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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 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Electric-field-induced crossover of polarization reversal mechanisms in Al 1–x Sc x N ferroelectrics

Scandium-doped aluminum nitride, Al 1–x Sc x N, represents a new class of displacive ferroelectric materials with high polarization and sharp hysteresis along with high-temperature resilience, facile synthesizability and compatibility with standard CMOS fabrication techniques. The fundamental physics behind the transformation of unswitchable piezoelectric AlN into switchable Al–Sc–N ferroelectrics depends upon important atomic properties such as local structure, dopant distributions and the presence of competing mechanism of polarization switching in the presence of an applied electric-field that have not been understood. We computationally synthesize Al 1–x Sc x N to quantify the inhomogeneity of Sc distribution and phase segregation, and characterize its crystal and electronic structure as a function of Sc-doping. Nudged elastic band calculations of the potential energy surface and quantum molecular dynamics simulations of direct electric-field-driven ferroelectric switching reveal a crossover between two polarization reversal mechanisms—inhomogeneous nucleation-and-growth mechanism originating near Sc-rich regions in the limit of low applied fields and nucleation-limited-switching in the high-field regime. Finally, understanding polarization reversal pathways for these two mechanisms as well as the role of local Sc concentration on activation barriers provides design rules to identify other combinations of dopant elements, such as Zr, Mg etc. to synthesize superior AlN-based ferroelectric materials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Exact solution of the relativistic Dunkl oscillator in (2+1) dimensions

In this paper we study the (2+1)-dimensional Dirac–Dunkl oscillator coupled to an external magnetic field. Our Hamiltonian is obtained from the standard Dirac oscillator coupled to an external magnetic field by changing the partial derivatives by the Dunkl derivatives. We solve the Dunkl–Klein–Gordon-type equations in polar coordinates in a closed form. The angular part eigenfunctions are given in terms of the Jacobi–Dunkl polynomials and the radial functions in terms of the Laguerre functions. Also, we compute the energy spectrum of this problem and show that, in the non-relativistic limit, it properly reduces to the Hamiltonian of the two dimensional harmonic oscillator.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Constraints on the U ( 1 ) B − L model from global QCD analysis

We perform the first global QCD analysis of electron-nucleon deep-inelastic scattering and related high-energy data including the beyond the Standard Model U ( 1 ) B − L gauge boson, Z ′ . Contrary to the dark photon case, we find no improvement in the χ 2 relative to the baseline result. The finding allows us to place exclusion limits on the coupling constant of the Z ′ with mass in the range M Z ′ = 2 to 160 GeV. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Infrared photon-number-resolving imager using a Skipper-CCD

Imaging in a broad light-intensity regime with a high signal-to-noise ratio is a key capability in fields as diverse as Quantum Metrology and Astronomy. Achieving high signal-to-noise ratios in quantum imaging leads to surpassing the classical limit in parameter estimation. In astronomical detection, the search for habitable exoplanets demands imaging in the infrared its atmospheres looking for biosignatures. These optical applications are hampered by detection noise, which critically limits their potential, and thus demands photon-number and spatial resolution detectors. Here we report an imaging device in the infrared wavelength range able to arbitrarily reduce the readout noise. We built a Measured Exposure Skipper-CCD Sensor Instrument equipped with a thick back-illuminated sensor, with photon-number-resolving capability in a wide dynamic range, spatial resolution, high quantum efficiency in the near-infrared and ultra-low dark counts. This device allows us to image objects in a broad range of intensities within the same frame and, by reducing the readout noise to less than 0.2e$^-$, to distinguish even those shapes with less than two photons per pixel, unveiling what was previously hidden in the noise. These results pave the way for building high-standard infrared imagers based on Skipper-CCDs.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

Improved coherence in optically defined niobium trilayer-junction qubits

Niobium offers the benefit of increased operating temperatures and frequencies for Josephson junctions, which are the core component of superconducting devices. However existing niobium processes are limited by more complicated fabrication methods and higher losses than now-standard aluminum junctions. Combining recent trilayer fabrication advancements, methods to remove lossy dielectrics and modern superconducting qubit design, we revisit niobium trilayer junctions and fabricate all-niobium transmons using only optical lithography. We characterize devices in the microwave domain, measuring coherence times up to $62~\mu$s and an average qubit quality factor above $10^5$: much closer to state-of-the-art aluminum-junction devices. We find the higher superconducting gap energy also results in reduced quasiparticle sensitivity above $0.16~$K, where aluminum junction performance deteriorates. Our junction process is readily applied to standard optical-based foundry processes, opening new avenues for direct integration and scalability, and paves the way for higher-temperature and higher-frequency quantum devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Understanding the Origin of the Hadron Mass within the Standard Model

Understanding the origin of the hadron mass, which constitutes 99% of our visible universe, is one of the central goals of nuclear physics. Although the Higgs mechanism provides mass for the fundamental building blocks of matter, it can only contribute less than 2% of the proton mass. The vast majority of the proton mass is believed to come from the strong force that tightly binds quarks and gluons (collectively called partons) together as described by Quantum Chromodynamics (QCD). The mass that emerges as a consequence of the strong interactions within QCD is commonly denoted as Emergent Hadronic Mass (EHM). Understanding how the nucleon mass emerges in QCD is a prerequisite to an explanation of how the Universe came into being, therefore it is of utmost importance and one of the key questions to be addressed by the future Electron-Ion Collider (EIC). When it comes to light mesons, particularly pions, the mass decomposition is drastically different. Since the pion is naturally massless in the chiral limit, the majority of its observed mass needs to come from other mechanisms within QCD. Any successful explanation for the EHM needs to be able to reconcile both the heavy proton mass and the very light pion mass (~15% of proton mass) simultaneously. The EHM theories have direct measurable implications on the description of the internal structure of the hadron, i.e., how the partons distribute inside the hadron. Precise measurement of the parton distribution functions (PDFs) will provide necessary experimental verifications and constraints of potential EHM mechanisms. We propose to carry out a comprehensive study of the poorly known pion PDFs at the AMBER experiment at CERN. The measurement will provide vital input to constrain the global analysis of the pion PDFs, which are still based on limited data obtained more than 30 years ago. The proposed pion measurement is the only direct measurement achievable within this decade, which could lead to a future major meson structure program parallel to the EIC’s proton structure measurement.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Dark moments for the Standard Model?

If dark matter (DM) interacts with the Standard Model (SM) via the kinetic mixing (KM) portal, it necessitates the existence of portal matter (PM) particles which carry both dark and SM quantum numbers that will appear in vacuum polarization-like loop graphs. In addition to the familiar ~ eϵQ strength, QED-like interaction for the dark photon (DP), in some setups different loop graphs of these PM states can also induce other coupling structures for the SM fermions that may come to dominate in at least some regions of parameter space regions and which can take the form of ‘dark’ moments, e.g., magnetic dipole-type interactions in the IR, associated with a large mass scale, Λ. In this paper, motivated by a simple toy model, we perform a phenomenological investigation of a possible loop-induced dark magnetic dipole moment for SM fermions, in particular, for the electron. We show that at the phenomenological level such a scenario can not only be made compatible with existing experimental constraints for a significant range of correlated values for Λ and the dark U(1) D gauge coupling, g D , but can also lead to quantitatively different signatures once the DP is discovered. In this setup, assuming complex scalar DM to satisfy CMB constraints, parameter space regions where the DP decays invisibly are found to be somewhat preferred if PM mass limits from direct searches at the LHC and our toy model setup are all taken seriously. High precision searches for, or measurements of, the e + e - → γ + DP process at Belle II are shown to provide some of the strongest future constraints on this scenario.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Nucleus capture by macroscopic dark matter

For a class of macroscopic dark matter with a large interaction strength with Standard Model particles, a nucleus could be captured by the dense, heavy dark matter as it traverses ordinary material. The radiated photon carries most of the binding energy and is a characteristic signature for dark matter detection. We develop analytic formulas and present numerical results for this radiative capture process in the low energy, non-dipole limit. Large-volume neutrino detectors like NOνA, JUNO, DUNE and Super(Hyper)-K may detect multi-hit or single-hit radiative capture events and can search for dark matter up to one gram in mass.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Search for low-mass hidden-valley dark showers with non-prompt muon pairs in proton-proton collisions at $\sqrt{s}=13$ TeV

A search for signatures of a dark analog to quantum chromodynamics is performed. The analysis targets long-lived dark mesons that decay into standard-model particles, with a high branching fraction of the dark mesons decaying into muons. The dark mesons are formed by the hadronisation of dark partons, which are produced by a decay of the Higgs boson. The search is performed using a data set corresponding to an integrated luminosity of 41.6 fb −1 , which was collected in proton-proton collisions at $\sqrt{s}=13$ TeV by the CMS experiment at the CERN LHC in 2018 using non-prompt muon triggers. The search is based on resonant muon pair signatures. Machine-learning techniques are employed in the analysis, utilising boosted decision trees to discriminate between signal and background. No significant excess is observed above the standard model expectation. Upper limits on the branching fraction of the Higgs boson decaying to dark partons are determined to be as low as 10−4 at 95% confidence level, surpassing and extending the existing limits on models with dark $\tilde{ω}$ mesons for mean proper decay lengths of less than 500 mm and for $\tilde{ω}$ masses down to 0.3 GeV. First limits are set for extended dark-shower models with two dark flavours that contain dark photons, probing their masses down to 0.33 GeV.

Beyond Standard Model↗
DOE OSTI2025

Search for resonant leptoquark production via lepton-jet signatures in pp collisions at $\sqrt{s}=13$ TeV and $\sqrt{s}=13.6$ TeV with the ATLAS detector

This paper presents a search for physics beyond the Standard Model targeting a heavy resonance visible in the invariant mass of the lepton-jet system. The analysis focuses on final states with a high-energy lepton and jet, and is optimised for the resonant production of leptoquarks — a novel production mode mediated by the lepton content of the proton originating from quantum fluctuations. Four distinct and orthogonal final states are considered: e+light jet, μ+light jet, e+b-jet, and μ+b-jet, constituting the first search at the Large Hadron Collider for resonantly produced leptoquarks with couplings to electrons and muons. Events with an additional same-flavour lepton, as expected from higher-order diagrams in the signal process, are also included in each channel. The search uses proton-proton collision data from the full Run 2, corresponding to an integrated luminosity of 140 fb −1 at a centre-of-mass energy of $\sqrt{s}=13$ TeV, and from a part of Run 3 (2022–2023), corresponding to 55 fb −1 at $\sqrt{s}=13.6$ TeV. No significant excess over Standard Model predictions is observed. The results are interpreted as exclusion limits on scalar leptoquark ($\tilde{S}$ 1 ) production, substantially improving upon previous ATLAS constraints from leptoquark pair production for large coupling values. The excluded $\tilde{S}$ 1 $\tilde{S}$ 1 mass ranges depend on the coupling strength, reaching up to 3.4 TeV for quark-lepton couplings y de = 1.0, and up to 4.3 TeV, 3.1 TeV, and 2.8 TeV for y sμ , y be , and y bμ couplings set to 3.5, respectively.

Hadron-Hadron Scattering↗
DOE OSTI2024

Search for dark QCD with emerging jets in proton-proton collisions at $ \sqrt{s} $ = 13 TeV

A search for “emerging jets” produced in proton-proton collisions at a center-of-mass energy of 13 TeV is performed using data collected by the CMS experiment corresponding to an integrated luminosity of 138 fb$^{−1}$. This search examines a hypothetical dark quantum chromodynamics (QCD) sector that couples to the standard model (SM) through a scalar mediator. The scalar mediator decays into an SM quark and a dark sector quark. As the dark sector quark showers and hadronizes, it produces long-lived dark mesons that subsequently decay into SM particles, resulting in a jet, known as an emerging jet, with multiple displaced vertices. This search looks for pair production of the scalar mediator at the LHC, which yields events with two SM jets and two emerging jets at leading order. The results are interpreted using two dark sector models with different flavor structures, and exclude mediator masses up to 1950 (1950) GeV for an unflavored (flavor-aligned) dark QCD model. The unflavored results surpass a previous search for emerging jets by setting the most stringent mediator mass exclusion limits to date, while the flavor-aligned results provide the first direct mediator mass exclusion limits to date.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Absolute Magnetometry with He3

We report development of a highly accurate (parts per billion) absolute magnetometer based on 3He NMR. Optical pumping polarizes the spins, long coherence times provide high sensitivity, and the 3He electron shell effectively isolates the nuclear spin providing accuracy limited only by corrections including materials, sample shape, and magnetization. Our magnetometer was used to confirm calibration, to 32 ppb, of the magnetic-field sensors used in recent measurements of the muon magnetic moment anomaly g-2, which differs from the standard model by 2.4 ppm. With independent determination of the magnetic moment of 3He, this work will lead the way to a new absolute magnetometry standard.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Statistical Significance Testing for Mixed Priors: A Combined Bayesian and Frequentist Analysis

In many hypothesis testing applications, we have mixed priors, with well-motivated informative priors for some parameters but not for others. The Bayesian methodology uses the Bayes factor and is helpful for the informative priors, as it incorporates Occam’s razor via the multiplicity or trials factor in the look-elsewhere effect. However, if the prior is not known completely, the frequentist hypothesis test via the false-positive rate is a better approach, as it is less sensitive to the prior choice. We argue that when only partial prior information is available, it is best to combine the two methodologies by using the Bayes factor as a test statistic in the frequentist analysis. We show that the standard frequentist maximum likelihood-ratio test statistic corresponds to the Bayes factor with a non-informative Jeffrey’s prior. We also show that mixed priors increase the statistical power in frequentist analyses over the maximum likelihood test statistic. We develop an analytic formalism that does not require expensive simulations and generalize Wilks’ theorem beyond its usual regime of validity. In specific limits, the formalism reproduces existing expressions, such as the p-value of linear models and periodograms. We apply the formalism to an example of exoplanet transits, where multiplicity can be more than 10 7 . We show that our analytic expressions reproduce the $p$-values derived from numerical simulations. We offer an interpretation of our formalism based on the statistical mechanics. We introduce the counting of states in a continuous parameter space using the uncertainty volume as the quantum of the state. We show that both the $p$-value and Bayes factor can be expressed as an energy versus entropy competition.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Advancing density functional tight-binding method for large organic molecules through equivariant neural networks

Semi-empirical quantum-mechanical (QM) methods have become valuable tools for studying complex (bio)molecular systems due to their balance between computational efficiency and accuracy. A key aspect of these methods is their parameterization, which not only governs the reliability of the results but also provides an opportunity to enhance their overall performance. In our previous work [J. Phys. Chem. Lett., 2021, 11, 16], we advanced the third-order semi-empirical density functional tight-binding (DFTB3) method for computing multiple properties of small molecules by developing the machine learning (ML) potential NN rep to bridge the gap between DFTB3 electronic components and those of the hybrid DFT-PBE0 functional. To overcome the limitations of NN rep , we introduce the EquiDTB framework, which leverages physics-inspired equivariant neural networks (NN) to parameterize scalable and transferable many-body Δ TB potentials, replacing the standard pairwise DFTB repulsive potential. This advancement extends the applicability of our ML-corrected DFTB approach to larger molecules and non-covalent systems (including only C, N, O, and H atoms), going beyond the chemical space represented in the training QM datasets. The enhanced performance of EquiDTB over the standard TB methods is demonstrated by the accurate computation of the atomic forces of S66x8 molecular dimers, as well as their interaction energies. Moreover, EquiDTB can be effectively employed to explore the potential energy surfaces of large and flexible drug-like molecules—for example, to determine the minimum energy path between isomers, analyze structural transitions during dynamical simulations, compute vibrational modes, and investigate energetic rankings. The performance for single molecules slightly decreases when the DFTB electronic energy is reduced to first-order but remains superior to standard TB methods. Our work thus demonstrates that an optimal integration of an equivariant NN with QM datasets can advance the DFTB method while maintaining high efficiency, paving the way for reliable (bio)molecular simulations.

Medrano Sandonas, Leonardo [Technische Universität↗
DOE OSTI2024

A Novel Noise-Aware Classical Optimizer for Variational Quantum Algorithms

A key component of variational quantum algorithms (VQAs) is the choice of classical optimizer employed to update the parameterization of an ansatz. It is well recognized that quantum algorithms will, for the foreseeable future, necessarily be run on noisy devices with limited fidelities. Thus, the evaluation of an objective function (e.g., the guiding function in the quantum approximate optimization algorithm (QAOA) or the expectation of the electronic Hamiltonian in variational quantum eigensolver (VQE)) required by a classical optimizer is subject not only to stochastic error from estimating an expected value but also to error resulting from intermittent hardware noise. Model-based derivative-free optimization methods have emerged as popular choices of a classical optimizer in the noisy VQA setting, based on empirical studies. However, these optimization methods were not explicitly designed with the consideration of noise. In this work we adapt recent developments from the “noise-aware numerical optimization” literature to these commonly used derivative-free model-based methods. We introduce the key defining characteristics of these novel noise-aware derivative-free model-based methods that separate them from standard model-based methods. In conclusion, we study an implementation of such noise-aware derivative-free model-based methods and compare its performance on demonstrative VQA simulations to classical solvers packaged in scikit-quant.

classical optimizers↗
DOE OSTI2026

Structure of domain walls in chiral spin liquids

The chiral spin liquid is a canonical state of quantum spins combining topological and symmetry-breaking order, and possible experimental realizations have attracted growing interest. We examine the physics at interfaces between chiral spin liquid domains of opposite chirality. We show that a self-consistent mean-field description of spinons remains possible in the vicinity of a domain wall and use this to formulate a Ginzburg–Landau theory of the domain wall. The bulk of a chiral spin liquid contains gapped spinon excitations and gauge fluctuations, set by a finite spinon mass and a nonzero spinon Chern number. A third class of excitations consists of amplitude fluctuations of the spinon hoppings, which admit a geometric interpretation in terms of effective vielbein fields. These fluctuations are usually neglected because they are irrelevant for a homogeneous chiral spin liquid and are suppressed in standard large- N treatments. Going beyond the purely topological Chern–Simons limit, we incorporate these fluctuations into an effective field theoretic framework and show that they generate momentum-dependent corrections, including Chern–Simons-like linear terms and higher-order contributions, beyond the universal topological limit. We then analyze nontopological properties, including domain wall tension and edge velocity, and explain how they modify observables relative to the uniform case. These results connect measurable, nonuniversal quantities such as domain wall width, domain wall tension, and edge velocity to microscopic parameters and provide concrete targets for experiments.

domain walls↗
DOE OSTI2024

Microwave and rf Spectroscopy of 2D Carrier Systems and Bilayers (Final Technical Report)

We performed microwave spectroscopic studies of two dimensional electron systems (2DES) exhibiting the quantum Hall effect (QHE) in GaAs/Al${_x}$Ga$_{1-x}$As heterostructures. A common theme of the proposed work is electron solids, of which the simplest is the Wigner crystal, a triangular lattice of individual carriers. The solids are stabilized by carrier-carrier interaction and occur under conditions when the kinetic energy of the system is "frozen out" by high magnetic field, $B$. One of the main reasons for microwave spectroscopic study of 2DES is that the solid phases have striking microwave or rf spectra. In the low wave vector ($q$) limit these spectra exhibit a resonance that is understood as a pinning mode, a small collective oscillation of pieces of the solid within the disorder potential. Pinning modes can be very sharp, with quality factors up to around 30, and are valuable as signatures of the electron solids, and can reveal a solid even when standard dc transport shows an insulator, an integer QHE, or even a fractional QHE The pinning mode also is sensitive to the solid properties, and can reveal transitions between solids.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Physics-informed neural networks for solving forward and inverse flow problems via the Boltzmann-BGK formulation

We report the Boltzmann equation with the Bhatnagar-Gross-Krook collision model (Boltzmann-BGK equation) has been employed to describe multiscale flows, i.e., from the hydrodynamic limit to free molecular flow. In this study we employ physics-informed neural networks (PINNs) to solve forward and inverse problems via the Boltzmann-BGK formulation (PINN-BGK), enabling PINNs to model flows in both the continuum and rarefied regimes. In particular, the PINN-BGK is composed of three sub-networks, i.e., the first for approximating the equilibrium distribution function, the second for approximating the non-equilibrium distribution function, and the third one for encoding the Boltzmann-BGK equation as well as the corresponding boundary/initial conditions. By minimizing the residuals of the governing equations and the mismatch between the predicted and provided boundary/initial conditions, we can approximate the Boltzmann-BGK equation for both continuous and rarefied flows. For forward problems, the PINN-BGK is utilized to solve various benchmark flows given boundary/initial conditions, e.g. Kovasznay flow, Taylor-Green flow, cavity flow, and micro Couette flow for Knudsen number up to 5. For inverse problems, we focus on rarefied flows in which accurate boundary conditions are difficult to obtain. We employ the PINN-BGK to infer the flow field in the entire computational domain given a limited number of interior scattered measurements on the velocity without using the (unknown) boundary conditions. Results for the two-dimensional micro Couette and micro cavity flows with Knudsen numbers ranging from 0.1 to 10 indicate that the PINN-BGK can infer the velocity field in the entire domain with good accuracy. Finally, we also present some results on using transfer learning to accelerate the training process. Specifically, we can obtain a three-fold speedup comparted to the standard training process (e.g., Adam plus L-BFG-B) for the two-dimensional flow problems considered in our work.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗