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At least 127 records · Page 7

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DOE OSTI2020

Electronic energy gap closure and metal-insulator transition in dense liquid hydrogen

Here, using quantum Monte Carlo (QMC) calculations, we investigate the insulator-metal transition observed in liquid hydrogen at high pressure. Below the critical temperature of the transition from the molecular to the atomic liquid, the fundamental electronic gap closure occurs abruptly, with a small discontinuity reflecting the weak first-order transition in the thermodynamic equation of state. Above the critical temperature, molecular dissociation sets in while the gap is still open. When the gap closes, the decay of the off-diagonal reduced density matrix shows that the liquid enters a gapless, but localized, phase: there is a crossover between the insulating and the metallic liquids. Compared to different density functional theory (DFT) functionals, our QMC calculations provide larger values for the fundamental gap and the electronic density of states close to the band edges, indicating that optical properties from DFT potentially benefit from error cancellations.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Anisotropic superconductivity in the spin-vortex antiferromagnetic superconductor CaK(Fe 0.95 Ni 0.05 ) 4 As 4

High critical temperature superconductivity often occurs in systems where an antiferromagnetic order is brought near T = 0 K by slightly modifying pressure or doping. CaKFe 4 As 4 is a superconducting, stoichiometric iron-pnictide compound showing optimal superconducting critical temperature with T c as large as 35 K. Doping with Ni induces a decrease in T c and the onset of spin-vortex crystal (SVC) antiferromagnetic order, which consists of spins pointing inwards to or outwards from alternating As sites on the diagonals of the in-plane square Fe lattice. In this work we study the band structure of CaK(Fe 0.95 Ni 0.05 ) 4 As 4 (T c = 10 K, T SVC = 50 K) using quasiparticle interference with a scanning tunneling microscope and show how the SVC modifies the band structure and induces a fourfold superconducting gap anisotropy.

36 MATERIALS SCIENCE↗

NASA NTRS2016

AlMn Transition Edge Sensors for Advanced ACTPol

Advanced ACTPol (Adv ACT) will use an array of multichroic polarization sensitive AIMn transition edge sensor (TES) bolometers read out through time-division multiplexing. Aluminum doped with a low concentration of manganese can be deposited to a bulk film thickness for a more reliable superconducting critical temperature uniformity compared to thin bilayers. To build the TES, the AlMn alloy is deposited, over Nb wiring, to a specific thickness to set the TES normal resistance. The doping concentration of manganese coarsely defines the TES critical temperature, while a fine tuning is achieved by heating the deposited film to a specific temperature. The TES island is connected to the thermal bath via four silicon-nitride membranes, where their geometry defines the thermal conductance to the temperature of the bath. Lastly, the TES heat capacity is increased by addition of PdAu electrically connected to the AlMn film. Designs and performance characteristics of these AlMn TESs are presented for use in AdvACT.

Advanced ACTPol (AdvACT)↗

DOE OSTI2024

Properties of Nb x Ti (1–x) N thin films deposited on 300 mm silicon wafers for upscaling superconducting digital circuits

Scaling superconducting digital circuits requires fundamental changes in the current material set and fabrication process. The transition to 300 mm wafers and the implementation of advanced lithography are instrumental in facilitating mature CMOS processes, ensuring uniformity, and optimizing the yield. Here, this study explores the properties of Nb x Ti (1–x) N films fabricated by magnetron DC sputtering on 300 mm Si wafers. As a promising alternative to traditional Nb in device manufacturing, Nb x Ti (1–x) N offers numerous advantages, including enhanced stability and scalability to smaller dimensions, in both processing and design. As a ternary material, Nb x Ti (1–x) N allows engineering material parameters by changing deposition conditions. The engineered properties can be used to modulate device parameters through the stack and mitigate failure modes. We report characterization of Nb x Ti (1–x) N films at less than 2% thickness variability, 2.4% T c variability and 3% composition variability. Film resistivity (140–375 Ωcm) shows a strong correlation with the film oxygen content, while the critical temperature T c (4.6 K–14.1 K) is strongly affected by film stoichiometry and its microstructure has only a moderate effect on modifying T c . Our results offer insights about the interplay between film stoichiometry, film microstructure and critical temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1989

Critical transport parameters for porous media subjected to counterflow

Experimental and theoretical studies have been conducted to determine critical parameters at the onset of nonlinear counterflow in He II below the lambda point of He-4. Critical temperature differences have been measured in porous media for zero net mass flow and for Darcy permeabilities in the order of magnitude range from 10 to the -10th to 10 to the -8th sq cm. The normalized critical temperature gradients, which covered the liquid temperature range of 1.5 K to the lambda temperature, are found to vary with T proportional to the ratio of the superfluid density to the normal fluid density. This liquid temperature dependence appears to be consistent with duct data which are limited at low temperature by a Reynolds number criterion.

Frederking, T. H. K.↗

NASA NTRS1990

Photoresponse of YBa2Cu3O(7-delta) granular and epitaxial superconducting thin films

The response is reported of thin films of YBa2Cu3O(7-delta) with either a very grainy or a smooth epitaxial morphology to visible radiation. SrTiO3 substrates were employed for both types of films. The grainy films were formed by sequential multi-layer electron beam evaporation while the epitaxial films were formed by laser ablation. Both films were patterned into H shaped detectors via a negative photolithographic process employing a Br/ethanol etchant. The bridge region of the H was 50 microns wide. The patterned films formed by laser ablation and sequential evaporation had critical temperatures of 74 K and 72 K respectively. The bridge was current biased and illuminated with chopped He-Ne laser radiation and the voltage developed in response to the illumination was measured. A signal was detected only above the critical temperature and the peak of the response coincided with the resistive transition for both types of films although the correspondence was less exact for the grainy film. The details of the responses and their analysis are presented.

Valco, G. J.↗

NASA NTRS1990

Photoresponse of YBa2Cu3O(7-delta) granular and epitaxial superconducting thin films

Valco, G. J.↗

DOE OSTI2020

Tuning the Intrinsic Anisotropy with Disorder in the Ca K Fe 4 As 4 Superconductor

In this paper, we report on the anisotropy of the London penetration depth of CaKFe 4 As 4 , discussing how it relates to its electronic structure and how it modifies under introduction of disorder, both chemically induced (by Ni substitution) and irradiation induced (by 3.5-MeV protons). Indeed, CaKFe 4 As 4 is particularly suitable for the study of fundamental superconducting properties due to its stoichiometric composition, exhibiting clean-limit behavior in the pristine samples and having a fairly high critical temperature, T c ≈35 K. The London penetration depth λ L is measured with a microwave-coplanar-resonator technique that allows us to deconvolve the anisotropic contributions λ L,ab and λ L,c and obtain the anisotropy parameter γλ=λ L,c /λ L,ab . The γλ(T) found for the undoped pristine sample is in good agreement with previous literature and is here compared to ab initio density-functional-theory and Eliashberg calculations. The dependence of γλ(T) on both chemical and irradiation-induced disorder is discussed to highlight which method is more suitable to decrease the direction dependence of the electromagnetic properties while maintaining a high critical temperature. Lastly, the relevance of an intrinsic anisotropy such as γλ on application-related anisotropic parameters (critical current, pinning) is discussed in light of the recent employment of CaKFe 4 As 4 in the production of wires.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Designing multicomponent hydrides with potential high T c superconductivity

While hydrogen-rich materials have been demonstrated to exhibit high T c superconductivity at high pressures, there is an ongoing search for ternary, quaternary, and more chemically complex hydrides that achieve such high critical temperatures at much lower pressures. First-principles searches are impeded by the computational complexity of solving the Eliashberg equations for large, complex crystal structures. Here, we adopt a simplified approach using electronic indicators previously established to be correlated with superconductivity in hydrides. This is used to study complex hydride structures, which are predicted to exhibit promisingly high critical temperatures for superconductivity. In particular, we propose three classes of hydrides inspired by the Fm$\overline{3}$ m RH 3 structures that exhibit strong hydrogen network connectivity, as defined through the electron localization function. The first class [RH 11 X 3 Y] is based on a Pm$\overline{3}$m structure showing moderately high T c , where the T c estimate from electronic properties is compared with direct Eliashberg calculations and found to be surprisingly accurate. The second class of structures [(RH 11 ) 2 X 6 YZ] improves on this with promisingly high density of states with dominant hydrogen character at the Fermi energy, typically enhancing T c . The third class [(R 1 H 11 )(R 2 H 11 )X 6 YZ] improves the strong hydrogen network connectivity by introducing anisotropy in the hydrogen network through a specific doping pattern. These design principles and associated model structures provide flexibility to optimize both T c and the structural stability of complex hydrides.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Data Science Enabled Enabled Discovery of Superconductors (Final Progress Report)

This Final Technical Report describes efforts by 4 PIs at the University of Florida (Peter Hirschfeld, Richard Hennig, Greg Stewart and James Hamlin), over the period September 2019-August 2023, to use data science and machine learning techniques to discover new conventional superconductors. The PIs constructed a discovery loop with two theorists and two experimentalists to: develop algorithms to machine learn descriptors correlating strongly with the critical temperature Tc (PI's Peter Hirschfeld, UF Physics and Richard Hennig, UF Materials Science and En), synthesize and measure properties of promising materials, and feed back the knowledge gained into the prediction algorithm. This work was motivated by the theoretical prediction and experimental discovery of high-pressure, high-pressure hydride superconductors, and to find ways to recreate the high critical temperatures in these systems at ambient pressure. Highlights from the grant include: 1) a new equation for Tc in terms of moments of the electron-phonon spectral function, improving on the so-called Allen-Dynes equation (1975); 2) study of the metastable A15 superconductor Nb3Si, formed under explosive compression at ~1000GPa to determine the kinetic barrier to the ground state structure; 3) the development of ultra-fast machine-learned atomic potentials for molecular dynamics, and 4) the discovery of superconductivity at 19K in WB2 arising from metastable defect structures in the crystal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1990

Ion beam sputtering of in situ superconducting Y-Ba-Cu-O films

Oriented superconducting YBa2Cu3O7 thin films were deposited on yttria stabilized zirconia and SrTiO3 substrates by ion-beam sputtering of a nonstoichiometric oxide target. The films exhibited zero-resistance critical temperatures as high as 83.5 K without post-deposition anneals. Both the deposition rate and the c-lattice parameter data displayed two distinct regimes of dependence on the beam power of the ion source. Low-power sputtering yielded films with large c-dimensions and low Tc. Higher-power sputtering produced a continuous decrease in the c-lattice parameter and increase in critical temperature. Films having the smaller c-lattice parameters were Cu rich. The Cu content of films deposited at beam voltages of 800 V and above increased with increasing beam power.

Klein, J. D.↗

DOE OSTI2024

Probing inhomogeneous cuprate superconductivity by terahertz Josephson echo spectroscopy

Abstract Inhomogeneities crucially influence the properties of quantum materials, yet methods that can measure them remain limited and can access only a fraction of relevant observables. For example, local probes such as scanning tunnelling microscopy have documented that the electronic properties of cuprate superconductors are inhomogeneous over nanometre length scales. However, complementary techniques that can resolve higher-order correlations are needed to elucidate the nature of these inhomogeneities. Furthermore, local tunnelling probes are often effective only far below the critical temperature. Here we develop a two-dimensional terahertz spectroscopy method to measure Josephson plasmon echoes from an interlayer superconducting tunnelling resonance in a near-optimally doped cuprate. The technique allows us to study the multidimensional optical response of the interlayer Josephson coupling in the material and disentangle intrinsic lifetime broadening from extrinsic inhomogeneous broadening for interlayer superconducting tunnelling. We find that inhomogeneous broadening persists up to a substantial fraction of the critical temperature, above which this is overcome by the thermally increased lifetime broadening.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

NASA NTRS1991

Coupled bipolarons and optical phonons as a model for high-Tc superconductors

The coherence length of the new high-temperature superconductors reaches a small value which is comparable to the dimensions of the unit cell of the compound. This means that a pair consists of two holes occupying the same site or two adjacent sites. Such a situation is described by a model of the local-pairs (bipolarons). The origin of local-pairs may come not only from strong enough electron or hole-phonon interaction but also from other interactions. Independent of the specific nature of such local-pairs, they can undergo a Bose-like condensation to the superconducting state at a critical temperature which is usually much lower than the temperature of the pair formation. An interplay of ferroelectric and superconducting properties is considered within the model of hole-like local-pairs interacting with optical phonons. Therefore, researchers extend the usual local-pair Hamiltonian by including a direct interaction between the local-pairs and the optical phonons. These optical phonons are known to play an important role in the ferroelectric transition and they transform into an additional pseudo-acoustic branch at the ferroelectric critical temperature. (This is associated with nonzero electric polarization due to the existence of two separate lattices composed of negative and positive ions, respectively.)

Kasperczyk, J.↗

NASA NTRS1990

Coupled bipolarons and optical phonons as a model for high-T(sub c) superconductors

The coherence length of the new high-temperature superconductors reaches very small value which is comparable to the dimensions of unit cell of these compounds. This means that a pair consists of two holes occupying the same site or two adjacent sites. Such a situation seems to be described by a model of the local-pairs (bipolarons). The origin of local-pairs may come not only from strong enough electron or hole-phonon interaction but also from other interactions. Independent of the specific nature of such local-pairs, they can undergo a Bose-like condensation to the superconducting state at a critical temperature which is usually much lower than the temperature of the pair formation. An interplay of ferroelectric and superconducting properties is considered within the model of hole-like local-pairs interacting with optical phonons. Therefore, researchers extend the usual local-pair Hamiltonian by including a direct interaction between the local-pairs and the optical phonons. These optical phonons are known to play an important role in the ferroelectric transition, if any, and they transform into an additional pseudo-acoustic branch at the ferroelectric critical temperature. (This is associated with nonzero electric polarization due to the existence of two separate lattices composed of negative and positive ions, respectively.)

Kasperczyk, J.↗

DOE OSTI2020

Emergence of a Pseudogap in the BCS-BEC Crossover

Strongly correlated Fermi systems with pairing interactions become superfluid below a critical temperature $T_c$. The extent to which such pairing correlations alter the behavior of the liquid at temperatures $T > T_c$ is a subtle issue that remains an area of debate, in particular regarding the appearance of the so-called pseudogap in the BCS-BEC crossover of unpolarized spin-1/2 nonrelativistic matter. To shed light on this, in this work we extract several quantities of crucial importance at and around the unitary limit, namely, the odd-even staggering of the total energy, the spin susceptibility, the pairing correlation function, the condensate fraction, and the critical temperature $T_c$, using a nonperturbative, constrained-ensemble quantum Monte Carlo algorithm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Cylindrical Magnetron Development for Nb3sn Deposition via Magnetron Sputtering

Due to its better superconducting properties (critical temperature Tc~ 18.3 K, superheating field Hsh~ 400 mT), Nb₃Sn is considered as a potential alternative to niobium (Tc~ 9.25 K, Hsh~ 200 mT) for superconducting radiofrequency (SRF) cavities for particle acceleration. Magnetron sputtering is an effective method to produce superconducting Nb₃Sn films. We deposited superconducting Nb₃Sn films on samples with magnetron sputtering using co-sputtering, sequential sputtering, and sputtering from a stoichiometric target. Nb₃Sn films produced by magnetron sputtering in our previous experiments have achieved DC superconducting critical temperature up to 17.93 K and RF superconducting transition at 17.2 K. A magnetron sputtering system with two identical cylindrical cathodes that can be used to sputter Nb₃Sn films on cavities has been designed and is under development now. We report on the design and the current progress on the development of the system.

43 PARTICLE ACCELERATORS↗

DOE OSTI2021

Theoretical Analysis of a Single-Stage Gas-fired Ejector Heat Pump Water Heater

Ejector-driven systems have the ability to operate at high efficiencies, utilizing recycled thermal energy as a power source. For a typical ejector heat pump (EHP) system, the increase of the condenser temperature reduces the coefficient of performance (COP). In addition, if the condenser temperature is higher than the critical temperature, the ejector may not function. In this situation, the condenser temperature must be reduced, and an additional heater will be utilized to heat the production water from the condenser temperature to the desired temperature. In this study, a single-stage gas-fired EHP is investigated and thermodynamically modeled to optimize the system COP for the purpose of heating water by utilizing the thermal energy from the ambient air. The effects of the high-temperature evaporator (HTE) and low-temperature evaporator (LTE) on the ejector critical back pressure and the EHP system performance are examined for a HTE temperature range of 120–180 °C and LTE temperatures of 15.5, 17.5, and 19.5 °C. Our results show that an optimized COP for the EHP system exists and is dependent on HTE and LTE temperatures and the primary nozzle throat diameter. In addition, it is found that the peak EHP COP does not necessarily coincide with a large ejector COP. From this study, a maximum EHP COP of 1.31 is achieved at a HTE temperature of 170 °C and LTE temperature of 19.5 °C with a total heating capacity of 15.98 kW.

42 ENGINEERING↗

DOE OSTI2026

Interface and Thermophysical Properties of R 32 Refrigerant

Driven by the urgent demand for efficient cooling in microelectronics and advanced thermal management systems, difluoromethane (R32/CH 2 F 2 ) has emerged as a promising candidate owing to its favorable thermophysical properties, including high heat transfer efficiency and low viscosity. While bulk properties such as density, viscosity, and thermal conductivity have been widely studied, interfacial properties, including surface tension and interfacial thickness, remain comparatively underexplored, despite their importance in phase-transition dynamics. Here, we perform molecular dynamics (MD) simulations from 180 to 300 K using an optimized transferable force field for fluoropropenes with enhanced electrostatics to assess both bulk and interfacial behavior of R32. Simulations reproduced density within ±2.1%, viscosity within 3.05%, and thermal conductivity within 7.41% of NIST reference data. Heat capacities (C p and C v ) were predicted within 5%. For interfacial properties, surface tension trends were reproduced within 13.58% deviation, and the vapor–liquid coexistence curve closely matched reference data, yielding a critical temperature of 345.7 K (1.6% deviation) and a critical density of 0.397 g/cm 3 (6.4% deviation). Importantly, the vapor–liquid interface exhibited pronounced temperature-dependent broadening across the 180–290 K range. This behavior correlates with increasing molecular kinetic energy, reduction in intermolecular cohesive interactions, and a progressive loss of preferential dipole alignment, which collectively enhance thermal fluctuation amplitudes at elevated temperatures. These validated results provide predictive molecular-level insights, particularly for interfacial properties that remain less characterized. By reducing property prediction errors in key parameters such as critical temperature, this work provides reliable inputs for heat-exchanger and system models. Such correlations can support optimized component sizing, improved performance, and reduced refrigerant charge. Beyond R32, the methodology offers a transferable framework for blended and next-generation low-GWP refrigerants, contributing to sustainable thermal management aligned with the 2027 EU F-Gas regulation and 2030 Kigali Amendment.

Fluids↗