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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 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Coexistence of ferromagnetism and antiferromagnetic dimers in topological insulators

The addition of magnetic impurities in topological insulators (TIs) can drive ferromagnetic order that leads to quantum anomalous Hall transport well below the Curie temperature. The fragility of the quantized regime has been ascribed to the random nature of the magnetic moment distribution. Here, we refine this hypothesis by using inelastic neutron scattering and density-functional theory calculations to show that two antagonistic components define the magnetism in Mn-substituted SnTe, thereby limiting the effectiveness of dilute magnetic TIs. One component is strongly bound antiferromagnetic dimers that compete with ferromagnetic order. In conclusion, the other component consists of undimerized moments where ferromagnetic order develops via long-range interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

An Overview of the Anomalous Soft Photons in Hadron Production

Measurements of soft photon with low transverse momenta in high-energy hadron-hadron collisions and e+-e- annihilations indicate that they are consistently produced in excess of what are predicted by electromagnetic bremsstrahlung when hadrons (mostly mesons) are produced, but they agree with electromagnetic bremsstrahlung predictions in the absence of hadron production. These excess soft photons are called anomalous soft photons. The occurrence of anomalous soft photons in association with hadron production reveals the presence of additional QED soft photon sources in QCD hadron production. Many different models have been proposed to explain the anomalous soft production. We shall examine specifically a quantum field theory of simultaneous meson and soft photon production in QCD×QED in which the meson production arises from the oscillation of color charge densities of the quarks of the underlying vacuum in a flux tube. As a quark carries both a color charge and an electric charge, the oscillation of the color charge densities will be accompanied by the oscillation of electric charge densities, which will in turn lead to the simultaneous production of anomalous soft photons during the meson production process.

Wong, Cheuk-Yin↗
DOE OSTI2017

The complete Brans–Dicke theories

Given that the simple wave equation of Brans–Dicke theory for the scalar field is preserved, we have investigated, through exhaustively analyzing the Bianchi identities, the consistent theories which violate the exact energy conservation equation. It is found that only three theories exist which are unambiguously determined from consistency, without imposing arbitrary functions by hand. Each of these theories possesses a specific interaction term which controls the energy exchange between the scalar field and ordinary matter. The theories contain new parameters (integration constants from the integration procedure) and when these are switched-off, Brans–Dicke theory emerges. As usually, the vacuum theories can be defined from the complete Brans–Dicke theories when the matter energy–momentum tensor vanishes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Thermal Conductivity for a Linear Anharmonic System

A model has been proposed wherein self consistent phonon theory together with the thermodynamic perturbation theory is employed to determine a trial Hamiltonian is employed to determine thermodynamic parameters based on pining as well as nearest neighbor quadratic-quartic interactions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Revisiting Competing Paths in Electrochemical CO 2 Reduction on Copper via Embedded Correlated Wavefunction Theory

We re-evaluate two key steps in the mechanism of CO 2 reduction on copper at a higher level of theory capable of correcting inherent errors in density functional theory (DFT) approximations, namely, embedded correlated wavefunction (ECW) theory. Here, we consider the CO reduction step on Cu(111), which is critical to understanding reaction selectivity. Here, we optimize embedding potentials at the periodic plane-wave DFT level using density functional embedding theory (DFET). All possible adsorption sites (adsites) for each adsorbate then are screened with ECW theory at the catalytically active site to refine the local electronic structure. Unsurprisingly, DFT and ECW theory predict different adsite preferences, largely because of DFT’s inability to properly situate the CO 2π* level. Differing preferred adsites suggest that different reaction pathways could emerge from DFT versus ECW theory. Starting from these preferred ECW theory adsites, we then obtain reaction pathways at the plane-wave DFT level using the climbing-image nudged elastic band method to determine minimum energy paths. Thereafter, we perform ECW calculations at the catalytically active site to correct the energetics at each interpolated structure (image) along the reaction pathways. Via this approach, we confirm that the first step in CO reduction via hydrogen transfer on Cu(111) is to form hydroxymethylidyne (*COH) instead of formyl (*CHO). Although the prediction to preferentially form *COH is consistent with that of DFT, the two theories predict quite different structural and mechanistic behaviors, suggesting that verification is needed for other parts of the mechanism of CO 2 reduction, which is the subject of ongoing work.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2023

Solving the electronic structure problem for over 100000 atoms in real space

Using a real-space high-order finite-difference approach, we investigate the electronic structure of large spherical silicon nanoclusters. Within Kohn-Sham density functional theory and using pseudopotentials, we report the self-consistent field convergence of a system with over 100000 atoms: a Si 107,641 ⁢H 9,084 nanocluster with a diameter of 16 nm. Our approach uses Chebyshev-filtered subspace iteration to speed up the convergence of the eigenspace, and blockwise Hilbert space-filling curves to speed up sparse matrix-vector multiplications, all of which are implemented in the parsec code. For the largest system, we utilized 2048 nodes (114 688 cores) on the Frontera machine in the Texas Advanced Computing Center. Our quantitative analysis of the electronic structure shows how it gradually approaches its bulk counterpart as a function of nanocluster size. The band gap is enlarged due to quantum confinement in nanoclusters, but decreases as the system size increases, as expected. In conclusion, our work serves as a proof of concept for the capacity of the real-space approach in efficiently parallelizing very large calculations using high-performance computer platforms, which can straightforwardly be replicated in other systems with more than 10 5 atoms.

0-dimensional systems↗
DOE OSTI2022

Higher-group symmetries and weak gravity conjecture mixing

In four-dimensional axion electrodynamics, a Chern-Simons coupling of the form $θF$ Λ $F$ leads to a higher-group global symmetry between background gauge fields. At the same time, such a Chern-Simons coupling leads to a mixing between the Weak Gravity Conjectures for the axion and the gauge field, so that the charged excitations of a Weak Gravity Conjecture-satisfying axion string will also satisfy the Weak Gravity Conjecture for the gauge field. In this paper, we argue that these higher-group symmetries and this phenomenon of Weak Gravity Conjecture mixing are related to one another. We show that this relationship extends to supergravities in 5, 6, 7, 8, 9, and 10 dimensions, so higher-dimensional supergravity is endowed with precisely the structure needed to ensure consistency with emergent higher-group symmetries and with the Weak Gravity Conjecture. We further argue that a similar mixing of Weak Gravity Conjectures can occur in two-term Chern-Simons theories or in theories with kinetic mixing, though the connection with higher-group symmetries here is more tenuous, and accordingly the constraints on effective field theory are not as sharp.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

A consistent and unified picture for critical phenomena of f(R) AdS black holes

A consistent and unified picture for critical phenomena of charged AdS black holes in f ( R ) gravity is drawn in this paper. Firstly, we investigate the phase transition in canonical ensemble. We derive the explicit solutions corresponding to the divergence of C {sub Q} . The two solutions merge into one when the condition Q {sub c} =√(−1/3 R {sub 0}) is satisfied. The curve of specific heat for Q < Q {sub c} has two divergent points and can be divided into three regions. Both the large radius region and the small radius region are thermodynamically stable with positive specific heat while the medium radius region is unstable with negative specific heat. However, when Q > Q {sub c} , the specific heat is always positive, implying the black holes are locally stable and no phase transition will take place. Secondly, both the T − r {sub +} curve and T − S curve f ( R ) AdS black holes are investigated and they exhibit Van der Vaals like behavior as the P − v curve in the former research. Critical physical quantities are obtained and they are consistent with those derived from the specific heat analysis. We carry out numerical check of Maxwell equal area law for the cases Q =0.2 Q {sub c} , 0.4 Q {sub c} , 0.6 Q {sub c} , 0.8 Q {sub c} . The relative errors are amazingly small and can be negligible. So the Maxwell equal area law holds for T − S curve of f ( R ) black holes. Thirdly, we establish geometrothermodynamics for f ( R ) AdS black hole to examine the phase structure. It is shown that the Legendre invariant scalar curvature R would diverge exactly where the specific heat diverges. To summarize, the above three perspectives are consistent with each other, thus providing a unified picture which deepens the understanding of critical phenomena of f ( R ) AdS black holes.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Robust Inflation from fibrous strings

Successful inflationary models should (i) describe the data well; (ii) arise generically from sensible UV completions; (iii) be insensitive to detailed fine-tunings of parameters and (iv) make interesting new predictions. We argue that a class of models with these properties is characterized by relatively simple potentials with a constant term and negative exponentials. We here continue earlier work exploring UV completions for these models — including the key (though often ignored) issue of modulus stabilisation — to assess the robustness of their predictions. We show that string models where the inflaton is a fibration modulus seem to be robust due to an effective rescaling symmetry, and fairly generic since most known Calabi-Yau manifolds are fibrations. This class of models is characterized by a generic relation between the tensor-to-scalar ratio r and the spectral index n{sub s} of the form r∝(n{sub s}−1){sup 2} where the proportionality constant depends on the nature of the effects used to develop the inflationary potential and the topology of the internal space. In particular we find that the largest values of the tensor-to-scalar ratio that can be obtained by generalizing the original set-up are of order r≲0.01. We contrast this general picture with specific popular models, such as the Starobinsky scenario and α-attractors. Finally, we argue the self consistency of large-field inflationary models can strongly constrain non-supersymmetric inflationary mechanisms.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Collective modes of excitation in 64 Cu

Medium and high-spin level sequences in 64 Cu were investigated using the complex 26 Mg( 48 Ca, αp5nγ ) multinucleon transfer reaction. The experiment was performed at the ATLAS accelerator facility at the Argonne National Laboratory using the Gammasphere array and the fragment mass analyzer (FMA). Two high-spin, quasirotational bands consisting of stretched-E2 transitions were observed in coincidence with the known low-spin structure for the first time. These bands share remarkable similarities with highly deformed and/or superdeformed bands observed in the A ≈ 60–70 mass region. In addition, a regular dipole sequence with weak E2 crossover transitions was observed. A general discussion of the observed structures, complemented by theoretical calculations carried out within the framework of the adiabatic and configuration-fixed constrained covariant density functional theory and the quantum particle-rotor model, are presented. Furthermore, the results are interpreted in the context of shell-structure evolution and the collectivity in the mass region.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

FCC-ee: The Lepton Collider

Particle physics has arrived at an important moment of its history. The discovery of the Higgs boson, with a mass of 125 GeV, completes the matrix of particles and interactions that has constituted the “Standard Model” for several decades. This model is a consistent and predictive theory, which has so far proven successful at describing all phenomena accessible to collider experiments. On the other hand, several experimental facts do require the extension of the Standard Model and explanations are needed for observations such as the domination of matter over antimatter, the evidence for dark matter and the non-zero neutrino masses. Theoretical issues that need to be addressed include the hierarchy problem, the neutrality of the Universe, the stability of the Higgs boson mass upon quantum corrections and the strong CP problem. This report contains the description of a novel research infrastructure based on a highest-luminosity energy frontier electron-positron collider (FCC-ee) to address the open questions of modern physics. It will be a general precision instrument for the continued in-depth exploration of nature at the smallest scales, optimised to measure precisely the properties of the Higgs boson at the per-cent level, the Z and W bosons, the top quark and the Higgs coupling to the Z at the per-mil level. FCC-ee will provide unprecedented sensitivity to signs of new physics appearing either in the form of small deviations from the Standard Model or as rare decay processes. This collider will be implemented in stages, successively spanning the entire energy range from the Z pole over the WW threshold and H production peak to the t"t" ̅ threshold. Most of the infrastructure (e.g. underground structures, surface sites, electrical distribution, cooling & ventilation, RF systems) can be directly re-used for a subsequent highest-energy hadron collider (described in the FCC conceptual design report volume 3), serving the world-wide particle-physics community in a highly synergetic and cost-effective manner throughout the 21st century. The European Strategy for Particle Physics (ESPP) update 2013 stated “To stay at the forefront of particle physics, Europe needs to be in a position to propose an ambitious post-LHC accelerator project at CERN by the time of the next Strategy update”. The FCC study has implemented the ESPP recommendation by developing a long-term vision for an “accelerator project in a global context”. This document describes the detailed design and preparation of a construction project for a post-LHC circular lepton collider “in collaboration with national institutes, laboratories and universities worldwide”, and enhanced by a strong participation of industrial partners. Now, a coordinated preparation effort can be based on a core of an ever-growing consortium of already more than 135 institutes worldwide. The technology for constructing a high-energy, highest-luminosity circular lepton collider exists today. The FCC-ee concept comprises a power-saving twin-aperture magnet system, a continuous top-up injection scheme for stable operation and maximum integrated luminosity. Combined with an energy staging scheme, the FCC-ee represents the most efficient and most sustainable route for executing the research required to discover signs of new physics beyond the Standard Model. The step-wise energy increase of the FCC-ee does not require any additional civil engineering activities. Strategic R&D for FCC-ee aims at minimising construction cost and energy consumption, while maximising the socio-economic impact. It will mitigate residual technology-related risks and ensure that industry can benefit from an acceptable economic utility. Concerning the implementation, a preparatory phase of about eight years is both necessary and adequate to establish the project governance and organisation structures, building the international machine and experiment consortia, developing a territorial implementation plan in agreement with the host-states’ requirements, optimising the disposal of land and underground volumes and preparing the civil engineering project. Such a large-scale, international fundamental research infrastructure, tightly involving industrial partners and providing training at all education levels, will be a strong motor of economic and societal development in all participating nations. The FCC study has implemented a set of actions towards a coherent vision for the world-wide high-energy and particle physics community, providing a collaborative framework for topically complementary and geographically well-balanced contributions. This conceptual design report lays the foundation for a subsequent infrastructure preparatory and technical design phase.

43 PARTICLE ACCELERATORS↗
DOE OSTI2017

Accurate Electron Affinities and Orbital Energies of Anions from a Nonempirically Tuned Range-Separated Density Functional Theory Approach

The treatment of atomic anions with Kohn–Sham density functional theory (DFT) has long been controversial because the highest occupied molecular orbital (HOMO) energy, E HOMO , is often calculated to be positive with most approximate density functionals. We assess the accuracy of orbital energies and electron affinities for all three rows of elements in the periodic table (H–Ar) using a variety of theoretical approaches and customized basis sets. Among all of the theoretical methods studied here, we find that a nonempirically tuned range-separated approach (constructed to satisfy DFT-Koopmans’ theorem for the anionic electron system) provides the best accuracy for a variety of basis sets, even for small basis sets where most functionals typically fail. Previous approaches to solve this conundrum of positive E HOMO values have utilized non-self-consistent methods; however, electronic properties, such as electronic couplings/gradients (which require a self-consistent potential and energy), become ill-defined with these approaches. In contrast, the nonempirically tuned range-separated procedure used here yields well-defined electronic couplings/gradients and correct E HOMO values because both the potential and resulting electronic energy are computed self-consistently. Orbital energies and electron affinities are further analyzed in the context of the electronic energy as a function of electronic number (including fractional numbers of electrons) to provide a stringent assessment of self-interaction errors for these complex anion systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A new line-of-sight approach to the non-linear Cosmic Microwave Background

We develop the transport operator formalism, a new line-of-sight integration framework to calculate the anisotropies of the Cosmic Microwave Background (CMB) at the linear and non-linear level. This formalism utilises a transformation operator that removes all inhomogeneous propagation effects acting on the photon distribution function, thus achieving a split between perturbative collisional effects at recombination and non-perturbative line-of-sight effects at later times. The former can be computed in the framework of standard cosmological perturbation theory with a second-order Boltzmann code such as SONG, while the latter can be treated within a separate perturbative scheme allowing the use of non-linear Newtonian potentials. We thus provide a consistent framework to compute all physical effects contained in the Boltzmann equation and to combine the standard remapping approach with Boltzmann codes at any order in perturbation theory, without assuming that all sources are localised at recombination.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Many-body Green’s function theory for electron-phonon interactions: Ground state properties of the Holstein dimer

We study ground-state properties of a two-site, two-electron Holstein model describing two molecules coupled indirectly via electron-phonon interaction by using both exact diagonalization and self-consistent diagrammatic many-body perturbation theory. The Hartree and self-consistent Born approximations used in the present work are studied at different levels of self-consistency. The governing equations are shown to exhibit multiple solutions when the electron-phonon interaction is sufficiently strong, whereas at smaller interactions, only a single solution is found. The additional solutions at larger electron-phonon couplings correspond to symmetry-broken states with inhomogeneous electron densities. A comparison to exact results indicates that this symmetry breaking is strongly correlated with the formation of a bipolaron state in which the two electrons prefer to reside on the same molecule. The results further show that the Hartree and partially self-consistent Born solutions obtained by enforcing symmetry do not compare well with exact energetics, while the fully self-consistent Born approximation improves the qualitative and quantitative agreement with exact results in the same symmetric case. This together with a presented natural occupation number analysis supports the conclusion that the fully self-consistent approximation describes partially the bipolaron crossover. These results contribute to better understanding how these approximations cope with the strong localizing effect of the electron-phonon interaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Quantitative measurement of electron number in nanosecond and picosecond laser-induced air breakdown

Here we present quantitative measurements of total electron numbers in laser-induced air breakdown at pressures ranging from atmospheric to 40 bar{sub g} by 10 ns and 100 ps laser pulses. A quantifiable definition for the laser-induced breakdown threshold is identified by a sharp increase in the measurable total electron numbers via dielectric-calibrated coherent microwave scattering. For the 10 ns laser pulse, the threshold of laser-induced breakdown in atmospheric air is defined as the total electron number of ∼10{sup 6}. This breakdown threshold decreases with an increase of pressure and laser photon energy (shorter wavelength), which is consistent with the theory of initial multiphoton ionization and subsequent avalanche processes. For the 100 ps laser pulse cases, a clear threshold is not present and only marginal pressure effects can be observed, which is due to the short pulse duration leading to stronger multiphoton ionization and minimal collisional avalanche ionization.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Magnetic interactions and spin excitations in van der Waals ferromagnet VI 3

Using a combination of density functional theory (DFT) and spin-wave theory methods, we investigate the magnetic interactions and spin excitations in semiconducting VI 3 . Exchange parameters of monolayer, bilayer, and bulk forms are evaluated by mapping the magnetic energies of various spin configurations, calculated using DFT + U, onto the Heisenberg model. The intralayer couplings remain largely unchanged in three forms of VI 3 , while the interlayer couplings show stronger dependence on the dimensionality of the materials. We calculate the spin-wave spectra within a linear spin-wave theory and discuss how various exchange parameters affect the magnon bands. Here, the magnon–magnon interaction is further incorporated, and the Curie temperature is estimated using a self-consistently renormalized spin-wave theory. To understand the roles of constituent atoms on magnetocrystalline anisotropy energy (MAE), we resolve MAE into sublattices and find that a strong negative V-I inter-sublattice contribution is responsible for the relatively small easy-axis MAE in VI 3 .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Unification and new particles at the LHC

Precision gauge coupling uni cation is one of the primary quantitative successes of low energy or split supersymmetry. Preserving this success puts severe restrictions on possible matter and gauge sectors that might appear at collider-accessible energies. In this study we enumerate new gauge sectors which are compatible with uni cation, consisting of horizontal gauge groups acting on vector-like matter charged under the Standard Model. Interestingly, almost all of these theories are in the supersymmetric conformal window at high energies and con ne quickly after the superpartners are decoupled. For a range of scalar masses compatible with both moderately tuned and minimally split supersymmetry, the con ning dynamics happen at the multi-TeV scale, leading to a spectrum of multiple spin-0 and spin-1 resonances accessible to the LHC, with unusual quantum numbers and striking decay patterns.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗