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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Spectroscopic study of the coupling effect between the two gaps of magnesium diboride on its RF properties

This program studied the two-gap nature of magnesium diboride and its possible effects on the superconducting rf properties of this material. Magnesium diboride (MgB 2 ) is a BCS superconductor with a superconducting critical temperature of 39 K, high critical current density and no weak link behavior across the grain boundary. These properties make this material ideal for both power applications and electronic devices. In particular, the high superconducting critical temperature and high thermodynamic field suggests that MgB 2 could be an ideal material also for superconducting radio frequency (SRF) cavities operating at a much higher temperature than Nb cavities and, therefore, reducing noticeably the cryogenics costs. However, MgB 2 is a two gap superconductor and it has been suggested that the RF properties are dominated by the smaller gap, which would make this material not competitive with Nb and especially Nb 3 Sn. The main problem does not seem to be the double-gap nature of this material but rather the weak-coupling of the two gaps that in the presence of an RF field suppresses superconductivity all together at fields much lower than the thermodynamic field. The main goal of this proposal is to address the fundamental question of the coupling between the two gaps in MgB 2 and understand if it is possible to control it and ultimately improve the RF performance of MgB 2 . The project studied these questions by measuring the density of states in the presence of an in-plane current and focused on the effect of controlled disorder. Disorder, indeed, provides an important knob to tune the properties of MgB2 and provides the possibility of changing the coupling between the two bands, making this material a competitive material for SRF applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Superconductivity, charge density waves, and bipolarons in the Holstein model

The electron-phonon ( e-ph ) interaction remains of great interest in condensed matter physics and plays a vital role in realizing superconductors, charge density waves (CDW), and polarons. We study the two-dimensional Holstein model for e-ph coupling using determinant quantum Monte Carlo across a wide range of its phase diagram as a function of temperature, electron density, dimensionless e-ph coupling strength, and the adiabatic ratio of the phonon frequency to the Fermi energy. We describe the behavior of the CDW correlations, the competition between superconducting and CDW orders and polaron formation, the optimal conditions for superconductivity, and the transition from the weak-coupling regime to the strong-coupling regime. Superconductivity is optimized at intermediate e-ph coupling strength and intermediate electron density, and the superconducting correlations increase monotonically with phonon frequency. The global maximum for superconductivity in the Holstein model occurs at large phonon frequency, the limit where an attractive Hubbard model effectively describes the physics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Effects of Coulomb coupling on friction in strongly magnetized plasmas

The friction force on a test particle traveling through a plasma that is both strongly coupled and strongly magnetized is studied using molecular dynamics simulations. In addition to the usual stopping power component aligned antiparallel to the velocity, a transverse component that is perpendicular to both the velocity and Lorentz force is observed. This component, which was recently discovered in weakly coupled plasmas, is found to increase in both absolute and relative magnitude in the strongly coupled regime. Strong coupling is also observed to induce a third component of the friction force in the direction of the Lorentz force. These first-principles simulations reveal novel physics associated with collisions in strongly coupled, strongly magnetized, plasmas that are not predicted by existing kinetic theories. The effect is expected to influence macroscopic transport in a number of laboratory experiments and astrophysical plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Two Distinct Cu(II)-V(IV) Superexchange Interactions with Similar Bond Angles in a Triangular ?CuV2? Fragment

The strength and sign of superexchange interactions are often predicted on the basis of the bond angles between magnetic ions, but complications may arise in situations with a nontrivial arrangement of the magnetic orbitals. We report on a novel molecular tetramer compound [Cu(H2O)dmbpy]2[V2O2F8] (dmbpy = 4,4 '-dimethyl-2,2 ' bipyridyl) that is composed of triangular "CuV2" fragments and displays a spin gap behavior. By combining first-principles calculations and electronic models, we reveal that superexchange Cu-V interactions carry drastically diHerent coupling strengths along two Cu-F-V pathways with comparable bond angles in the triangular "CuV2" fragment. Counterintuitively, their strong disparity is found to originate from the restricted symmetry of the half-filled Cu dx2-y2 orbital stabilized by the crystal field, leading to one dominating antiferromagnetic Cu-V coupling in each fragment. We revisit the magnetic properties of the reported spin-gapped chain compound [enH2]Cu(H2O)2[V2O2F8] (enH2 = ethylene diammonium) containing similar triangular "CuV2" fragments, and the magnetic behavior of the molecular tetramer and the chain compounds is rationalized as that of weakly coupled spin dimers and spin trimers, respectively. This work demonstrates that fundamentally diHerent magnetic couplings can be observed between magnetic ions with similar bond angles in a single spin motif, thus providing a strategy to introduce various exchange interactions combined with low dimensionality in heterometallic Cu(II)-V(IV) compounds.

Complexes↗
DOE OSTI2022

A Multicomponent Reactive Transport Model for Integrated Surface‐Subsurface Hydrology Problems

Abstract Despite the widespread use of integrated hydrology models in a variety of applications, consideration of multicomponent reactive transport is still not common. The implementation of these processes requires coupling transport at the surface‐subsurface interface and efficient solution of the non‐linear geochemical model that is consistent with the integrated hydrology solution. The Advanced Terrestrial Simulator provides a flexible multiphysics framework that facilitated this process. In this work, the integrated reactive transport process kernel (PK) was weakly coupled to the integrated hydrology PK. In turn, integrated transport and reactions were coupled using an operator splitting approach. This splitting enabled an explicit solution of the integrated transport problem, including a novel algorithm to calculate exchange fluxes across the surface‐subsurface interface and a point‐by‐point solution of the geochemical problem. Geochemical capabilities were added using well‐established external codes, but rather than using a custom interface to each, a generic interface was used that clearly specifies the variables and operations used by the chemistry PK. The implementation is demonstrated with two example simulations: transport of a tracer in a soil column as it saturates over time and water ponds on the surface and reactive transport in a hillslope driven by successive wet‐dry cycles that result in infiltration, runoff and exfiltration processes.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Topological Kondo effect with spinful Majorana fermions

Motivated by the importance of studying topological superconductors beyond the mean-field approximation, we here investigate mesoscopic islands of time-reversal-invariant topological superconductors. We characterize the spectrum in the presence of strong order-parameter fluctuations in the presence of an arbitrary number of Kramers pairs of Majorana edge states and study the effect of coupling the Coulomb blockaded island to external leads. In the case of an odd fermionic parity on the island, we derive an unconventional Kondo Hamiltonian in which metallic leads couple to both topological Majorana degrees of freedom (which keep track of the parity in different leads) and the overall spin 1 2 in the island. For the simplest case of a single wire (two pairs of Majorana edge states), we demonstrate that anisotropies are irrelevant in the weak coupling renormalization group flow. This permits us to solve the Kondo problem in the vicinity of a Toulouse-type point using Abelian bosonization. We demonstrate a residual ground-state entropy of ln ( 2 ) , which is protected by spin-rotation symmetry, but reduced to ln ( 2 ) (as in the spinless topological Kondo effect) by symmetry-breaking perturbations. In the symmetric case, we further demonstrate the simultaneous presence of both Fermi-liquid and non-Fermi-liquid-like thermodynamics (depending on the observable) and derive charge and spin transport signatures of the Coulomb blockaded island. Published by the American Physical Society 2024

Materials Science↗
DOE OSTI2021

The Exascale Framework for High Fidelity coupled Simulations (EFFIS): Enabling whole device modeling in fusion science

We present the Exascale Framework for High Fidelity coupled Simulations (EFFIS), a workflow and code coupling framework developed as part of the Whole Device Modeling Application (WDMApp) in the Exascale Computing Project. EFFIS consists of a library, command line utilities, and a collection of run-time daemons. Together, these software products enable users to easily compose and execute workflows that include: strong or weak coupling, in situ (or offline) analysis/visualization/monitoring, command-and-control actions, remote dashboard integration, and more. We describe WDMApp physics coupling cases and computer science requirements that motivate the design of the EFFIS framework. Furthermore, we explain the essential enabling technology that EFFIS leverages: ADIOS for performant data movement, PerfStubs/TAU for performance monitoring, and an advanced COUPLER for transforming coupling data from its native format to the representation needed by another application. Finally, we demonstrate EFFIS using coupled multi-simulation WDMApp workflows and exemplify how the framework supports the project’s needs. We show that EFFIS and its associated services for data movement, visualization, and performance collection does not introduce appreciable overhead to the WDMApp workflow and that the resource-dominant application’s idle time while waiting for data is minimal.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Diffusion coefficients in the envelopes of white dwarfs

The diffusion of elements is a key process in understanding the unusual surface composition of white dwarfs and their spectral evolution. The diffusion coefficients of Paquette et al. have been widely used to model diffusion in white dwarfs. In this work, we perform new calculations of the coefficients of interdiffusion and ionic thermal diffusion with (1) a more advanced model that uses a recent modification of the calculation of the collision integrals that is more suitable for the partially ionized, partially degenerate, and moderately coupled plasma and (2) classical molecular dynamics. The coefficients are evaluated for silicon and calcium in white dwarf envelopes of hydrogen and helium. A comparison of our results with Paquette et al. shows that the latter systematically underestimates the coefficient of interdiffusion yet provides reliable estimates for the relatively weakly coupled plasmas found in nearly all types of stars, as well as in white dwarfs with hydrogen envelopes. In white dwarfs with cool helium envelopes (${T}_{\mathrm{eff}}$ < 15,000 K), the difference grows to more than a factor of two. We also explored the effect of the ionization model used to determine the charges of the ions and found that it can be a substantial source of discrepancy between different calculations. Finally, we consider the relative diffusion timescales of Si and Ca in the context of the pollution of white dwarf photospheres by accreted planetesimals and find factor of ≳3 differences between calculations based on Paquette et al. and our model.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

coh3

CoH3 (CoH ver.3) is an optical model, exciton pre-equilibrium, and Hauser-Feshbach statistical model code, which calculates nuclear reaction cross sections for medium to heavy targets in the keV to MeV energy region. This program is written in standard C++, divided into approximately 200 source and header files. CoH solves the Schroedinger equation for optical potentials defined in the code, and calculates differential elastic scattering, reaction, and total cross sections, for neutron, proton, deuteron, triton, 3He, and alpha-particle. Deformed optical potentials are solved with the coupled-channels method, in which the ground state rotational band members, or vibrational phonon states are coupled. The optical model gives particle transmission coefficients that are fed into the statistical model calculations. CoH includes the pre-equilibrium model (exciton model), the direct/semidirect capture model, and the multi-stage Hauser-Feshbach statistical decay with width fluctuation correction based on the Gaussian orthogonal ensemble. For weakly coupled levels, the DWBA (distorted wave Born approximation) method is used to calculate the direct inelastic scattering process to the excited states.

Kawano, Toshihiko↗
DOE OSTI2022

Spin-triplet superconductivity from intervalley Goldstone modes in magic-angle graphene

Here, we consider magic-angle graphene in the doping regime around charge neutrality, and we study the connection between a recently proposed intervalley coherent insulator at zero doping and the neighboring superconducting domes. The magic-angle graphene continuum model has an emergent U(1) valley-charge conservation symmetry and an emergent SU(2) symmetry corresponding to opposite spin rotations in the two valleys. The intervalley coherent insulator spontaneously breaks both these emergent symmetries, and as a result has four Goldstone modes that couple to doped charge carriers. We derive the effective interaction mediated by the Goldstone modes, and we study its role in electron pair formation. The SU(2) Goldstone modes generate a ferromagnetic interaction, which is attractive in spin-triplet pairing channels and repulsive in spin-singlet channels. From a weak-coupling BCS calculation, we find the leading superconducting instability in the p-wave channel.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2025

Finite-temperature phase diagram of the Berenstein-Maldacena-Nastase matrix model on the lattice

We investigate the thermal phase structure of the Berenstein-Maldacena-Nastase matrix model using nonperturbative lattice Monte Carlo calculations. Our main analyses span 3 orders of magnitude in the coupling, involving systems with sizes up to 𝑁𝜏 =24 lattice sites and SU⁡(𝑁) gauge groups with 8 ≤𝑁 ≤16. In addition, we carry out extended checks of discretization artifacts for 𝑁𝜏 ≤128 and gauge group SU(4). We find results for the deconfinement temperature that interpolate between the perturbative prediction at weak coupling and the large-𝑁 dual supergravity calculation at strong coupling. While we confirm that the phase transition is first order for strong coupling, it appears to be continuous for weaker couplings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1990

Evidence for chaotic fault interactions in the seismicity of the San Andreas fault and Nankai trough

The dynamical behavior introduced by fault interactions is examined here using a simple spring-loaded, slider-block model with velocity-weakening friction. The model consists of two slider blocks coupled to each other and to a constant-velocity driver by elastic springs. For an asymmetric system in which the frictional forces on the two blocks are not equal, the solutions exhibit chaotic behavior. The system's behavior over a range of parameter values seems to be generally analogous to that of weakly coupled segments of an active fault. Similarities between the model simulations and observed patterns of seismicity on the south central San Andreas fault in California and in the Nankai trough along the coast of southwestern Japan.

Huang, Jie↗
DOE OSTI2024

Combination of searches for heavy spin-1 resonances using 139 fb -1 of proton-proton collision data at $\sqrt{s}$ = 13 TeV with the ATLAS detector

A combination of searches for new heavy spin-1 resonances decaying into different pairings of W, Z, or Higgs bosons, as well as directly into leptons or quarks, is presented. The data sample used corresponds to 139 fb -1 of proton-proton collisions at $\sqrt{s}$ = 13 TeV collected during 2015–2018 with the ATLAS detector at the CERN Large Hadron Collider. Analyses selecting quark pairs (qq, bb, $t\overline{t}$, and tb) or third-generation leptons (τν and ττ) are included in this kind of combination for the first time. A simplified model predicting a spin-1 heavy vector-boson triplet is used. Cross-section limits are set at the 95% confidence level and are compared with predictions for the benchmark model. These limits are also expressed in terms of constraints on couplings of the heavy vector-boson triplet to quarks, leptons, and the Higgs boson. The complementarity of the various analyses increases the sensitivity to new physics, and the resulting constraints are stronger than those from any individual analysis considered. The data exclude a heavy vector-boson triplet with mass below 5.8 TeV in a weakly coupled scenario, below 4.4 TeV in a strongly coupled scenario, and up to 1.5 TeV in the case of production via vector-boson fusion.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Measurement of t -channel production of single top quarks and antiquarks in pp collisions at 13 TeV using the full ATLAS Run 2 data sample

The production of single top quarks and top antiquarks via the t-channel exchange of a virtual W boson is measured in proton-proton collisions at a centre-of-mass energy of 13 TeV at the LHC using 140 fb -1 of ATLAS data. The total cross-sections are determined to be σ(tq) = 137$^{+8}_{-8}$ pb and σ($\bar{t}q$) = 84$^{+6}_{-5}$ pb for top-quark and top-antiquark production, respectively. The combined cross-section is found to be σ(tq + $\bar{t}q$) = 221$^{+13}_{-13}$ pb and the cross-section ratio is R t = σ(tq) / σ($\bar{t}q$) = 1.636$^{+0.036}_{-0.034}$. The predictions at next-to-next-to-leading-order in quantum chromodynamics are in good agreement with these measurements. The predicted value of R t using different sets of parton distribution functions is compared with the measured value, demonstrating the potential to further constrain the functions when using this result in global fits. The measured cross-sections are interpreted in an effective field theory approach, setting limits at the 95% confidence level on the strength of a four-quark operator and an operator coupling the third quark generation to the Higgs boson doublet: -0.37 < C$^{3,1}_{Qq}$ /Λ 2 < 0.06 and -0.87 < C$^{3}_{ΦQ}$ / Λ 2 < 1.42. The constraint |V tb | > 0.95 at the 95% confdence level is derived from the measured value of σ(tq + $\bar{t}q$), assuming that the Wtb interaction is a left-handed weak coupling and that |V tb | $\gg$ |V td |, |V ts |. In a more general approach, pairs of CKM matrix elements involving top quarks are simultaneously constrained, leading to confdence contours in the corresponding two-dimensional parameter spaces.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Uncertain role of clouds in shaping summertime atmosphere-sea ice connections in reanalyses and CMIP6 models

Downwelling longwave radiation (DLR) driven by the atmospheric and cloud conditions in the troposphere is suggested to be a dominant factor to determine the summertime net surface energy budget over the Arctic Ocean and thus plays a key role to shape the September sea ice. We use reanalyses and the self-organizing map (SOM) method to distinguish CMIP6 model performance in replicating the observed strong atmosphere-DLR connection. We find all models can reasonably simulate the linkage between key atmosphere variables and the clear sky DLR but behave differently in replicating the atmosphere-DLR connection due to cloud forcing. In ERA5 and strongly coupled models, tropospheric high pressure is associated with decreased clouds in the mid- and high-levels and increased clouds near the surface. This out-of-phase structure indicates that DLR cloud forcing is nearly neutral, making the clear sky DLR more important to bridge JJA circulation to late-summer sea ice. In MERRA-2 and weakly coupled models, tropospheric clouds display a vertically homogeneous reduction; the cloud DLR is thus strongly reduced due to the cooling effect, which partially cancels out the clear sky DLR and makes the total DLR less efficient to translate circulation forcing to sea ice. The differences of cloud vertical distribution in CMIP6 appear to be differentiated by circulation related relative humidity. Therefore, a better understanding of the discrepancy of different reanalyses and remote sensing products is critical to comprehensively evaluate simulated interactions among circulation, clouds, sea ice and energy budget at the surface in summer.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Experimental Quantification of Spin–Phonon Coupling in Molecular Qubits Using Inelastic Neutron Scattering

Electronic spin superposition states enable nanoscale sensing through their sensitivity to the local environment, yet their sensitivity to vibrational motion also limits their coherence times. In molecular spin systems, chemical tunability and atomicscale resolution are accompanied by a dense, thermally accessible phonon spectrum that introduces efficient spin relaxation pathways. Despite extensive theoretical work, there is little experimental consensus on which vibrational energies dominate spin relaxation or how molecular structure controls spin−phonon coupling (SPC). We present a fully experimental method to quantify SPC coefficients by combining temperature-dependent vibrational spectra from inelastic neutron scattering with spin relaxation rates measured by electron paramagnetic resonance. We apply this framework to two model S = 1/2 systems, copper(II) phthalocyanine (CuPc) and copper(II) octaethylporphyrin (CuOEP). Two distinct relaxation regimes emerge: below 40 K, weakly coupled lattice modes below 50 cm −1 dominate, whereas above 40 K, optical phonons above ∼185 cm −1 become thermally populated and drive relaxation with SPC coefficients nearly 3 orders of magnitude larger. Structural distortions in CuOEP that break planar symmetry soften the crystal lattice and enhance anharmonic scattering but also raise the energy of stretching modes at the molecular core where the spins reside. This redistributes vibrational energy toward the molecular periphery and out of plane, ultimately reducing SPC relative to CuPc and enabling room-temperature spin coherence in CuOEP. Although our method does not provide mode-specific SPC coefficients, it quantifies contributions from distinct spectral regions and establishes a broadly applicable, fully experimental link between crystal structure, lattice dynamics, and spin relaxation.

Lohaus, Stefan H. [California Institute of Technol↗
DOE OSTI2023

Estimating Ocean Observation Impacts on Coupled Atmosphere‐Ocean Models Using Ensemble Forecast Sensitivity to Observation (EFSO)

Ensemble Forecast Sensitivity to Observation (EFSO) is a technique that can efficiently identify the beneficial/detrimental impacts of every observation in ensemble-based data assimilation (DA). While EFSO has been successfully employed on atmospheric DA, it has never been applied to ocean or coupled DA due to the lack of a suitable error norm for oceanic variables. This study introduces a new density-based error norm incorporating sea temperature and salinity forecast errors, making EFSO applicable to ocean DA for the first time. We implemented the oceanic EFSO on the CFSv2-LETKF and investigated the impact of ocean observations under a weakly coupled DA framework. By removing the detrimental ocean observations detected by EFSO, the CFSv2 forecasts were significantly improved, showing the validation of impact estimation and the great potential of EFSO to be extended as a data selection criterion.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Polarization Switching on the Open Surfaces of the Wurtzite Ferroelectric Nitrides: Ferroelectric Subsystems and Electrochemical Reactivity

Binary ferroelectric nitrides are promising materials for information technologies and power electronics. However, polarization switching in these materials is highly unusual. From the structural perspective, polarization reversal is associated with the change of the effective polarity at the surfaces and interfaces from N‐to‐M terminated, suggesting strong coupling between ferroelectric and chemical phenomena. Phenomenologically, macroscopic studies demonstrate the presence of complex time dependent phenomena including wake‐up. Here, in this study, the polarization switching using the multidimensional high‐resolution piezoresponse force microscopy (PFM) and spectroscopy is explored, detecting both the evolution of induced ferroelectric domain, electromechanical response, and surface deformation during first‐order reversal curve measurements. The presence of two weakly coupled ferroelectric subsystems are demonstrated and the bias‐induced electrochemical reactivity. The observed behaviors are very similar to the recent studies of other wurtzite system but additionally include electrochemical reactivity, suggesting the universality of these behaviors for the wurtzite binary ferroelectrics. These studies suggest potential of high‐resolution multimodal PFM spectroscopies to resolve complex coupled polarization dynamics in materials. Furthermore, these PFM based studies are fully consistent with the recent electron microscopy observations of the shark‐teeth like ferroelectric domains in nitrides. Hence, it is believed that these studies establish the universal phenomenological picture of polarization switching in binary wurtzite.

36 MATERIALS SCIENCE↗