 records · Page 3

Coherent control of strongly interacting spins in the solid-state

The major goal of this project is to develop coherent interacting spin systems in the solid state, based on rare earth ions. By leveraging the ability to controllably incorporate rare earth ions such as Er into a solid-state host, and maintain individual-ion addressability below the diffraction limit based on inhomogeneous broadening, we aim to create strongly interacting electron spin clusters with individual-site control. Performing spectroscopy of these strongly interacting systems will shed light on their fundamental properties, as well as enable applications to quantum information science, in particular quantum networks that are also enabled by a telecom-band spin-photon interface in Er.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Optical quantum nondemolition measurement of a single rare earth ion qubit

Optically-interfaced spins in the solid state are a promising platform for quantum technologies. A crucial component of these systems is high-fidelity, projective measurement of the spin state. Here, we demonstrate single-shot spin readout of a single rare earth ion qubit, Er3+, which is attractive for its telecom-wavelength optical transition and compatibility with silicon nanophotonic circuits. In previous work with laser-cooled atoms and ions, and solidstate defects, spin readout is accomplished using fluorescence on an optical cycling transition; however, Er3+ and other rare earth ions generally lack strong cycling transitions. We demonstrate that modifying the electromagnetic environment around the ion can increase the strength and cyclicity of the optical transition by several orders of magnitude, enabling single-shot quantum nondemolition readout of the ion’s spin with 94.6% fidelity. We use this readout to probe coherent dynamics and relaxation of the spin.

42 ENGINEERING↗

Huzinaga projection embedding for efficient and accurate energies of systems with localized spin-densities

We demonstrate the accuracy and efficiency of the restricted open-shell and unrestricted formulation of the absolutely localized Huzinaga projection operator embedding method. Restricted open-shell and unrestricted Huzinaga projection embedding in the full system basis is formally exact to restricted open-shell and unrestricted Kohn–Sham density functional theory, respectively. By utilizing the absolutely localized basis, we significantly improve the efficiency of the method while maintaining high accuracy. Furthermore, the absolutely localized basis allows for high accuracy open-shell wave function methods to be embedded into a closed-shell density functional theory environment. The open-shell embedding method is shown to calculate electronic energies of a variety of systems to within 1 kcal/mol accuracy of the full system wave function result. For certain highly localized reactions, such as spin transition energies on transition metals, we find that very few atoms are necessary to include in the wave function region in order to achieve the desired accuracy. This extension further broadens the applicability of our absolutely localized Huzinaga level-shift projection operator method to include open-shell species. Here, we apply our method to several representative examples, such as spin splitting energies, catalysis on transition metals, and radical reactions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE Early Career: Elucidating Chirality-induced Magnetism and Magnetoelectric Functionalities in Layered Chiral Hybrid Metal Halide Perovskites

This final report summarizes the research conducted under the DOE Early Career Award DE SC0020992, which aimed to elucidate the fundamental origins of chirality-induced spin selectivity and magnetoelectric functionalities in 2D chiral hybrid metal halide systems. By integrating spin-orbitronics with magneto-optics, this project successfully pioneered new paradigms for controlling spin and orbital degrees of freedom via chirality in solution-processed hybrid organic-inorganic semiconductors.

36 MATERIALS SCIENCE↗

Theories and Constraints for Massive Higher Spins (Final Technical Report)

The goal of this project was to develop methods for constraining the scattering amplitudes of interacting theories containing massive higher spin particles, and to apply these methods to search for, constrain, and apply theories containing massive high spins. During the 3 year term of the project, 15 papers containing results from the project were published in peer reviewed journals. Highlights of these results include: proofs of the best possible strong coupling scales for theories with massive spin 2 particles, causality constraints on couplings in such theories, the discovery of new effective field theories with extended shift symmetries on curved space, the discovery of a new symmetry of the decoupling limit of massive gravity, a study of the possible shapes of graviton non-gaussianities during inflation, classification results of supersymmetric partially massless fields, and the development of the geometric bootstrap, a novel method to generate new mathematical results about the spectrum of various Laplacian operators on closed Einstein manifolds.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Spin-Coherent Transport under Strong Spin-Orbit Interaction (Final Technical Report)

The major goals of the project consisted of acquiring insight in spin-dependent quantum coherent electronic transport phenomena arising from spin-orbit interaction, via experiments on semiconductor heterostructures and thin film semimetals patterned into mesoscopic and nanoscale geometries. The solid-state physics findings contain insight potentially useful for the creation of new quantum states of matter, for spin operations in quantum information processing, for future spin electronics, and for other future functionalities of power-saving electronic devices. The subject was of fundamental interest, but was also of long-term applied interest for quantum devices, spintronics devices, and general electronic devices. The experiments were conducted by low-temperature electronic magnetotransport in nanoscale structures of length scales similar to the quantum phase- and spin-coherence lengths and the carrier mean-free paths in the materials. Emphasis was placed on quantum coherence and spin coherence, to understand coherent spin-dependent electronic processes, on transport of electrons with very long mean-free path (ballistic transport), on the transfer of electron spin to nuclear spin (dynamic nuclear spin polarization in bismuth), and on the study of materials with quantum states emerging from spin-orbit interaction and electron-electron interaction (bismuth iridates). In two-dimensional electron systems in quantum wells of the narrow-bandgap semiconductors InAs and InGaAs the objectives included the characterization of quantum states arising from the Aharonov-Casher quantum-mechanical phase as an electromagnetic dual of the Aharonov-Bohm phase. Objectives also included quantum electronic transport at the mesoscopic scale on the semimetal bismuth in thin film form, and particularly on its strongly spin-orbit coupled surface states. An almost-strain-free method was developed to grow high-quality bismuth thin films. Devices fabricated on these films were then used to study a novel nuclear spin torque, whereby the bismuth carrier spin was transferred to the bismuth nuclei by the agency of both spin-orbit interaction and hyperfine interaction. Aspects of ballistic transport were studied in GaAs/AlGaAs heterostructures of very high mobility, and a hitherto unsuspected similarity was discovered between ballistic transport and hydrodynamic transport, of potential use in future power-saving electronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Variational study of the Kitaev-Heisenberg-Gamma model

Here we compute the low-energy excitation spectrum and the dynamical spin structure factor of the Kitaev-Heisenberg-Gamma model through a variational approach based on the exact fractionalized excitations of the pure Kitaev honeycomb model. This novel approach reveals the physical reason for the asymmetric stability of the Kitaev spin liquid phases around the ferromagnetic and antiferromagnetic Kitaev limits. Moreover, we demonstrate that the fractionalized excitations form bound states in specific regions of each Kitaev spin liquid phase and that certain phase transitions induced by Heisenberg and Gamma interactions are driven by the condensation of such a bound state. Remarkably, this bound state appears as a sharp mode in the dynamical spin structure factor, while its condensation patterns at the appropriate phase transitions provide a simple explanation for the magnetically ordered phases surrounding each Kitaev spin liquid phase.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Mirror-symmetry violation in bound nuclear ground states

Conservation laws are deeply related to any symmetry present in a physical system. Analogously to electrons in atoms exhibiting spin symmetries, it is possible to consider neutrons and protons in the atomic nucleus as projections of a single fermion with an isobaric spin (isospin) of t = 1/2. Every nuclear state is thus characterized by a total isobaric spin T and a projection T z —two quantities that are largely conserved in nuclear reactions and decays. A mirror symmetry emerges from this isobaric-spin formalism: nuclei with exchanged numbers of neutrons and protons, known as mirror nuclei, should have an identical set of states, including their ground state, labelled by their total angular momentum J and parity π. In this work, we report evidence of mirror-symmetry violation in bound nuclear ground states within the mirror partners strontium-73 and bromine-73. We find that a J π = 5/2 - spin assignment is needed to explain the proton-emission pattern observed from the T = 3/2 isobaric-analogue state in rubidium-73, which is identical to the ground state of strontium-73. Therefore the ground state of strontium-73 must differ from its J π = 1/2 - mirror bromine-73. This observation offers insights into charge-symmetry-breaking forces acting in atomic nuclei.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Scattering solution of an interacting Hamiltonian for the electronic control of molecular spin qubits

We theoretically study how a scattered electron can entangle molecular spin qubits (MSQs). This requires solving the inelastic transport of a single electron through a scattering region described by a tight-binding interacting Hamiltonian. We accomplish this using a Green's-function solution. We can model realistic physical implementations of MSQs by parametrizing the tight-binding Hamiltonian with first-principles descriptions of magnetic anisotropy and exchange interactions. As a result, we find that, for two-MSQ systems with inversion symmetry, projective measurement of the spin degree of freedom of the scattered electron offers probabilistic control of the degree of entanglement between the MSQs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Study of spin symmetry in the doped t-J model using infinite projected entangled pair states

We study the two-dimensional t-J model on a square lattice using infinite projected entangled pair states (iPEPS). At small doping, multiple orders, such as antiferromagnetic order, stripe order and superconducting order, are intertwined or compete with each other. We demonstrate the role of spin symmetry at small doping by either imposing SU(2) spin symmetry or its U(1) subgroup in the iPEPS ansatz, thereby excluding or allowing spontaneous spin-symmetry breaking, respectively, in the thermodynamic limit. From a detailed comparison of our simulations, we provide evidence that stripe order is pinned by long-range antiferromagnetic order. We also find SU(2) iPEPS, enforcing a spin-singlet state, yields a uniform charge distribution and favors d-wave singlet pairing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Spin-squeezing for improving optical quantum sensors [Slides]

Spin-squeezing brief overview: Very high levels were achieved in various experiments; In the field of magnetometry, a very moderate spin squeezing was demonstrated (Romalis, Polzik, etc.); At some conditions, significant improvement is possible and this motivates our project; We proposed a significant spin squeezing demonstration for atomic magnetometry.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Tailoring composition and deformation modes at the microstructural level for next generation low-cost high-strength austenitic stainless steels

The objective of this project is to enable deliberate development of cost-effective, hydrogen resistant alloys by establishing detailed relationships specific to the effects of alloy composition, short-range order (SRO), and microsegregation in the presence of hydrogen on the transition between homogeneous deformation and localized plasticity in shear bands. In collaboration with the International Institute for Carbon-Neutral Energy Research, I2CNER, at Kyushu University in Japan, we conceptualized, designed, and manufactured four austenitic alloys that maintain corrosion resistance and ensure lower cost relative to baseline commercial alloys. The mechanical properties and deformation modes of the novel alloys (KU alloys) were assessed in the presence of hydrogen (H). Correlations between composition and performance revealed that two of the KU alloys are suitable replacements for 316 steel, while another is a viable replacement for 304 steel at room temperature. We found that, in the presence of other austenite stabilizing elements namely Mn and N, replacing Ni with Cu does not lead to martensite formation as has been previously reported.1–3 Furthermore, we found that the addition of Cu leads to an earlier onset of multiple slip resulting in an relative earlier onset of a higher work hardening rate (WHR). Greater understanding of the relationships between alloy composition and SRO required the development of a novel advanced electron diffraction methodology to characterize SRO in complex FCC alloys. This innovative approach, which combines fluctuation and correlation analyses of diffuse-scattering signals, successfully differentiated between SRO and long-range ordering (LRO). Further investigations into annealed austenitic stainless steels could provide insights into manipulating SRO and its effects on material properties. Atomistic simulations provided understanding of SRO behavior that was difficult to capture experimentally. This project created the first spin cluster expansion model that is able to capture and describe SRO effects in Fe-Ni-Cr FCC alloys, accounting for the non-negligible effects of magnetism. An automated computational workflow was established to provide reliable predictions of SRO in Fe-Ni-Cr austenitic alloys, both with and without the presence of H atoms. Analysis of the propensity for SRO in Fe-Ni-Cr alloys revealed that H tends to cluster with specific, well-defined SRO domains. The computational framework is general purpose and can be extended to realistic stainless steels across diverse composition ranges. With confidence that SRO is possible in austenitic stainless steels, we developed a discrete dislocation finite element code to understand the interaction of dislocations with SRO in the presence of H. By incorporating H effects on the dislocation emission and SRO stress field we show that the critical stress for the dislocation pileup to breakthrough the SRO domain decreases in the presence of H, which directly contributes localized deformation at the macroscale. Through the simulation of a uniaxial tension test, we demonstrated that H-induced weakening of SRO stress field and H-enhanced dislocation emission can lead to the onset of shear localization at lower macroscopic strains. As a whole, this project identified three novel alloys that show improvements in performance and cost efficiency for H-facing applications by studying correlations between alloy chemistry and deformation behavior. We also made significant advancements to experimental and computational methodologies necessary to study the chemistry and distribution of SRO across a range of alloys, which in turn allowed us to demonstrate how deformation mechanisms change due to the contributions of SRO in austenitic alloys in the presence of H. The combined advancements in fundamental understanding with novel alloy development in this project has increased the viability of next generation H-technologies for the broader public through accessible low-cost alloys and accelerated development towards future H-infrastructure.

08 HYDROGEN↗

Coal to Carbon Fiber (C2CF) Continuous Processing for High Value Composites (Final Report)

Coal tar is a condensed and recovered by-product of the coking of metallurgical coal for steel production. The heaviest fraction of distilled coal tar is an isotropic pitch largely used as a binder in the manufacturing of carbonaceous electrodes for primary aluminum smelting and in electric arc furnaces. Coal tar pitch offers high carbon yield upon carbonization. In this project, a process to convert the domestically sourced isotropic coal tar pitch, containing very low particulates (QI = 0.32 wt.%), to form flow-domain mesophase pitch amenable for melt spinning into precursor (green) fibers for carbon fiber, was developed and optimized. The final reproducible processing developed is reviewed in this report, along with several characterizations of the mesophase pitch. A final definition of the characteristics of a ‘spinnable’ mesophase pitch is presented. With this mesophase pitch, reproducible and stable multifilament melt spinning was developed, producing green fiber tows with filament diameters of approximately 20 m. The multifilament melt spinning was the most challenging aspect of the project and required the most effort. The best practices learned from this project for melt spinning are reviewed in this report. Once spun, the green fibers were oxidatively stabilized, carbonized and graphitized under inert gas atmosphere to form the final carbon fibers. Given the relatively high softening point of the mesophase pitch, no issues of interfilament fusion were observed during batch oxidation, and subsequent batch carbonization and graphitization went smoothly in all cases. An ~ 80 wt.% conversion of the green fiber mass to final carbon fiber was achieved. After graphitization, the carbon fibers showed high tensile moduli (most were ~ 600 GPa, or 87 Msi) consistent with commercially-available high-performance pitch-based carbon fiber. However, tensile strength and strain to failure were comparatively low. Further work to reduce defects in and on the fiber surfaces would increase these properties. SEM imaging of the graphitic fiber textures is presented herein. Rudimentary composites were fabricated from the carbon fibers and characterized showing similar modulus to baseline composites fabricated with commercial carbon fiber. Finally, a basic economic analysis was done showing the potential to increase the value of the isotropic coal tar pitch by up to 13.6 to 136 times based on a carbon fiber value of $\$$5/lb to $\$$50/lb, respectively. Moreover, the site case study suggests that the coal tar from the single integrated steel mill could supply production of up to 16 kt/yr of carbon fiber. Finally, a technological gap analysis was done which shed light on remaining technical challenges. These challenges included: recovery and utilization of condensates from the mesophase pitch processing, further advancing and increasing stability of the multifilament melt spinning processing, optimization of the oxidation processing, defect reduction for increased carbon fiber strength, and the development of a weaving process towards carbon fiber fabrics. To maximize the coal value chain, the primary objectives of this project were to (a) develop and scale efficient processing technology for producing melt-spinnable mesophase pitch from isotropic coal tar pitch, (b) clarify and simplify tedious continuous fiber processing technologies (particularly multifilament melt spinning of mesophase pitch) towards the efficient production of high performance carbon fiber, and (c) demonstrate and characterize representative composite parts derived from the final carbon fiber. Immense progress was made on all 3 objectives and is detailed in this report.

01 COAL, LIGNITE, AND PEAT↗

Electronic Structure and Quantum Spin Correlations in Novel Magnetic Compounds

This project has studied the development of new magnetic materials with high magnetocrystalline anisotropy, magnetization, and high Curie temperatures, novel magnetic nanostructures that show skyrmions in the length scale of the range of 10 nm, and Heusler compounds with noncoplanar and noncollinear spin structures with topological Hall effect. The materials investigated towards this project are promising for next-generation energy and information devices. Most importantly, this project has provided fundamental understanding of science and technology behind the above-mentioned materials and insights for future strategies to satisfy the rapidly growing demands of magnetic materials in many applications.

36 MATERIALS SCIENCE↗

Composite resonances at a 10 TeV muon collider

We investigate the reach for resonances of the composite Higgs models at a 10 TeV μ + μ – collider with up to 10 ab –1 luminosity. The strong dynamics sector is modeled by the minimal coset SO(5)/SO(4), where vector resonances are in (3, 1) of SO(4) and fermions are in (2, 2). Various production and decay channels are studied. For the spin-1 resonances, the projections are made based on the radiative return and vector boson fusion production channels. The muon collider can cover most of the kinematically allowed mass range and can measure the coupling gρ to percent level. For the fermionic resonances (i.e. the top partners), pair production easily covers the resonance mass below 5 TeV, while single production extends the reach to 6 TeV for a small ξ = 0.015.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Extracting off-diagonal order from diagonal basis measurements

Quantum gas microscopy has developed into a powerful tool to explore strongly correlated quantum systems. However, discerning phases with topological or off-diagonal long range order requires the ability to extract these correlations from site-resolved measurements. Here, we show that a multiscale complexity measure can pinpoint the transition to and from the bond ordered wave phase of the one-dimensional extended Hubbard model with an off-diagonal order parameter, sandwiched between diagonal charge and spin density wave phases, using only diagonal descriptors. We study the model directly in the thermodynamic limit using the recently developed variational uniform matrix product states algorithm, and draw our samples from degenerate ground states related by global spin rotations, emulating the projective measurements that are accessible in experiments. Our results will have important implications for the study of exotic phases using optical lattice experiments. Published by the American Physical Society 2024

1-dimensional systems↗

Symmetric U(1) and Z 2 spin liquids on the pyrochlore lattice

The geometrically frustrated three-dimensional pyrochlore lattice has been long predicted to host a quantum spin liquid, an intrinsic long-range entangled state with fractionalized excitations. To date, most proposals for pyrochlore materials have focused on quantum spin ice, a U(1) quantum spin liquid whose only low energy excitations are emergent photons of Maxwell type. Here, we explore the possibility of finding pyrochlore quantum spin liquids whose low energy theories go beyond this standard one. We give a complete classification of symmetric U ( 1 ) and Z 2 spin liquids on the pyrochlore lattice within the projective symmetry group framework for fermionic spinons. We find 18 U ( 1 ) spin liquids and 28 Z 2 spin liquids that preserve pyrochlore space-group symmetry while, upon further imposing time-reversal symmetry, the numbers of classes become 16 and 48, respectively. For each class, the most general symmetry-allowed spinon mean-field Hamiltonian is given. Interestingly, we find that several U(1) spin liquid classes possess an unusual gapless multi-nodal-line structure (“nodal star”) in the spinon bands, which is protected by the projective actions of the threefold rotation and screw symmetries of the pyrochlore space group. Through a simple model, we study the effect of gauge fluctuations on such a nodal star spin liquid and propose that the leading terms in the low temperature specific heat have the scaling form C / T ~ T + T / ln T , in contrast to the form C / T ~ T 2 of the standard U(1) pyrochlore spin liquid with gapped spinons.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Renewal: Coherent control of spin states in organic electronics – discovery and investigation of complex room-temperature magnetic quantum excitations

In the course of four funding cycles of this project, its research focused on the exploration and understanding of spin-dependent electronic processes in organic semiconductors. It aimed to investigate the potential of harnessing the spin degree of freedom in organic materials for various applications such as spin electronics, quantum information, sensors, and as well as quantum coherent spin phenomena of charge carrier states in organic semiconductors, with the aim to develop room-temperature-based quantum applications. Specifically, the project aimed to: Apply new diagnostic tools, i.e. spin spectroscopy techniques, for paramagnetic charge carrier states in organic semiconductors, based on coherent control with pulsed electron spin resonance to understand spin relaxation and spin mixing mechanisms in organic semiconductor materials and devices such as OLEDs. Explore the nature of charge carrier spin-coupling and pathways for its manipulation to control the physical behaviors of these materials. This involves investigating spin interactions through materials structure, composition, morphological dependencies, isotopic effects, and externally applied electric and magnetic fields, with the goal to manipulate electrical and optical material properties by adjusting spin-orbit, spin-dipolar, spin-exchange, as well as spin-hyperfine interactions to open up this materials class for new applications. Study spin-dependent charge carrier transport and recombination and how these observables are governed by spin-propagation, especially coherent spin propagation as well as collective spin-effects such as the spin-Dicke effect and resonant multi-photon magnetic dipole transitions. The project utilized pulsed electrically detected magnetic resonance (pEDMR) and pulsed optically detected magnetic resonance (pODMR) techniques over a wide frequency range. These techniques enabled the observation and quantification of various spin-spin coupling types, including spin-exchange, spin-dipolar, hyperfine, and spin-orbit interactions. The project will leverage low- to mid-frequency pEDMR/pODMR facilities and collaboration with the National High Magnetic Field Laboratory.

36 MATERIALS SCIENCE↗