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DOE OSTI2022

Reconciling monolayer and bilayer Jeff = 1/2 square lattices in hybrid oxide superlattice

The number of atomic layers confined in a two-dimensional structure is crucial for the electronic and magnetic properties. Single-layer and bilayer J eff = 1/2 square lattices are well-known examples where the presence of the extra layer turns the XY anisotropy to the c-axis anisotropy. We report on experimental realization of a hybrid SrIrO 3 /SrTiO 3 superlattice that integrates monolayer and bilayer square lattices in one layered structure. By synchrotron x-ray diffraction, resonant x-ray magnetic scattering, magnetization, and resistivity measurements, we found that the hybrid superlattice exhibits properties that are distinct from both the single-layer and bilayer systems and cannot be explained by a simple addition of them. In particular, the entire hybrid superlattice orders simultaneously through a single antiferromagnetic transition at temperatures similar to the bilayer system but with all the J eff = 1/2 moments mainly pointing in the ab plane similar to the single-layer system. The results show that bringing monolayer and bilayer with orthogonal properties in proximity to each other in a hybrid superlattice structure is a powerful way to stabilize a unique state not obtainable in a uniform structure.

2-dimensional systems↗

DOE OSTI2014

Current generation by helicons and LH waves in modern tokamaks and reactors FNSF-AT, ITER and DEMO. Scenarios, modeling and antennae

The Innovative concept and 3D full wave code modeling Off-axis current drive by RF waves in large scale tokamaks, reactors FNSF-AT, ITER and DEMO for steady state operation with high efficiency was proposed [1] to overcome problems well known for LH method [2]. The scheme uses the helicons radiation (fast magnetosonic waves at high (20–40) IC frequency harmonics) at frequencies of 500–1000 MHz, propagating in the outer regions of the plasmas with a rotational transform. It is expected that the current generated by Helicons will help to have regimes with negative magnetic shear and internal transport barrier to ensure stability at high normalized plasma pressure β{sub N} > 3 (the so-called Advanced scenarios) of interest for FNSF and the commercial reactor. Modeling with full wave three-dimensional codes PSTELION and STELEC2 showed flexible control of the current profile in the reactor plasmas of ITER, FNSF-AT and DEMO [2,3], using multiple frequencies, the positions of the antennae and toroidal waves slow down. Also presented are the results of simulations of current generation by helicons in tokamaks DIII-D, T-15MD and JT-60SA [3]. In DEMO and Power Plant antenna is strongly simplified, being some analoge of mirrors based ECRF launcher, as will be shown. For spherical tokamaks the Helicons excitation scheme does not provide efficient Off-axis CD profile flexibility due to strong coupling of helicons with O-mode, also through the boundary conditions in low aspect machines, and intrinsic large amount of trapped electrons, as is shown by STELION modeling for the NSTX tokamak. Brief history of Helicons experimental and modeling exploration in straight plasmas, tokamaks and tokamak based fusion Reactors projects is given, including planned joint DIII-D – Kurchatov Institute experiment on helicons CD [1].

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Multiple N–H and C–H Hydrogen Atom Abstractions Through Coordination-Induced Bond Weakening at Fe-Amine Complexes

We report the use of the reported Fe-phthalocyanine complex, PcFe (1; Pc = 1,4,8,11,15,18,22,25-octaethoxy-phthalocyanine), to generate PcFe–amine complexes 1-(NH 3 ) 2 , 1-(MeNH 2 ) 2 , and 1-(Me 2 NH) 2 . Treatment of 1 or 1-(NH 3 ) 2 to an excess of the stable aryloxide radical, 2,4,6-tritert-butylphenoxyl radical ( t Bu ArO•), under NH 3 resulted in catalytic H atom abstraction (HAA) and C–N coupling to generate the product 4-amino-2,4,6-tritert-butylcyclohexa-2,5-dien-1-one (2) and t Bu ArOH. Exposing 1-(NH 3 ) 2 to an excess of the trityl (CPh 3 ) variant, 2,6-di-tert-butyl-4-tritylphenoxyl radical ( Tr ArO • ), under NH 3 did not lead to catalytic ammonia oxidation as previously reported in a related Ru-porphyrin complex. However, pronounced coordination-induced bond weakening of both α N–H and β C–H in the alkylamine congeners, 1-(MeNH 2 ) 2 and 1-(Me 2 NH) 2 , led to multiple HAA events yielding the unsaturated cyanide complex, 1-(MeNH 2 )(CN), and imine complex, 1-(MeN=CH 2 ) 2 , respectively. Subsequent C–N bond formation was also observed in the latter upon addition of a coordinating ligand. Detailed computational studies support an alternating mechanism involving sequential N–H and C–H HAA to generate these unsaturated products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Three-dimensional simulations of the non-thermal broadband emission from young supernova remnants including efficient particle acceleration

Supernova remnants are believed to be major contributors to Galactic cosmic rays. In this paper, we explore how the non-thermal emission from young remnants can be used to probe the production of energetic particles at the shock (both protons and electrons). Our model couples hydrodynamic simulations of a supernova remnant with a kinetic treatment of particle acceleration. We include two important back-reaction loops upstream of the shock: energetic particles can (1) modify the flow structure and (2) amplify the magnetic field. As the latter process is not fully understood, we use different limit cases that encompass a wide range of possibilities. We follow the history of the shock dynamics and of the particle transport downstream of the shock, which allows us to compute the non-thermal emission from the remnant at any given age. We do this in three dimensions, in order to generate projected maps that can be compared with observations. We observe that completely different recipes for the magnetic field can lead to similar modifications of the shock structure, although to very different configurations of the field and particles. We show how this affects the emission patterns in different energy bands, from radio to X-rays and γ-rays. High magnetic fields (>100 μG) directly impact the synchrotron emission from electrons, by restricting their emission to thin rims, and indirectly impact the inverse Compton emission from electrons and also the pion decay emission from protons, mostly by shifting their cut-off energies to respectively lower and higher energies.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2007

NASA Tech Briefs, September 2007

Topics covered include; Rapid Fabrication of Carbide Matrix/Carbon Fiber Composites; Coating Thermoelectric Devices To Suppress Sublimation; Ultrahigh-Temperature Ceramics; Improved C/SiC Ceramic Composites Made Using PIP; Coating Carbon Fibers With Platinum; Two-Band, Low-Loss Microwave Window; MCM Polarimetric Radiometers for Planar Arrays; Aperture-Coupled Thin-Membrane L-Band Antenna; WGM-Based Photonic Local Oscillators and Modulators; Focal-Plane Arrays of Quantum-Dot Infrared Photodetectors; Laser Range and Bearing Finder With No Moving Parts; Microrectenna: A Terahertz Antenna and Rectifier on a Chip; Miniature L-Band Radar Transceiver; Robotic Vision-Based Localization in an Urban Environment; Programs for Testing an SSME-Monitoring System; Cathodoluminescent Source of Intense White Light; Displaying and Analyzing Antenna Radiation Patterns; Payload Operations Support Team Tools; Space-Shuttle Emulator Software; Soft Real-Time PID Control on a VME Computer; Analyzing Radio-Frequency Coverage for the ISS; Nanorod-Based Fast-Response Pressure-Sensitive Paints; Capacitors Would Help Protect Against Hypervelocity Impacts; Diaphragm Pump With Resonant Piezoelectric Drive; Improved Quick-Release Pin Mechanism; Designing Rolling-Element Bearings; Reverse-Tangent Injection in a Centrifugal Compressor; Inertial Measurements for Aero-assisted Navigation (IMAN); Analysis of Complex Valve and Feed Systems; Improved Path Planning Onboard the Mars Exploration Rovers; Robust, Flexible Motion Control for the Mars Explorer Rovers; Solar Sail Spaceflight Simulation; Fluorine-Based DRIE of Fused Silica; Mechanical Alloying for Making Thermoelectric Compounds; Process for High-Rate Fabrication of Alumina Nanotemplates; Electroform/Plasma-Spray Laminates for X-Ray Optics; An Automated Flying-Insect Detection System; Calligraphic Poling of Ferroelectric Material; Blackbody Cavity for Calibrations at 200 to 273 K; KML Super Overlay to WMS Translator; High-Performance Tiled WMS and KML Web Server; Modeling of Radiative Transfer in Protostellar Disks; Composite Pulse Tube; Photometric Calibration of Consumer Video Cameras; Criterion for Identifying Vortices in High- Pressure Flows; Amplified Thermionic Cooling Using Arrays of Nanowires; Delamination-Indicating Thermal Barrier Coatings; Preventing Raman Lasing in High-Q WGM Resonators; Procedures for Tuning a Multiresonator Photonic Filter; Robust Mapping of Incoherent Fiber-Optic Bundles; Extended-Range Ultrarefractive 1D Photonic Crystal Prisms; Rapid Analysis of Mass Distribution of Radiation Shielding; Modeling Magnetic Properties in EZTB; Deep Space Network Antenna Logic Controller; Modeling Carbon and Hydrocarbon Molecular Structures in EZTB; BigView Image Viewing on Tiled Displays; and Imaging Sensor Flight and Test Equipment Software.

Source record↗

DOE OSTI2014

The simultaneous measurement of energy and linear polarization of the scattered radiation in resonant inelastic soft x-ray scattering

Resonant Inelastic X-ray Scattering (RIXS) in the soft x-ray range is an element-specific energy-loss spectroscopy used to probe the electronic and magnetic excitations in strongly correlated solids. In the recent years, RIXS has been progressing very quickly in terms of energy resolution and understanding of the experimental results, but the interpretation of spectra could further improve, sometimes decisively, from a full knowledge of the polarization of incident and scattered photons. Here we present the first implementation, in a high resolution soft-RIXS spectrometer used to analyze the scattered radiation, of a device allowing the measurement of the degree of linear polarization. The system, based on a graded W/B{sub 4}C multilayer mirror installed in proximity of the CCD detector, has been installed on the AXES spectrometer at the ESRF (European Synchrotron Radiation Facility); it has been fully characterized and it has been used for a demonstration experiment at the Cu L{sub 3} edge on a high-T{sub c} superconducting cuprate. The loss in efficiency suffered by the spectrometer equipped with this test facility was a factor 17.5. We propose also a more advanced version, suitable for a routine use on the next generation of RIXS spectrometers and with an overall efficiency up to 10%.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2013

The eigenmode perspective of NMR spin relaxation in proteins

We developed in recent years the two-body (protein and probe) coupled-rotator slowly relaxing local structure (SRLS) approach for elucidating protein dynamics from NMR spin relaxation. So far we used as descriptors the set of physical parameters that enter the SRLS model. They include the global (protein-related) diffusion tensor, D{sub 1}, the local (probe-related) diffusion tensor, D{sub 2}, and the local coupling/ordering potential, u. As common in analyzes based on mesoscopic dynamic models, these parameters have been determined with data-fitting techniques. In this study, we describe structural dynamics in terms of the eigenmodes comprising the SRLS time correlation functions (TCFs) generated by using the best-fit parameters as input to the Smoluchowski equation. An eigenmode is a weighted exponential with decay constant given by an eigenvalue of the Smoluchowski operator, and weighting factor determined by the corresponding eigenvector. Obviously, both quantities depend on the SRLS parameters as determined by the SRLS model. Unlike the set of best-fit parameters, the eigenmodes represent patterns of motion of the probe-protein system. The following new information is obtained for the typical probe, the {sup 15}N−{sup 1}H bond. Two eigenmodes, associated with the protein and the probe, dominate when the time scale separation is large (i.e., D{sub 2} ≫ D{sub 1}), the tensorial properties are simple, and the local potential is either very strong or very weak. When the potential exceeds these limits while the remaining conditions are preserved, new eigenmodes arise. The multi-exponentiality of the TCFs is associated in this case with the restricted nature of the local motion. When the time scale separation is no longer large, the rotational degrees of freedom of the protein and the probe become statistically dependent (coupled dynamically). The multi-exponentiality of the TCFs is associated in this case with the restricted nature of both the local and the global motion. The effects of local diffusion axiality, potential strength, and extent of mode-coupling on the eigenmode setup are investigated. We detect largely global motional or largely local motional eigenmodes. In addition, we detect mixed eigenmodes associated with correlated/prograde or anti-correlated/retrograde rotations of the global (D{sub 1}) and local (D{sub 2}) motional modes. The eigenmode paradigm is applied to N−H bond dynamics in the β-sheet residue K19, and the α-helix residue A34, of the third immunoglobulin-binding domain of streptococcal protein G. The largest contribution to the SRLS TCFs is made by mixed anti-correlated D{sub 1} and D{sub 2} eigenmodes. The next largest contribution is made by D{sub 1}-dominated eigenmodes. Eigenmodes dominated by the local motion contribute appreciably to A34 and marginally to K19. Correlated D{sub 1} and D{sub 2} eigenmodes contribute exclusively to K19 and do not contribute above 1% to A34. The differences between K19 and A34 are delineated and rationalized in terms of the best-fit SRLS parameters and mode-mixing. It may be concluded that eigenmode analysis is complementary and supplementary to data-fitting-based analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Magnetic Weyl Semimetallic Phase in Thin Films of Eu 2 Ir 2 O 7

The interplay between electronic interactions and strong spin-orbit coupling is expected to create a plethora of fascinating correlated topological states of quantum matter. Of particular interest are magnetic Weyl semimetals originally proposed in the pyrochlore iridates, which are only expected to reveal their topological nature in thin film form. To date, however, direct experimental demonstrations of these exotic phases remain elusive, due to the lack of usable single crystals and the insufficient quality of available films. Here, in this study, we report on the discovery of signatures for the long-sought magnetic Weyl semimetallic phase in (111)-oriented Eu 2 Ir 2 O 7 high-quality epitaxial thin films. We observed an intrinsic anomalous Hall effect with colossal coercivity but vanishing net magnetization, which emerges right below the onset of a peculiar magnetic phase with all-in-all-out (AIAO) antiferromagnetic ordering. The anomalous Hall conductivity obtained experimentally is consistent with the theoretical prediction, likely arising from the nonzero Berry curvature emanated by Weyl node pairs near the Fermi level that act as sources and sinks of Berry flux, activated by broken cubic crystal symmetry at the top and bottom terminations of the thin film.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Deciphering the Mechanism of Base-Triggered Conversion of Ammonia to Molecular Nitrogen and Methylamine to Cyanide

Here we report an in-depth investigation into the ammonia oxidation mechanism by the catalyst [Ru III (tpy)(dmabpy)NH 3 ] 3 + ([Ru(NH 3 )] 3 + ). Stoichiometric reactions of [Ru(NH 3 )] 3 + were carried out with exogenous noncoordinating bases to trigger a proposed redox disproportionation reaction, which was followed using variable-temperature NMR spectroscopy. An intermediate species was identified as a dinitrogen-bridged complex using 15 N NMR and Raman spectroscopy on isotopically labeled complexes. This intermediate is proposed to derive from coupling of nitridyl species formed upon sequential redox disproportion reactions. Acetonitrile displaces the dinitrogen bridge to yield free N 2 . DFT calculations support this lower-energy pathway versus that previously reported for ammonia oxidation by the parent [Ru III (tpy)(bpy)NH 3 ] 3 + complex. These experimental and computational results are consistent with the interpretation of redox disproportionation involving sequential hydrogen atom transfer reactions by an amide/aminyl intermediate, [Ru(NH 2 ) – ] + $\Leftrightarrow$ [Ru(NH 2 ) • ] + , formed upon deprotonation of the parent complex. Control experiments employing a large excess of ammonia as a base indicate this new proposed lower-energy pathway contributes to the oxidation of ammonia to dinitrogen in conditions relevant to electrocatalysis. In addition, analogous methylamine complexes, [Ru(NH 2 CH 3 )] 2 + /3 + , were prepared to further test the proposed mechanism. Treating [Ru(NH 2 CH 3 )] 3 + with a base cleanly yields two products [Ru(NH 2 CH 3 )] 2 + and [Ru(CN)] + in an ~3:1 ratio, fully consistent with the proposed cascade of hydrogen atom transfer reactions by an intermediate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

HSQC spectra of lignin isolated from poplar roots

Here we present a curated dataset of two-dimensional heteronuclear single quantum coherence (HSQC) nuclear magnetic resonance (NMR) spectra of lignin isolated from roots of a greenhouse grown natural population of an energy crop poplar (Populus trichocarpa). Dormant cuttings of field-grown poplar were grown in 6-liter pots in a peat-based media containing bark, perlite, vermiculite, dolomite lime and a wetting agent in an environmentally controlled greenhouse. Temperatures were between 21 and 23 °C, with supplemental lighting to support a 16-h day length using 1000-watt high-pressure sodium lights in greenhouse. Once established, all plants were cut-back, allowed to regrow and harvested at the same time following an eight-month long growth period. Plants were harvested and the belowground roots were washed off soils, blotted, dried in an oven at 70 °C for 3 days, and Wiley milled (mesh size 20). The roots were Soxhlet-extracted with toluene/ethanol for 24 h to remove extractives. The extracted roots were ball-milled in a Retsch PM100 planetary ball mill using a porcelain jar with ceramic balls at 600 rpm for 2 h (in 5 min on and 5 min off cycles to avoid excessive sample heating). The ball-milled materials were then subjected to enzymatic hydrolysis for 48 h followed by centrifugation and washing with deionized water. The solid residue was extracted twice with 96% (v/v) 1,4-dioxane/water mixture at room temperature overnight. The extracts were combined, rotary evaporated, and freeze-dried to recover lignin. The dry lignin samples were dissolved in deuterated dimethyl sulfoxide (d6) and transferred into a 5 mm tube. 13C–1H HSQC experiments were performed in a Bruker Avance III HD 500 MHz NMR spectrometer operating at a frequency of 125.12 MHz for the 13C nucleus using a standard Bruker pulse sequence on a Prodigy platform cryoprobe. The NMR spectra were acquired under the following acquisition conditions: 220 ppm spectral width in F1 (13C) dimension with 256 data points and 12 ppm spectral width in F2 (1H) dimension with 1024 data points, a 90° pulse, a one bond C–H coupling constant of 145 Hz, a 1.0 s pulse delay, and 64 scans. Spectra were processed using the Bruker TopSpin software. Additional meta data is embedded in the raw spectra figures.

HSQC, lignin, poplar, roots, CBI↗

DOE OSTI2019

Kinetic particle simulations in a global toroidal geometry

The gyrokinetic toroidal code has been upgraded for global simulations by coupling the core and scrape-off layer regions across the separatrix with field-aligned particle-grid interpolations. A fully kinetic particle pusher for high frequency waves (ion cyclotron frequency and beyond) and a guiding center pusher for low frequency waves have been implemented using cylindrical coordinates in a global toroidal geometry. The two integrators correctly capture the particle orbits and agree well with each other, conserving energy and canonical angular momentum. As a verification and application of this new capability, ion guiding center simulations have been carried out to study ion orbit losses at the edge of the DIII-D tokamak for single null magnetic separatrix discharges. The ion loss conditions are examined as a function of the pitch angle for cases without and with a radial electric field. We report the simulations show good agreement with past theoretical results and with the experimentally observed feature in which high energy ions flow out along the ion drift orbits and then hit the divertor plates. A measure of the ion direct orbit loss fraction shows that the loss fraction increases with the ion energy for DIII-D in the initial velocity space. Finally, as a further verification of the capability of the new code, self-consistent simulations of zonal flows in the core region of the DIII-D tokamak were carried out. All DIII-D simulations were performed in the absence of turbulence.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Nonlinear magnons and exchange Hamiltonians of the delafossite proximate quantum spin liquid candidates KYbSe 2 and NaYbSe 2

Quantum spin liquids (QSLs) are theoretical states of matter with long-range entanglement and exotic quasiparticles. However, they generally elude quantitative theory, rendering their underlying phases mysterious and hampering efforts to identify experimental QSL states. Here we study triangular-lattice resonating-valence-bond QSL candidate materials KYbSe 2 and NaYbSe 2 . We measure the magnon modes in their 1/3 plateau phase, where quantitative theory is tractable, using inelastic neutron scattering and fit them using nonlinear spin wave theory. We also fit the KYbSe 2 heat capacity using high-temperature series expansion. Both KYbSe 2 fits yield the same magnetic Hamiltonian to within uncertainty, confirming previous estimates and showing the Heisenberg ratio J 2 / J 1 to be an accurate model for these materials. Most importantly, comparing KYbSe 2 and NaYbSe 2 shows that the smaller A -site Na + ion has a larger J 2 / J 1 ratio. However, hydrostatic pressure applied to KYbSe 2 increases the ordering temperature (a result consistent with density functional theory calculations), indicating that pressure decreases J 2 / J 1 . In conclusion, these results show how the periodic table and hydrostatic pressure can tune the A YbSe 2 materials in a controlled way.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2015

Synthesis and characterization of 6,6’-bis(2-hydroxyphenyl)-2,2’-bipyridine ligand and its interaction with ct-DNA

The tetradentate ligand with four donor atoms OONN was synthesized. Bis(phenoxy)bipyridine ligand was prepared by Suzuki coupling reaction between 6,6’-dibromo-2,2’-bipyridyl and 2-hydroxyphenylboronic acid with presence of palladium (II) acetate. Bis(phenoxy)bipyridine ligand was also synthesized by demethylating of 6,6’-bis(2-methoxyphenyl)-2,2’-bipyridyl ligand through solvent free reaction using pyridine hydrocloride. The formation of both phenoxy and methoxy ligands was confirmed by {sup 1}H, 2D cosy and {sup 13}C NMR spectroscopy, ESI-MS spectrometry, FTIR spectroscopy. The purity of the ligand was confirmed by melting point. Binding studies of small molecules with DNA are useful to understand the reaction mechanism and to provide guidance for the application and design of new and more efficient drugs targeted to DNA. In this study, the binding interaction between the synthesized ligand with calf thymus-DNA (ct-DNA) has been investigated by UV/Vis DNA titration study. From the UV/Vis DNA study, it shows that bis(phenoxy)bipyridine ligand bind with ct-DNA via outside binding with binding contant K{sub b} = 1.19 × 10{sup 3} ± 0.08 M{sup −1}.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Defining Intermediates of Nitrogenase MoFe Protein during N 2 Reduction under Photochemical Electron Delivery from CdS Quantum Dots

Coupling the nitrogenase MoFe protein to light-harvesting semiconductor nanomaterials replaces the natural electron transfer complex with Fe protein and ATP and provides low potential photoexcited electrons for photocatalytic N 2 reduction. A central question is how direct photochemical electron delivery from nanocrystals to MoFe protein is able to support the multi-electron ammonia production reaction. In this study, low photon flux conditions were used to identify the initial reaction intermediates of CdS quantum dot (QD):MoFe protein nitrogenase complexes under photochemical activation. Illumination of CdS QD:MoFe protein complexes led to redox changes in the MoFe protein active site FeMo-co observed as the gradual decline in E0 resting state intensity that was accompanied by an increase in intensity of a new “g eff = 4.5” EPR signal. The magnetic properties of the g eff = 4.5 signal support assignment as a reduced S = 3/2 state, and reaction modeling was used to define it as a two-electron reduced “E 2 ” intermediate. Use of a MoFe protein variant, ß-188 Cys , which poises the P cluster in the oxidized P + state, demonstrated the P cluster can function as a site of photoexcited electron delivery from CdS to MoFe protein. Overall, the results establish the initial steps for how photoexcited CdS delivers electrons into MoFe protein during reduction of N 2 to ammonia, and the role of electron flux in the photochemical reaction cycle.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

Unified Models of Turbulence and Nonlinear Wave Evolution in the Extended Solar Corona and Solar Wind

The PI (Cranmer) and Co-I (A. van Ballegooijen) made significant progress toward the goal of building a "unified model" of the dominant physical processes responsible for the acceleration of the solar wind. The approach outlined in the original proposal comprised two complementary pieces: (1) to further investigate individual physical processes under realistic coronal and solar wind conditions, and (2) to extract the dominant physical effects from simulations and apply them to a one-dimensional and time-independent model of plasma heating and acceleration. The accomplishments in the report period are thus divided into these two categories: 1a. Focused Study of Kinetic MHD Turbulence. We have developed a model of magnetohydrodynamic (MHD) turbulence in the extended solar corona that contains the effects of collisionless dissipation and anisotropic particle heating. A turbulent cascade is one possible way of generating small-scale fluctuations (easy to dissipate/heat) from a pre-existing population of low-frequency Alfven waves (difficult to dissipate/heat). We modeled the cascade as a combination of advection and diffusion in wavenumber space. The dominant spectral transfer occurs in the direction perpendicular to the background magnetic field. As expected from earlier models, this leads to a highly anisotropic fluctuation spectrum with a rapidly decaying tail in the parallel wavenumber direction. The wave power that decays to high enough frequencies to become ion cyclotron resonant depends on the relative strengths of advection and diffusion in the cascade. For the most realistic values of these parameters, though, there is insufficient power to heat protons and heavy ions. The dominant oblique waves undergo Landau damping, which implies strong parallel electron heating. We thus investigated the nonlinear evolution of the electron velocity distributions (VDFs) into parallel beams and discrete phase-space holes (similar to those seen in the terrestrial magnetosphere) which are an alternate means of heating protons via stochastic interactions similar to particle-particle collisions. 1b. Focused Study of the Multi-Mode Detailed Balance Formalism. The PI began to explore the feasibility of using the "weak turbulence," or detailed-balance theory of Tsytovich, Melrose, and others to encompass the relevant physics of the solar wind. This study did not go far, however, because if the "strong" MHD turbulence discussed above is a dominant player in the wind's acceleration region, this formalism is inherently not applicable to the corona. We will continue to study the various published approaches to the weak turbulence formalism, especially with an eye on ways to parameterize nonlinear wave reflection rates. 2. Building the Unified Model Code Architecture. We have begun developing the computational model of a time-steady open flux tube in the extended corona. The model will be "unified" in the sense that it will include (simultaneously for the first time) as many of the various proposed physical processes as possible, all on equal footing. To retain this generality, we have formulated the problem in two interconnected parts: a completely kinetic model for the particles, using the Monte Carlo approach, and a finite-difference approach for the self-consistent fluctuation spectra. The two codes are run sequentially and iteratively until complete consistency is achieved. The current version of the Monte Carlo code incorporates gravity, the zero-current electric field, magnetic mirroring, and collisions. The fluctuation code incorporates WKJ3 wave action conservation and the cascade/dissipation processes discussed above. The codes are being run for various test problems with known solutions. Planned additions to the codes include prescriptions for nonlinear wave steepening, kinetic velocity-space diffusion, and multi-mode coupling (including reflection and refraction).

Cranmer, Steven R.↗

DOE OSTI2022

Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn): High Chemical Flexibility Resulting in Good Nonlinear-Optical Properties

Seven acentric sulfides Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn) were grown by a high-temperature salt flux method. The crystal structures of the Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn) compounds were determined by single-crystal X-ray diffraction with the aid of solid-state NMR spectroscopy. The Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi) compounds are isostructural and crystallize in the Ba 6 Ag 4 Sn 4 S 16 structure type. The Sn-containing compound exhibits high structural similarity to Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi) with the presence of an interstitial atomic position partially occupied by Sn atoms. The chemical bonding characteristics of Ba 6 (Cu 2.9 Sn 0.4 )Sn 4 S 16 were understood with electron localization function calculations coupled with crystal orbital Hamilton population calculations. The Ba–S and Cu–S interactions are dominantly ionic, but the Sn–S interactions consist of strong covalent bonding characteristics in Ba 6 (Cu 2.9 Sn 0.4 )Sn 4 S 16 . The monovalent Cu atoms, mixed with certain metals with various oxidation states, significantly shift the optical properties of the Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi) compounds. This results in a good balance between the second-harmonic-generation (SHG) response and laser damage threshold (LDT). Ba 6 (Cu 1.9 Zn 1.1 )Sn 4 S 16 possesses a high SHG response and a high LDT of 2.8 × AGS and 3 × AGS, respectively. Here, a density functional theory calculation revealed that CuS 4 and SnS 4 tetrahedra significantly contribute to the SHG response in Ba 6 (Cu 2 Mg)Sn 4 S 16 , which also confirmed that CuS 4 tetrahedra are crucial for the stability and optical properties of the Ba 6 (Cu x Z y )Sn 4 S 16 (Z = Mg, Mn, Zn, Cd, In, Bi, Sn) compounds revealed by electronic structure analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Twisted bilayer graphene as topological heavy fermion: II. Analytical approximations of the model parameters

The recently-introduced topological heavy fermion (THF) model [1] of twisted bilayer graphene (TBG) aims to reconcile the quantum-dot-like electronic structure of the latter observed by scanning tunneling microscopy, with its electron delocalization seen in transport measurements. The THF model achieves this by coupling localized (heavy) fermions with anomalous conduction electrons. Originally, the parameters of the THF model were obtained numerically from the Bistritzer–Macdonald (BM) model of TBG [1]. In this work, we derive analytical expressions for the THF model parameters as a function of the twist angle, the ratio between the tunneling amplitudes at the AA and AB regions (w 0 /w 1 ), and the screening length of the interaction potential. By numerically computing the THF model parameters across an extensive experimentally-relevant parameter space, we show that the resulting approximations are remarkably good, i.e., within the 30% relative error for almost the entire parameter space. At the single-particle level, the THF model accurately captures the energy spectrum of the BM model over a large phase space of angles and tunneling amplitude ratios. When interactions are included, we also show that the THF description of TBG is good around the magic angle for realistic values of the tunneling amplitude ratios (0.6 ≤ w 0 /w 1 ≤ 1.0), for which the hybridization between the localized and conduction fermions γ is smaller than the onsite repulsion of the heavy fermions U 1 (i.e., |γ| < U 1 ).

Approximation methods↗

DOE OSTI2025

Single-shot magnon interference in a magnon-superconducting-resonator hybrid circuit

Magnon interference is a hallmark of coherent magnon interactions. In this work, we demonstrate single-shot magnon interference using up to four magnon pulses in two remotely coupled yttrium iron garnet spheres mediated by a coplanar superconducting resonator. By exciting one YIG sphere with injected microwave pulses, we achieve coherent energy exchange between the two spheres, facilitating their interference processes, including Rabi-like oscillation with a single pulse, constructive and destructive interference with two pulses, and interference peak sharpening with up to four pulses—analogous to diffraction grating in optical interference. The resulting interference patterns can be precisely controlled by changing the frequency detuning and time delay of the magnon pulses. The demonstration of time-domain coherent control of remote magnon interference opens new pathways for advancing coherent information processing through multi-operation, circuit-integrated hybrid magnonic networks.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗