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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 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Gapless Higgs mode in the Fulde-Ferrell-Larkin-Ovchinnikov state of a superconductor

We report the Higgs mode associated with amplitude fluctuations of the superconducting gap in uniform superconductors is usually heavy, which makes its excitation and detection difficult. We report on the existence of a gapless Higgs mode in the Fulde-Ferrell-Larkin-Ovchinnikov states. This feature originates from the Goldstone mode associated with translation-symmetry breaking. The existence of the gapless Higgs mode is demonstrated by using both a phenomenological model and microscopic Bardeen-Cooper-Schrieffer (BCS) theory. The gapless Higgs mode can avoid the decay into other low-energy excitations, which renders it stable and detectable.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Symmetry breaking forms split-off flat bands in quantum oxides controlling metal versus insulator phases

The crystal structure used as input to electronic structure calculation of conventionally bonded solids consists primarily of the standard crystallographic degrees of freedom. Quantum solids sometimes have additional microscopic degrees of freedom (m-DOF) nested within the crystallographic structure. These might include local motifs including positional (Peierls dimers, deformed octahedra, Jahn-Teller distortions), magnetic (local moment configurations) and dipolar (local ferroelectric configurations). Such motifs can be observed experimentally via local probes that avoid averaging, and theoretically as distinct total energy lowering features relative to more simplified “average crystallographic structures”. Here we examine the ability of electronic structure methods independent of strong correlation physics to explain the broad phenomenology of metal-insulator selectivity in quantum oxides by energy-lowering symmetry breaking. We do this by avoiding the restriction of considering only (i) electron-electron interactions in a fixed unresponsive lattice—as done in Mott strong correlation explanations—allowing, however, (ii) local positional and magnetic motifs that coexist within a crystallographic landscape. We find in a broad range of quantum oxides with different symmetry breaking modes the formation of split-off flat bands that can also control metallic versus insulating characteristics. The split-off band effect is common to magnetic and non-magnetic materials, including both binary and ternary oxides. One finds that when such local symmetry breaking motifs are considered in mean-field-like (e.g. density functional theory) electronic structure calculations of quantum oxides, they explain many of the observed trends in metal vs insulator phases discussed otherwise in prior literature via strong correlation in symmetry unbroken view.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Computational Fermi Level Engineering and Doping-Type Conversion of Ga2O3 Via Three-Step Processing

Ga2O3 is being actively explored for power electronics, deep-ultraviolet optoelectronics, and other applications due to its ultra-wide bandgap and low projected fabrication cost of large-size and high-quality crystals. N-type doping of Ga2O3 can be achieved and tuned, but p-type doping faces fundamental obstacles due to deep character of acceptor levels and polaron transport of resulting holes. However, successful engineering of Ga2O3 based devices requires critical control of doping density, Fermi level position, and free carrier concentration, providing opportunities for predictive process simulation. We use first-principles defect theory and defect equilibrium calculations to simulate a 3-step growth-annealing-quench protocol for hydrogen assisted Mg doping in Ga2O3, taking into account the hydrogen-oxygen-water gas phase equilibrium. We predict type conversion to a net p-type regime following O-rich annealing after growth under reducing conditions in the presence of H2. This process is similar to the Mg acceptor activation by H removal in GaN. We show that there is an optimal temperature that maximizes the net acceptor density during the equilibrium annealing step for a given Mg doping level. Quenching of non-equilibrium annealed samples then results in a Fermi level EF below mid-gap down to about EV +1.5 eV, creating a significant number of uncompensated neutral MgGa0 acceptors. The resulting free hole concentration in quenched samples is very low (109 – 1012 cm-3) due to deep energy level of these Mg acceptors, but this type converted Ga2O3 material can create a significant built-in field in a p-n junction with an adjoining n-type material. Additionally, the electron concentration is greatly suppressed in such acceptor-doped Ga2O3, which could enable the use as a current blocking layer to fabricate normally-off (enhancement-mode) vertical Ga2O3 based metal-oxide-semiconductor field effect transistors (MOSFETs), and as a guard ring for edge termination in MOSFETs and Schottky barrier diodes (SBDs) with increased breakdown voltage.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS,M↗
DOE OSTI2023

On the relationship between the multi-region relaxed variational principle and resistive inner-layer theory

We show that the variational energy principle of the multi-region relaxed magnetohydrodynamic (MRxMHD) model can be used to predict finite-pressure linear tearing instabilities. In this model, the plasma volume is sliced into sub-volumes separated by 'ideal interfaces', and in each volume the magnetic field relaxes to a Taylor state, where the pressure gradient $\nabla p = 0$. The MRxMHD model is implemented in the Stepped-Pressure Equilibrium Code (SPEC) so that the equilibrium solution in each region is computed while preserving the force balance across the interfaces. As SPEC computes the Hessian matrix (a discretized stability matrix), the stability of an MRxMHD equilibrium can also be computed with SPEC. In this article, using SPEC, we investigate the effect of local pressure gradients and the $\nabla p = 0$ in the vicinity of the resonant surface of a tearing mode. For low-beta plasma, we have been able to illustrate a relationship between the resistive singular-layer theory (Coppi et al 1966 Nucl. Fusion6 101; Glasser et al 1975 Phys. Fluids18 875–88) and the MRxMHD model. Within the singular layer, the volume-averaged magnetic helicity and the flux-averaged toroidal flux are shown to be the invariants for the linear tearing modes in SPEC simulations. Our technique to compute MRxMHD stability is first tested numerically in a cylindrical tokamak and its application in toroidal geometry is demonstrated. We demonstrate an agreement between the stability boundary obtained with SPEC simulation and the resistive inner-layer theories.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2024

Sprain energy consequences for damage localization and fracture mechanics

The 2023 smooth Lagrangian Crack-Band Model (slCBM), inspired by the 2020 invention of the gap test, prevented spurious damage localization during fracture growth by introducing the second gradient of the displacement field vector, named the “sprain,” as the localization limiter. The key idea was that, in the finite element implementation, the displacement vector and its gradient should be treated as independent fields with the lowest ( C 0 ) continuity, constrained by a second-order Lagrange multiplier tensor. Coupled with a realistic constitutive law for triaxial softening damage, such as microplane model M7, the known limitations of the classical Crack Band Model were eliminated. Here, we show that the slCBM closely reproduces the size effect revealed by the gap test at various crack-parallel stresses. To describe it, we present an approximate corrective formula, although a strong loading-path dependence limits its applicability. Except for the rare case of zero crack-parallel stresses, the fracture predictions of the line crack models (linear elastic fracture mechanics, phase-field, extended finite element method (XFEM), cohesive crack models) can be as much as 100% in error. We argue that the localization limiter concept must be extended by including the resistance to material rotation gradients. We also show that, without this resistance, the existing strain-gradient damage theories may predict a wrong fracture pattern and have, for Mode II and III fractures, a load capacity error as much as 55%. Finally, we argue that the crack-parallel stress effect must occur in all materials, ranging from concrete to atomistically sharp cracks in crystals.

Science & Technology - Other Topics↗
DOE OSTI2025

MHD, disruptions and control physics: Chapter 4 of the special issue: on the path to tokamak burning plasma operation

In this chapter, we review the progress in MHD stability, disruptions and control in magnetic fusion research that has occurred over the past (more than) one and a half decades since the publication by Hender et al in 2007 on the same topic as part of the update of ITER Physics Basis. During this period, remarkable progress has been achieved in the understanding of the basic physics and overall control of MHD instabilities through a wide spectrum of dedicated experiments, theory and modeling. The sawtooth activities are probably today one of the best understood of MHD events and very robust control schemes have been developed for reliable operation of tokamaks through core heating. Similarly, significant improvements have been achieved in understanding and control of neoclassical tearing modes, resistive wall modes or locked modes and their control through ECCD or error field control. The field of disruption prediction through application of artificial intelligence, machine learning or deep learning methods, which had already started at the time of the 2007 review, has progressed significantly due to general progress in these fields and application of newer, more sophisticated algorithms. However, although remarkable progress has been achieved in the field of Disruptions, their understanding, prediction, possible avoidance and mitigation still remain probably the most active fields of R&D globally in this field. This is especially because reactor grade machines like ITER and DEMO will be much less tolerant in respect of disruptions and runaway currents, and their occurrences must be either avoided altogether or minimized to an acceptable value without causing any significant hindrance to robust machine operations. This review is intended to present a broad spectrum of the R&D that has occurred in this field in support of ITER, which will also be of immense significance for all future machines, especially reactors like DEMO.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Pressure control of the spin reorientation transition in the rare-earth orthoferrite YbFeO 3

YbFeO 3 is exceptional among the rare-earth orthoferrites for having the lowest spin-reorientation transition (SRT) temperature, T SRT ≃8K, which makes it particularly appealing to examine the interplay between noncollinear magnetism of the Fe sublattice and quasi-one-dimensional XXZ effective S = 1/2 chains of Yb 3+ moments. Our paper focuses on the magnetic dynamics of YbFeO 3 using inelastic neutron scattering (INS), at temperatures below and above the SRT, under an applied hydrostatic pressure of 2 GPa, and in magnetic fields up to 4 T. The low-energy zero-field excitation spectrum at ambient pressure and temperatures below the SRT is dominated by a gapped magnon mode of the Yb subsystem at 0.84 meV with a dispersion only in the [00L] direction. Above T SRT , a continuum appears on top of the magnon mode because of temperature population of the magnon band, and the gap decreases to around 0.4 meV. The INS spectra in the magnetic field, both above and below T SRT , are characterized by two well-separated gapped modes. The SRT is clearly visible at low fields B < 1T, but it gradually disappears at higher magnetic fields. The hydrostatic pressure of p = 2GPa effectively reduces the transition width, ΔT SRT , and keeps the SRT at higher fields up to B≃3T. Here, we discuss the effect of the applied pressure in the frame of the modified mean-field theory and show that in the vicinity of the T SRT the pressure tunes the fourth-order anisotropy constant that effectively reduces the ΔT SRT .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Noniterative finite amplitude methods for giant resonances and the application to the neutron radiative capture cross sections

We calculate the electric dipole (E1) and the magnetic dipole (M1) giant resonances with noniterative finite amplitude methods and demonstrate how the fully microscopic density functional theory predicts the giant resonances without any phenomenological parameters. Then, we calculate neutron capture reactions based on the statistical Hauser-Feshbach theory with the result of E1 and M1 transitions and find that the capture cross sections for deformed nuclei are enhanced due to the contribution from the low energy M1 scissors mode.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Exploring the energy landscape of RBMs: reciprocal space insights into bosons, hierarchical learning and symmetry breaking

Deep generative models have become ubiquitous due to their ability to learn and sample from complex distributions. Despite the proliferation of various frameworks, the relationships among these models remain largely unexplored, a gap that hinders the development of a unified theory of AI learning. In this work, we address two central challenges: clarifying the connections between different deep generative models and deepening our understanding of their learning mechanisms. We focus on Restricted Boltzmann Machines (RBMs), a class of generative models known for their universal approximation capabilities for discrete distributions. By introducing a reciprocal space formulation for RBMs, we reveal a connection between these models, diffusion processes, and systems of coupled bosons. Our analysis shows that at initialization, the RBM operates at a saddle point, where the local curvature is determined by the singular values of the weight matrix, whose distribution follows the Marc̆enko-Pastur law and exhibits rotational symmetry. During training, this rotational symmetry is broken due to hierarchical learning, where different degrees of freedom progressively capture features at multiple levels of abstraction. This leads to a symmetry breaking in the energy landscape, reminiscent of Landau’s theory. This symmetry breaking in the energy landscape is characterized by the singular values and the weight matrix eigenvector matrix. We derive the corresponding free energy in a mean-field approximation. We show that in the limit of infinite size RBM, the reciprocal variables are Gaussian distributed. Our findings indicate that in this regime, there will be some modes for which the diffusion process will not converge to the Boltzmann distribution. To illustrate our results, we trained replicas of RBMs with different hidden layer sizes using the MNIST dataset. Our findings not only bridge the gap between disparate generative frameworks but also shed light on the fundamental processes underpinning learning in deep generative models.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Coherent spin states and emergent de Sitter quasinormal modes

As a toy model for the microscopic description of matter in de Sitter space, we consider a Hamiltonian acting on the spin-j representation of SU(2). This is a model with a finite-dimensional Hilbert space, from which quasinormal modes emerge in the large-spin limit. The path integral over coherent spin states can be evaluated at the semiclassical level and from it we find the single-particle de Sitter density of states, including 1/j corrections. Along the way, we discuss the use of quasinormal modes in quantum mechanics, starting from the paradigmatic upside-down harmonic oscillator.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Mean-field dynamo as a quantum-like modulational instability

Presented here is a novel formulation of the mean-field dynamo as a modulational instability of magnetohydrodynamic (MHD) turbulence. This formulation, termed mean-field wave kinetics (MFWK), is based on the Weyl symbol calculus and allows describing the interaction between the mean fields (magnetic field and fluid velocity) and turbulence without requiring scale separation that is commonly assumed in the literature. The turbulence is described by the Wigner–Moyal equation for the spectrum of the two-point correlation matrix (Wigner matrix) of magnetic-field and velocity fluctuations and depicts the turbulence as an effective plasma of quantum-like particles that interact via the mean fields. Eddy–eddy interactions, which serve as ‘collisions’ in this effective plasma, are modelled within the standard minimal tau approximation to aid comparison with existing theories. Using MFWK, the non-local electromotive force is calculated for generic turbulence from first principles, modulo the limitations of MFWK. This result is then used to study, both analytically and numerically, the modulational modes of MHD turbulence, which appear as linear instabilities of the said effective quantum-like plasma of fluctuations. The standard α 2 -dynamo and other known results are reproduced as special cases. A new dynamo effect is predicted that is driven by correlations between the turbulent flow velocity and the turbulent current.

astrophysical plasmas↗
DOE OSTI2024

Cavity-modified molecular dipole switching dynamics

Polaritonic states, which are formed by resonances between a molecular excitation and the photonic mode of a cavity, have a number of useful properties that offer new routes to control molecular photochemistry using electric fields. To provide a theoretical description of how polaritonic states affect the real-time electron dynamics in molecules, a new method is described where the effects of strong light–molecule coupling are implemented using real-time electronic structure theory. The coupling between the molecular electronic states and the cavity is described by the Pauli–Fierz Hamiltonian, and transitions between polaritonic states are induced via an external time-dependent electric field using time-dependent configuration interaction (TDCI) theory, producing quantum electrodynamics TDCI (QED-TDCI). This method is used to study laser-induced ultrafast charge transfer and dipole-switching dynamics of the LiCN molecule inside a cavity. The increase in cavity coupling strength is found to have a significant impact on the energies and transition dipole moments of the molecule–cavity system. The convergence of the polaritonic state energies as a function of the number of included electronic and photonic basis states is discussed.

Chemistry↗
DOE OSTI2025

Probing the Higgs boson CP properties in vector-boson fusion production in the H → τ + τ − channel with the ATLAS detector

The CP properties of the Higgs boson are studied in the vector-boson fusion production mode. The analysis exploits the decay mode of the Higgs boson into two τ-leptons using 140 fb −1 of proton-proton collision data at $\sqrt{s}$ = 13 TeV collected by the ATLAS experiment at the Large Hadron Collider. Results are obtained using the Optimal Observable method. CP-violating interactions between the Higgs boson and electroweak gauge bosons are considered in the effective field theory framework, with the interaction strength described in the HISZ basis by $\tilde{d}$, and in the Warsaw basis by c H$\tilde{W}$ , c H$\tilde{B}$ , and c H$\tilde{W}$B . No deviations relative to the Standard Model are observed, and limits are obtained on the strength parameters. The $\tilde{d}$ parameter is constrained to the interval [−0.012, 0.044] at the 95% confidence level while c H$\tilde{W}$ is constrained to [−0.24, 0.83], when considering both linear and quadratic effects of physics beyond the Standard Model.

Hadron-Hadron Scattering↗
DOE OSTI2024

First Observation of Harmonics of Magnetosonic Waves in Martian Magnetosheath Region

Abstract The present study provides an evidence for the generation of harmonics of magnetosonic waves in the Martian magnetosheath region. The wave signatures are manifested in the magnetic field measurements recorded by the fluxgate magnetometer instrument onboard the Mars Atmosphere and Volatile Evolution missioN (MAVEN) spacecraft in the dawn sector around 5–10 LT at an altitude of 4,000–6,000 kms. The wave that is observed continuously from 19.1 to 20.7 UT below the proton cyclotron frequency (f ci ≈ 46 mHz) is identified as fundamental mode of the magnetosonic wave. Whereas harmonics of the magnetosonic wave are observed during 19.7–20.3 UT at frequencies that are multiple off ci . The ambient solar wind proton density and plasma flow velocity are found to vary with a fundamental mode frequency of 46 mHz. It is noticed that the fundamental mode is mainly associated with the left‐hand (LH), and higher frequency harmonics are associated with the right‐hand (RH) circular polarizations. A clear difference in the polarization and ellipticity is noticed during the time of occurrence of harmonics. The magnetosonic wave harmonics are found to propagate in the quasi‐perpendicular directions to the ambient magnetic field. The results of linear theory and Particle‐In‐Cell simulation performed here are in agreement with the observations. The present study provides a conclusive evidence for the occurrence of harmonics of magnetosonic wave in the close vicinity of the magnetosheath region of the unmagnetized planet Mars.

Astronomy & Astrophysics↗
DOE OSTI2020

Positive Energy Functional for Massless Scalars in Rotating Black Hole Backgrounds of Maximal Ungauged Supergravity

Here, we outline a proof of the stability of a massless neutral scalar field ψ in the background of a wide class of four dimensional asymptotically flat rotating and “electrically charged” solutions of supergravity, and the low energy limit of string theory, known as STU metrics. Despite their complexity, we find it possible to circumvent the difficulties presented by the existence of ergo regions and the related phenomenon of superradiance in the original metrics by following a strategy due to Whiting, and passing to an auxiliary metric admitting an everywhere lightlike Killing field and constructing a scalar field ψ (related to a possible unstable mode ψ by a nonlocal transformation) which satisfies the massless wave equation with respect to the auxiliary metric. By contrast with the case for ψ, the associated energy density of ψ is not only conserved but is also non-negative.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Lifting of two-mode states in the D1-D5 CFT

We consider D1-D5-P states in the untwisted sector of the D1-D5 orbifold CFT where one copy of the seed CFT has been excited by a pair of oscillators, each being either bosonic or fermionic. While such states are BPS at the orbifold point, they will in general ‘lift’ as the theory is deformed towards general values of the couplings. We compute the expectation value of this lift at second order in the deformation parameter for the above mentioned states. We write this lift in terms of a fixed number of nested contour integrals on a given integrand; this integrand depends on the mode numbers of the oscillators in the state. We evaluate these integrals to obtain the explicit value of the lift for various subfamilies of states. At large mode numbers one observes a smooth increase of the lift with the dimension of the state h; this increase appears to follow a ~ √h behavior similar to that found analytically in earlier computations for other classes of states.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Q-balls meet fuzzballs: non-BPS microstate geometries

We construct a three-parameter family of non-extremal microstate geometries, or “microstrata”, that are dual to states and deformations of the D1-D5 CFT. These families are non-extremal analogues of superstrata. We find these microstrata by using a Q-ball-inspired Ansatz that reduces the equations of motion to solving for eleven functions of one variable. We then solve this system both perturbatively and numerically and the results match extremely well. We find that the solutions have normal mode frequencies that depend upon the amplitudes of the excitations. We also show that, at higher order in perturbations, some of the solutions, having started with normalizable modes, develop a “non-normalizable” part, suggesting that the microstrata represent states in a perturbed form of the D1-D5 CFT. This paper is intended as a “Proof of Concept” for the Q-ball-inspired approach, and we will describe how it opens the way to many interesting follow-up calculations both in supergravity and in the dual holographic field theory.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗