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NASA NTRS1985

The generation of rolling moments with the superconducting solenoid model

The superconducting solenoid model is a pilot model core for levitation in a wind tunnel magnetic suspension system. This type of core would replace the ferromagnetic core typically installed in the model fuselage. For suspension purposes, the solenoid is operated upon by a set of electromagnets surrounding the wind tunnel which are to support and restrain the model at required positions and orientations under the influence of powerful aerodynamic disturbances. The subject of providing sources of magnets rolling moment for use when spanwise magnets, which can be used for winged models, are not available is covered. Several methods have emerged for generating a rolling moment based on the use of additional superconducting loops or magnetic poles positioned around or within the solenoid. Predictions of the moment capacities of superconducting loops in models sized for a large wind tunnel are presented. An existing prototype superconducting model proved a suitable vehicle for demonstrating and calibrating, at a smaller scale, some of the other roll elements based on magnetic pole devices. Calibration data are included.

Goodyear, M. J.↗

DOE OSTI2022

Prediction of Above-Room-Temperature Superconductivity in Lanthanide/Actinide Extreme Superhydrides

Achieving superconductivity at or above room temperature has been a century long held dream for physicists since the discovery of superconductivity in mercury in 1911. Following the recent predictions and ensuing synthesis of clathrate superhydride LaH 10 under pressure exhibiting extraordinary superconducting critical temperatures (T c ) of 250 260 K, we predict via advanced crystal structure search methods a new class of extremely hydrogen rich clathrate superhydrides. These MH 18 (M: rare earth/actinide metal atom) stoichiometric compounds consisting of H36 cage networks are predicted to host T c values above room temperature up to 330 K at pressures of 350 GPa. The bonding and electronic properties of these MH 18 clathrate superhydrides parallel those of atomic metallic hydrogen, giving rise to the highest superconducting temperatures predicted thus far for a thermodynamically stable hydride compound. In depth examination of these extreme superhydrides offers key insights for elucidating and further exploring phonon mediated superconductivity above room temperature in hydrogen rich and other low Z materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Exact closed-form unitary transformations of fermionic operators

Unitary transformations play a fundamental role in many-body physics, and except for special cases, they are not expressible in closed form. We present closed-form expressions for unitary transformations generated by a single fermionic operator for Hermitian and anti-Hermitian generators. We demonstrate the usefulness of these expressions in formal analyses of unitary transformations and numerical applications to Hamiltonian downfolding in quantum computing and Heisenberg dynamics. Furthermore, this work paves the way for new analytical treatments of unitary transformations and numerical many-body methods for fermions.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2018

Synthesis, Characterization, Crystal Structure, and Hirshfeld Surface Analysis of Ethyl 2-(4-bromophenyl)-1-cyclohexyl-1H-benzo[d]imidazole-5-carboxylate

The title compound, C{sub 22}H{sub 23}N{sub 2}BrO{sub 2} was synthesized via one-pot reductive cyclization method and characterized by CNH analysis, FT-IR, UV-visible, mass, {sup 1}H and {sup 13}C NMR spectra, thermogravimetric analysis (TGA) and single crystal X-ray diffraction method. The compound crystallizes in monoclinic crystal system: sp. gr. P2{sub 1}/c, Z = 4. The crystal data reveals that the intermolecular interactions of the C–H···π and π···π type connect the molecules which was also visualized with the help of Hirshfeld surface analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2019

Magnetic Anisotropy of Graphene-Coated Thin Iron Films

The ab initio calculations of the magnetic anisotropy of thin (to six monolayers) nickel films and iron films with unusual fcc structures formed upon intercalation of graphene with Fe atoms are presented. The data have been obtained for both the pure-surface films and the films coated with graphene. The density functional theory and the pseudopotential method are used to calculate the magnetic moments of atoms of all the layers and to determine the total energies of the structures with different orientations of magnetic moments of iron and nickel atoms with respect to the film surface. A strong influence of graphene on the magnetic properties contacting iron films is demonstrated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2016

Influence of refraction index strength on the light propagation in dielectrics material with periodic refraction index

This study investigated the influence of refraction index strength on the light propagation in refraction index-varied dielectric material. This dielectric material served as photonic lattice. The behavior of light propagation influenced by variation of refraction index in photonic lattice was investigated. Modes of the guiding light were determined numerically using squared-operator iteration method. It was found that the greater the strength of refraction index, the smaller the guiding modes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2016

Band structure and phonon properties of lithium fluoride at high pressure

High pressure structural and electronic properties of Lithium Fluoride (LiF) have been studied by employing an ab-initio pseudopotential method and a linear response scheme within the density functional theory (DFT) in conjunction with quasi harmonic Debye model. The band structure and electronic density of states conforms that the LiF is stable and is having insulator behavior at ambient as well as at high pressure up to 1 Mbar. Conclusions based on Band structure, phonon dispersion and phonon density of states are outlined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Bethe Approximation for a Two-Dimensional Spin-Pseudospin System

We have treated a two-dimensional spin-pseudospin model, which generalizes a diluted antiferromagnetic Ising model with charged nonmagnetic impurities in the case of two types of charges. The analytical results in the Bethe approximation are compared with the results of numerical simulation using the classical Monte Carlo method for various parameters.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Charge ordering in superconducting copper oxides

Abstract Charge order has recently been identified as a leading competitor of high-temperature superconductivity in moderately doped cuprates. We provide a survey of universal and materials-specific aspects of this phenomenon, with emphasis on results obtained by scattering methods. In particular, we discuss the structure, periodicity, and stability range of the charge-ordered state, its response to various external perturbations, the influence of disorder, the coexistence and competition with superconductivity, as well as collective charge dynamics. In the context of this journal issue which honors Roger Cowley’s legacy, we also discuss the connection of charge ordering with lattice vibrations and the central-peak phenomenon. We end the review with an outlook on research opportunities offered by new synthesis methods and experimental platforms, including cuprate thin films and superlattices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

Multiresolution molecular mechanics: Implementation and efficiency

Atomistic/continuum coupling methods combine accurate atomistic methods and efficient continuum methods to simulate the behavior of highly ordered crystalline systems. Coupled methods utilize the advantages of both approaches to simulate systems at a lower computational cost, while retaining the accuracy associated with atomistic methods. Many concurrent atomistic/continuum coupling methods have been proposed in the past; however, their true computational efficiency has not been demonstrated. The present work presents an efficient implementation of a concurrent coupling method called the Multiresolution Molecular Mechanics (MMM) for serial, parallel, and adaptive analysis. First, we present the features of the software implemented along with the associated technologies. The scalability of the software implementation is demonstrated, and the competing effects of multiscale modeling and parallelization are discussed. Then, the algorithms contributing to the efficiency of the software are presented. These include algorithms for eliminating latent ghost atoms from calculations and measurement-based dynamic balancing of parallel workload. The efficiency improvements made by these algorithms are demonstrated by benchmark tests. The efficiency of the software is found to be on par with LAMMPS, a state-of-the-art Molecular Dynamics (MD) simulation code, when performing full atomistic simulations. Speed-up of the MMM method is shown to be directly proportional to the reduction of the number of the atoms visited in force computation. Finally, an adaptive MMM analysis on a nanoindentation problem, containing over a million atoms, is performed, yielding an improvement of 6.3–8.5 times in efficiency, over the full atomistic MD method. For the first time, the efficiency of a concurrent atomistic/continuum coupling method is comprehensively investigated and demonstrated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Development of Solid Isotope Harvesting Methods in Preparation for FRIB (Closeout Report)

This project developed the techniques necessary to isolate hydrolysable radiometals from irradiated accelerator components. It was a collaborative project headed by Dr. Jennifer Shusterman at Hunter College in coordination with Dr. Nick Scielzo at Lawrence Livermore National Laboratory and Dr. Gregory Severin at Michigan State University. To develop the methods for harvesting hydrolysable radiometals, both non-radioactive and radioactive experiments were conducted. Non-radioactive tests involved dissolving common accelerator materials (tungsten, copper, aluminum, and gold), adding trace amounts of Zr 4+ and Y 3+ , and then separating the added ions out again using a variety of column-based approaches. These methods were then tested on surrogate materials that were created by irradiating tungsten, copper, aluminum and gold foils with a low-purity 88 Zr beam at the National Superconducting Cyclotron Laboratory. The implanted 88 Zr (and co-implanted and daughter-product 88 Y) were recovered, validating the developed methods. MSU’s role in the project was to develop the chemistry for recovering Zr and Y from tungsten; build the target station for irradiating the foils; conduct the irradiations with the collaborators; to validate the tungsten methodology using the irradiated foils; and to disseminate the results.

07 ISOTOPE AND RADIATION SOURCES↗

DOE OSTI2016

Effect of viscous dissipation and radiation in an annular cone

The viscous dissipation is an effect due to which heat is generated inside the medium. The presence of radiation further complicates the heat transfer behavior inside porous medium. The present paper discusses the combined effect of viscous dissipation and radiation inside a porous medium confined in an annular cone with inner radius r{sub i}. The viscous dissipation and radiation terms are included in the energy equation thereby solving the coupled momentum and energy equations with the help of finite element method. The results are presented in terms of isothermal and streamline indicating the thermal and fluid flow behavior of porous medium. It is found that the combination of viscous dissipation and radiation parameter and the cone angle has significant effect on the heat transfer and fluid flow behavior inside the porous medium. The fluid velocity is found to increase with the increase in Raleigh number.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Quantum Monte Carlo Method in the Steady State

We present a numerically exact steady-state inchworm Monte Carlo method for nonequilibrium quantum impurity models. Rather than propagating an initial state to long times, the method is directly formulated in the steady state. This eliminates any need to traverse the transient dynamics and grants access to a much larger range of parameter regimes at vastly reduced computational costs. We benchmark the method on equilibrium Green’s functions of quantum dots in the noninteracting limit and in the unitary limit of the Kondo regime. We then consider correlated materials described with dynamical mean field theory and driven away from equilibrium by a bias voltage. We show that the response of a correlated material to a bias voltage differs qualitatively from the splitting of the Kondo resonance observed in bias-driven quantum dots.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Computational design of quantum defects in two-dimensional materials

We report missing atoms or atom substitutions (point defects) in crystal lattices in two-dimensional (2D) materials are potential hosts for emerging quantum technologies, such as single-photon emitters and spin quantum bits (qubits). First-principles-guided design of quantum defects in 2D materials is paving the way for rational spin qubit discovery. Here we discuss the frontier of first-principles theory development and the challenges in predicting the critical physical properties of point defects in 2D materials for quantum information technology, in particular for optoelectronic and spin-optotronic properties. Strong many-body interactions at reduced dimensionality require advanced electronic structure methods beyond mean-field theory. The great challenges for developing theoretical methods that are appropriate for strongly correlated defect states, as well as general approaches for predicting spin relaxation and the decoherence time of spin defects, are yet to be addressed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2019

Optical Properties of Planar and Annular Ternary Superconducting Photonic Crystals in Near-Zero-Permittivity Operation Range

Optical properties of ternary superconducting planar/annular photonic crystals composed of a high-temperature superconductor and two dielectrics were theoretically investigated based on transfer matrix methods in Cartesian and cylindrical coordinates. Electrodynamics of superconductor were modelled using two-fluid model. It is of interest to observe that, for a planar structure, there exists an additional high reflectance band termed as superpolariton gap near the superconducting threshold wavelength for the TM wave at oblique incidences and some reflection dips also were found in the TM reflectance. However, the superpolariton gap and reflection dips were seen for an annular geometry at higher order azimuthal number. For an annular structure, the size of superpolariton gap can be controlled by simply adjusting the starting radius. Moreover, the superpolariton gap in both structures strongly depends on the operating temperature, different combinations of dielectric refractive indices, and thicknesses of dielectric materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Extended Gutzwiller Approximation for Nonlocal Electron-Electron and Electron-Boson Correlations (I): The Theory

Understanding electron-electron and electron-photon correlations is central to uncovering the fundamental mechanisms governing material properties, particularly in systems where strong interactions give rise to emergent phenomena such as superconductivity, magnetism, and polaritonic effects. These correlations play a pivotal role in cavity quantum materials, where hybridized light-matter states enable quantum control over electronic properties. However, capturing both local and nonlocal correlations in these systems presents a significant theoretical challenge. In this work, we extend the Gutzwiller wavefunction method to include nonlocal electron-photon and electron-electron interactions, providing a unified framework to study the intricate interplay between these effects. Our approach accurately captures the long-range correlations induced by photon exchange, enabling the exploration of exotic quantum phases and the effects of cavity coupling on electronic structure. By benchmarking the method across coupling regimes, we reveal the critical role of nonlocal correlations in stabilizing phases, such as superconducting and insulating states, that are inaccessible through local interactions alone. This generalized Gutzwiller framework offers a versatile tool for understanding and designing materials that harness the transformative potential of strong light-matter coupling.

36 MATERIALS SCIENCE↗

NASA NTRS1975

The possibility of using superconductive systems in the analysis of the composition of cosmic rays

The experimental results on the use of superconductive systems onboard of spacecraft are described. To ensure low temperatures in the cryostat under weightlessness, helium was used at a pressure above the critical pressure. In flight, the temperature was controlled at six points, while the pressure and intensity of the magnetic field were controlled in the solenoids. The methodical test proved it possible to mount special installations on satellites, with extensive magnetic fields based on superconductive alloys, and particularly, low weights and low power consumption magnetic analyzers.

Anashkin, O. P.↗

DOE OSTI2019

Plasmon Enhancement of the Electric Field in Mid-Infrared Ge/Si Quantum-Dot Photodetectors with Different Thicknesses of the Active Region

The spatial distribution of the electric field in Ge/Si photodetector heterostructures coated with a gold film containing a regular two-dimensional array of subwavelength apertures is calculated by the finite-element method. The array period and aperture diameter are 1.2 and 0.7 μm, respectively. The efficiency of field enhancement is determined for different thicknesses of the active region occupied by quantum dots. It is demonstrated that the field-enhancement factor for an electromagnetic wave incident on the structure from the side of the substrate is ~3.5 times larger than that for a wave incident from the opposite side. In the first case, the field-enhancement factor varies nonmonotonically with the thickness of the active region.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗