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All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Multi-mode Analysis of Surface Losses in a Superconducting Microwave Resonator in High Magnetic Fields

This paper reports on a surface impedance measurement of a niobium titanium superconducting radio frequency (SRF) cavity in a magnetic field (up to $10\,{\rm T}$). A novel method is employed to decompose the surface resistance contributions of the cylindrical cavity end caps and walls using measurements from multiple $TM$ cavity modes. The results confirm that quality factor degradation of a NbTi SRF cavity in a high magnetic field is primarily from surfaces perpendicular to the field (the cavity end caps), while parallel surface resistances (the walls) remain relatively constant. This result is encouraging for applications needing high Q cavities in strong magnetic fields, such as the Axion Dark Matter eXperiment (ADMX), because it opens the possibility of hybrid SRF cavity construction to replace conventional copper cavities.

43 PARTICLE ACCELERATORS↗
DOE OSTI2018

Electronic, Transport, and Magnetic Properties of La-Doped Ba{sub 1−x}Fe{sub 1.9}Pt{sub 0.1}As{sub 2} (x = 0, 0.4, 0.6, 0.8) Compounds

We briefly reported the structural variation and the nature of superconductivity properties correlating with magnetic and resistivity data of La-doped Ba{sub 1−x}Fe{sub 1.9}Pt{sub 0.1}As{sub 2} compounds. A solid-state reaction method was chosen to prepare bulk-type materials. The peak definition was studied to clarify the crystal structure of the samples, and it was observed that all samples were in ThCr{sub 2}Si{sub 2}-type structures, which is in harmony with similar compositions in the literature. Critical temperatures emphasizing superconductivity states have been clarified using magnetization measurements in the temperature range 5–170 K under magnetic field at 20 Oe, and the obtained results matched with resistivity measurements’ results for consistency of critical temperatures. We obtained a limit doping number for the Ba{sub 1−x}La{sub x}Fe{sub 1.9}Pt{sub 0.1}As{sub 2} samples synthesized by the solid-state reaction method. Increasing La and decreasing Ba amounts in the Ba{sub 1−x}La{sub x}Fe{sub 1.9}Pt{sub 0.1}As{sub 2} samples showed a fluctuation in T{sub c} values with inducing superconductivity. x = 0.6 was determined to have the highest T{sub c} value for the Ba{sub 0.4}La{sub 0.6}Fe{sub 1.9}Pt{sub 0.1}As{sub 2}sample, and a further increment in the amount of La revealed a deterioration in superconductivity. Replacing La with Ba should be the reason for lattice shrinkage, and slightly, the geometric factor was affected by replacing lower radius La with bigger radius Ba in the Ba{sub 0.4}La{sub 0.6}Fe{sub 1.9}Pt{sub 0.1}As{sub 2} compound.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Mechanical behavior simulation of MEMS-based cantilever beam using COMSOL multiphysics

This paper presents the studies of mechanical behavior of MEMS cantilever beam made of poly-silicon material, using the coupling of three application modes (plane strain, electrostatics and the moving mesh) of COMSOL Multi-physics software. The cantilevers playing a key role in Micro Electro-Mechanical Systems (MEMS) devices (switches, resonators, etc) working under potential shock. This is why they require actuation under predetermined conditions, such as electrostatic force or inertial force. In this paper, we present mechanical behavior of a cantilever actuated by an electrostatic force. In addition to the simplification of calculations, the weight of the cantilever was not taken into account. Different parameters like beam displacement, electrostatics force and stress over the beam have been calculated by finite element method after having defining the geometry, the material of the cantilever model (fixed at one of ends but is free to move otherwise) and his operational space.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Electromagnetic Response of Superconducting RF Cavities

Recently reported anomalies in frequency shift of order δƒ ~ 0.1–10 kHz for Niobium SRF cavities in a narrow temperature region near T c ≃ 9 K are sensitive to the surface preparation and Nitrogen doping. We developed methods for calculating the surface current response of Nb SRF cavities, as well as the resonant frequency shift and quality factor, as functions of temperature, frequency and disorder based on the Keldysh formulation of the theory for nonequilibrium superconductivity coupled with Maxwell’s theory and boundary conditions for the response functions and electromagnetic field. We show that the anomaly is sensitive to impurity disorder. Our results for the anomaly in the frequency shift are in good agreement with experimental results for Nb with an anisotropic gap on the Fermi surface and inhomogeneous non-magnetic disorder. We also show that the quality factor as a function of the impurity scattering rate is maximum for in SRF cavities with intermediate disorder, ℏ/τΔ~O(1) with the maximum $Q$ decreasing with increasing frequency.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Rapid and semi-analytical design and simulation of a toroidal magnet made with YBCO and MgB 2 superconductors

Recent advances in second-generation (YBCO) high-temperature superconducting wire could potentially enable the design of super high performance energy storage devices that combine the high energy density of chemical storage with the high power of superconducting magnetic storage. However, the high aspect ratio and the considerable filament size of these wires require the concomitant development of dedicated optimization methods that account for the critical current density in type-II superconductors. In this study, we report on the novel application and results of a CPU-efficient semianalytical computer code based on the Radia 3-D magnetostatics software package. Our algorithm is used to simulate and optimize the energy density of a superconducting magnetic energy storage device model, based on design constraints, such as overall size and number of coils. The rapid performance of the code is pivoted on analytical calculations of the magnetic field based on an efficient implementation of the Biot-Savart law for a large variety of 3-D “base” geometries in the Radia package. The significantly reduced CPU time and simple data input in conjunction with the consideration of realistic input variables, such as material-specific, temperature, and magnetic-field-dependent critical current densities, have enabled the Radia -based algorithm to outperform finite-element approaches in CPU time at the same accuracy levels. Comparative simulations of MgB 2 and YBCO-based devices are performed at 4.2 K, in order to ascertain the realistic efficiency of the design configurations.

2G↗
DOE OSTI2022

Dynamical tuning of the chemical potential to achieve a target particle number in grand canonical Monte Carlo simulations

We present a method to facilitate Monte Carlo simulations in the grand canonical ensemble given a target mean particle number. The method imposes a fictitious dynamics on the chemical potential, to be run concurrently with the Monte Carlo sampling of the physical system. Corrections to the chemical potential are made according to time-averaged estimates of the mean and variance of the particle number, with the latter being proportional to thermodynamic compressibility. Here, we perform a variety of tests, and in all cases find rapid convergence of the chemical potential—inexactness of the tuning algorithm contributes only a minor part of the total measurement error for realistic simulations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Magnetic and Thermal Design of HTS Quadrupole Magnet for Newly Developed Superconducting Proton Cyclotron Beam Line

A magnetic and thermal design of high-temperature superconducting (HTS) quadrupole magnet for newly developed superconducting proton cyclotron was presented in this research. With superconducting technology, the design can reduce the magnet size and remove the heat loads more efficiently. Calculations are conducted with finite element method (FEM) to study the quadrupole magnet’s magnetic and thermal properties. For the magnet cold-mass and cryostat system, the heat load is mainly generated by conduction and radiation. Multilayer thermal insulation and G10 supports are used to restrict them. The magnetic field distribution in the HTS coils is calculated to consider the critical current degradation of the YBCO tapes. The effects on the field gradient quality in relation to the pole tip profile and end chamfer are analyzed. The sixth multipole component in the integral field can be improved with end chamfer. Finally, a 20 T/m HTS quadrupole magnet with integral field uniformity less than 0.05% out to 75% of the inscribed radius is proposed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Near-field radiative heat transfer between irregularly shaped dielectric particles modeled with the discrete system Green's function method

Near-field radiative heat transfer (NFRHT) between irregularly shaped dielectric particles made of SiO 2 and morphology characterized by Gaussian random spheres is studied. Particles are modeled using the discrete system Green's function (DSGF) approach, which is a volume integral numerical method based on fluctuational electrodynamics. This method is applicable to finite, three-dimensional objects, and all system interactions are defined independent of thermal excitation by a generalized system Green's function. The DSGF method is deemed suitable to model NFRHT between irregularly shaped particles after verification against the analytical solution for chains of two and three SiO 2 spheres. The NFRHT results reveal that geometric irregularity in particles leads to a reduction of the total conductance from that of comparable perfect spheres at vacuum separation distances smaller than the particle size, a regime in which NFRHT is a surface phenomenon. At vacuum separation distances larger than the particle size, NFRHT becomes a volumetric process, and the total conductance between irregularly shaped particles converges to that of comparable perfect spheres. Spectral analysis reveals, however, that particle irregularity leads to damping and broadening of resonances at all separation distances, thereby highlighting the importance of the DSGF method for spectral engineering in the near field. The reduced spectral coherence when particle size is larger than the vacuum separation distance is attributed to coupling of surface phonon-polaritons within the randomly generated, distorted particle features. For particle size smaller than the vacuum separation distance, resonance broadening and damping are linked with the multiple localized surface phonon modes supported by the composite spherical harmonic morphologies of the Gaussian random spheres. In conclusion, this paper has direct implications for thermal management of packed particle systems, with applications in radiative property control, electronics, energy conversion, and nanomanufacturing.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Investigation of New d{sup 0} Half-metallic Heusler Alloy LiCsN{sub 2} Using First-Principle Calculations

Using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method, we predicated a new d{sup 0} half-metallic Heusler compound LiCsN{sub 2} with integer total magnetic moment 4.00 μ B per formula unit based on density functional theory (DFT). Our calculation shows that this alloy has a huge half-metallic gap (1.06 eV) and a wide band gap (4.52 eV). We found the LiCsN{sub 2} alloy is a robust half-metallic material with respect to the lattice compression. It maintains the half-metallic character until the lattice constant is contracted to 6.10 Å. The Curie temperature of LiCsN{sub 2} was estimated to be 6145.4 K within the mean field approximations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Formation and structural phase transition in Co atomic chains on a Cu(775) surface

The formation of Co atomic chains on a Cu(775) surface is investigated by the kinetic Monte Carlo method. It is found that the length of Co atomic chains formed as a result of self-organization during epitaxial growth is a random quantity and its mean value depends on the parameters of the experiment. The existence of two structural phases in atomic chains is detected using the density functional theory. In the first phase, the separations between an atom and its two nearest neighbors in a chain are 0.230 and 0.280 nm. In the second phase, an atomic chain has identical atomic spacings of 0.255 nm. It is shown that the temperature of the structural phase transition depends on the length of the atomic chain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

X-ray and Theoretical Studies of 2-((5-Amino-1,3,4-thiadiazol-2-yl)thio)-1-phenylethanone

The crystal structure of 2-((5-amino-1,3,4-thiadiazol-2-yl)thio)-1-phenylethanone was determined by X-ray diffraction method. The compound crystallizes in orthorhombic crystal system, sp. gr. Pbca. The atoms that constitute thiadiazole and phenyl rings do not form any significant deviation from the ring planes. Compound has two intermolecular N–H···N hydrogen bonds and one C–H···π interaction. Using DFT/B3LYP method with 6-31G(d), 6-311G(d), 6-311G(d, p), and 6-311++G(d, p) basis sets, the molecular geometry of the compound was optimised. Bond lenghts, bond angles, torsion angles, dihedral angles, and HOMO–LUMO were calculated from the optimised geometry of the compound. The results obtained by X-ray diffraction method were compared with the results obtained through four different basis sets. Total energy of the molecule was calculated for four different basis sets.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Electronic and Magnetic Investigations of Rare-Earth Tm-doped AlGaN Ternary Alloy

Electronic structure and magnetic interaction of substitutional thulium rare earth-doped wurtzite Al{sub 0.5}Ga{sub 0.5}N ternary alloy have been performed using density-functional theory within local spin-density approximation with Hubbard-U corrections (LSDA+U) approach. The LSDA+U method is applied to the rare earth (RE) 4f states. The calculation of formation energy shows that it is more energetically favorable for a substitutional Tm atom to replace the Al atom than the Ga atom. For AlGaN:Tm, the lattices parameters are expanded due to larger ionic radius of Tm than that of Al atoms. The energy band gap of AlGaN:Tm has direct character and its width becomes small compared with that of AlGaN. The magnetic coupling between Tm ions in the nearest neighbor sites is ferromagnetic. Magnetic interaction of rare earth ion with the host states at the valence and conduction band edges has been investigated and compared to those of GaN:Mn and has been found to be relatively small.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Quantum error mitigation for Fourier moment computation

Hamiltonian moments in Fourier space—expectation values of the unitary evolution operator under a Hamiltonian at different times—provide a convenient framework to understand quantum systems. They offer insights into the energy distribution, higher-order dynamics, response functions, correlation information, and physical properties. This paper focuses on the computation of Fourier moments within the context of a nuclear effective field theory on superconducting quantum hardware. The study integrates echo verification and noise renormalization into Hadamard tests using control reversal gates. These techniques, combined with purification and error suppression methods, effectively address quantum hardware decoherence. The analysis, conducted using noise models, reveals a significant reduction in noise strength by two orders of magnitude. Moreover, quantum circuits involving up to 266 gates over five qubits demonstrate high accuracy under these methodologies when run on IBM superconducting quantum devices. Published by the American Physical Society 2025

Kiss, Oriel (ORCID:0000000174613342)↗
DOE OSTI2015

Effect of Na substitution on electronic and optical properties of CuInS{sub 2} chalcopyrite semiconductor

Electronic & optical properties of Na substituted CuNaIn{sub 2}S{sub 4} chalcopyrite semiconductors are significantly modified due to Na substitution in the Cu deficient CuInS{sub 2} semiconductor. These properties are obtained form first principle calculation using density functional theory based tight binding Linear muffin tin orbital method. The presence of Na alters the structural distortion and enhances strengths of Cu d and S p hybridization in CuNaIn{sub 2}S{sub 4}. This effect reduces band gap, in agreement with experimental observations and modify other properties significantly. Calculations of optical matrix elements (OME) and joint density of states (JDOS) show that effects of Na substitution on optical properties come through p–d hybridization and structural distortion. OME contribution is prominent near band edge. Both systems show anisotropic optical properties. - Graphical abstract: The figure shows the band structure and total density of states of CuNaIn{sub 2}S{sub 4}. It illustrates energy bands at various symmetry points, band gap and contribution of various orbitals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Route to high-$T_c$ superconductivity via CH 4 -intercalated H 3 S hydride perovskites

While exploring potential superconductors in the C-S-H ternary system using first-principles crystal structure prediction methods, we uncovered a class of hydride perovskites based on the intercalation of methane into an H 3 S framework. These intriguing H 3 S–CH 4 structures emerge as metastable at ~100 GPa. Further, electron-phonon coupling calculations indicate that phases with CSH 7 stoichiometry are potential superconductors with $T_c$ values ranging from 100 K to 190 K at megabar pressures. The results are expected to guide the experimental search for new high-$T_c$ superconductors, including those stable at lower pressures than previously documented superconducting hydrides such as H 3 S and LaH 10 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Bulk growth of <001> organic nonlinear optical (NLO) L-arginine 4-nitrophenolate 4-nitrophenol dihydrate (LAPP) single crystals by SR method

A transparent uniaxial L-arginine 4-nitrophenolate 4-nitrophenol dehydrate (LAPP) single crystal having dimension of 20 mm diameter and 45 mm length was grown by Sankaranarayanan-Ramasamy (SR) method with a growth rate of 1 mm per day. Using an identical solution the conventional crystal grown to a dimension of 8×5×5 mm{sup 3} was obtained over a period of 30 days. The crystal structure has been confirmed by single crystal X-ray diffraction measurement. The crystalline perfection of LAPP crystals grown by slow evaporation solution technique (SEST) and SR method were characterized using Vickers microhardness, UV-Vis NIR, chemical etching, dark and photo current measurements. The above study indicates that the crystal quality of the Sankaranarayanan-Ramasamy (SR) method grown LAPP is good compared to the conventional method grown crystal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Airy function approach and Numerov method to study the anharmonic oscillator potentials V(x) = Ax{sup 2α} + Bx{sup 2}

The numerical solutions of the time independent Schrödinger equation of different one-dimensional potentials forms are sometime achieved by the asymptotic iteration method. Its importance appears, for example, on its efficiency to describe vibrational system in quantum mechanics. In this paper, the Airy function approach and the Numerov method have been used and presented to study the oscillator anharmonic potential V(x) = Ax{sup 2α} + Bx{sup 2}, (A>0, B<0), with (α = 2) for quadratic, (α =3) for sextic and (α =4) for octic anharmonic oscillators. The Airy function approach is based on the replacement of the real potential V(x) by a piecewise-linear potential v(x), while, the Numerov method is based on the discretization of the wave function on the x-axis. The first energies levels have been calculated and the wave functions for the sextic system have been evaluated. These specific values are unlimited by the magnitude of A, B and α. It’s found that the obtained results are in good agreement with the previous results obtained by the asymptotic iteration method for α =3.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Crystallization and preliminary X-ray diffraction study of recombinant ribokinase from Thermus Species 2.9

Ribokinase from a thermophilic strain of Thermus species 2.9 belonging to the carbohydrate ribokinase family (EC 2.7.1.15) was isolated, purified, and crystallized. The crystallization conditions were found by the vapor-diffusion technique and were then optimized to apply the capillary counter-diffusion technique. The X-ray diffraction data set was collected from the crystals, which were grown by the counter-diffusion technique, at the SPring-8 synchrotron radiation facility to 2.87 Å resolution. The crystals belong to sp. gr. P12{sub 1}1 and have the following unit-cell parameters: a = 81.613 Å, b = 156.132 Å, c = 87.714 Å, α = γ = 90°, β = 103.819°. The X-ray diffraction data set is suitable for determining the three-dimensional structure of the protein by the molecular-replacement method.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗