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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 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Shaping dark photon spectral distortions

The cosmic microwave background (CMB) spectrum is an extraordinary tool for exploring physics beyond the Standard Model. The exquisite precision of its measurement makes it particularly sensitive to small effects caused by hidden sector interactions. In particular, CMB spectral distortions can unveil the existence of dark photons which are kinetically coupled to the standard photon. In this work, we use the COBE-FIRAS dataset to derive accurate and robust limits on photon-to-dark-photon oscillations for a large range of dark photon masses, from 10$^{−10}$ to 10$^{−4}$ eV. We consider in detail the redshift dependence of the bounds, computing CMB distortions due to photon injection/removal using a Green’s function method. Our treatment improves on previous results, which had set limits studying energy injection/removal into baryons rather than photon injection/removal, or ignoring the redshift evolution of distortions. The difference between our treatment and previous ones is particularly noticeable in the predicted spectral shape of the distortions, a smoking gun signature for photon-to-dark-photon oscillations. The characterization of the spectral shape is crucial for future CMB missions, which could improve the present sensitivity by orders of magnitude, exploring regions of the dark photon parameter space that are otherwise difficult to access [inline-graphic not available: see fulltext].

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Quantum calculations of the cavity shift in electron magnetic moment measurements

The measurement of the anomalous electron magnetic moment g – 2 through quantum transitions of a single trapped electron is the most stringent test of quantum field theory. These experiments are now so precise that they must account for the effects of the cavity containing the electron. Classical calculations of this “cavity shift” must subtract the electron’s divergent self-field, and thus require knowledge of the exact Green’s function for the cavity’s electromagnetic field. We perform the first fully quantum calculation of the cavity shift in a closed cavity, which instead involves subtracting linearly divergent cavity mode sums and integrals. Using contour integration methods, we find perfect agreement with existing classical results for both spherical and cylindrical cavities, justifying their current use. Moreover, our mode-based results can be naturally generalized to account for systematic effects, necessary to push future measurements to the next order of magnitude in precision.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Field redefinitions and infinite field anomalous dimensions

Field redefinitions are commonly used to reduce the number of operators in the Lagrangian by removing redundant operators and transforming to a minimal operator basis. We give a general argument that such field redefinitions, while leaving the S-matrix invariant and consequently finite, lead not only to infinite Green’s functions, but also to infinite field anomalous dimensions γ ϕ . These divergences cannot be removed by counterterms without reintroducing redundant operators.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Black hole induced false vacuum decay from first principles

We provide a method to calculate the rate of false vacuum decay induced by a black hole. The method uses complex tunneling solutions and consistently takes into account the structure of different quantum vacua in the black hole metric via boundary conditions. The latter are connected to the asymptotic behavior of the time-ordered Green’s function in the corresponding vacua. We illustrate the technique on a two-dimensional toy model of a scalar field with inverted Liouville potential in an external background of a dilaton black hole. We analytically derive the exponential suppression of tunneling from the Boulware, Hartle-Hawking and Unruh vacua and show that they are parametrically different. The Unruh vacuum decay rate is exponentially smaller than the decay rate of the Hartle-Hawking state, though both rates become unsuppressed at high enough black hole temperature. We interpret the vanishing suppression of the Unruh vacuum decay at high temperature as an artifact of the two-dimensional model and discuss why this result can be modified in the realistic case of black holes in four dimensions.

2D Gravity↗
DOE OSTI2024

Quantum Fluctuations and Multifractally enhanced Superconductivity in Disordered Thin Films

The interplay between electron–electron interactions and weak localization (or anti-localization) phenomena in two-dimensional systems can significantly enhance the superconducting transition temperature. For this work, we develop the theory of quantum fluctuations within such multifractally enhanced superconducting states in thin films. In conditions of weak disorder, we employ the Finkel’stein nonlinear sigma model to derive an effective action for the superconducting order parameter and the quasiclassical Green’s function, meticulously accounting for the influence of quantum fluctuations. This effective action, applicable for interactions of any strength, reveals the critical role of well-known collective modes in a dirty superconductor, and its saddle-point analysis leads to modified Usadel and gap equations. These equations comprehensively incorporate the renormalizations stemming from the interplay between interactions and disorder, resulting in the non-trivial energy dependence of the gap function. Notably, our analysis establishes a direct relation between the self-consistent gap equation at the superconducting transition temperature and the known renormalization group equations for interaction parameters in the normal state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Ab Initio Study of Stability, Local Order, and Phase Diagram For a Series of bcc-based Transition Metal Alloys

In this work, a parameter-free electronic structure approach is applied to the study of stability and chemical order in the 15 substitutional body-centered cubic (bcc)-based alloys made of the six transition metals of groups 5 (V, Nb, Ta) and 6 (Cr, Mo, W) of the periodic table. The method is based on a Green’s function description of the electronic structure of the random alloys. Configurational order is treated within the generalized perturbation method, and temperature effects are examined with a generalized mean-field approach. In contrast to the results summarized in the assessed phase diagrams, stability and ordering trends are predicted in a broad range of alloy composition for at least seven alloys, and explanation is found in their electronic structure properties. Short-range order results, thermodynamics analysis, and bcc-based phase diagrams are also presented.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ground state properties of a spin-3/2 Fermi gas

Highlights: • A generalized spin-3/2 Fermi liquid is studied via diagram technique and Green’s function • The spin-mixing term strengthens ground state energy and effective mass Diagram technique is employed to study ground state properties of a generalized spin-3/2 Fermi gas which consists of more spin components and interacting channels than the spin-1/2 system. The interaction parameters are supposed to be spin-dependent, including a spin-mixing parameter which is absent in the spin-1/2 Fermi gas. The chemical potential, ground state energy and effective mass are calculated after elaborately dealing with the effective interaction and the self-energy. Contributions of each interaction term are derived within the second-order perturbation. It is found that the spin-mixing term always strengthens the ground state energy and effective mass.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Competing conduction mechanisms in high performance carbon nanotube fibers

The performance of carbon nanotube (CNT) cables, a contender for copper-wire replacement, is tied to its metallic and semi-conducting-like conductivity responses with temperature; the origin of the semi-conducting-like response however is an underappreciated incongruity in literature. With controlled aspect-ratio and doping-degree, over 61 unique cryogenic experiments including anisotropy and Hall measurements, CNT cable performance is explored at extreme temperatures (65 mK) and magnetic-fields (60 T). A semi-conducting-like conductivity response with temperature becomes temperature-independent approaching absolute-zero, uniquely demonstrating for the first time the necessity of heterogeneous fluctuation induced tunneling; complete de-doping leads to localized hopping, contrasting graphite's pure metallic-like response. High-field magneto-resistance (including novel +22 % longitudinal magneto-resistance near room-temperature) is analyzed with hopping and classical two-band models, both yielding a similar parameter useful for conductor development. Varying field-orientation angle uncovers significant two- and four-fold symmetries that are shown to be from Aharonov-Bohm-like corrections to the curvature-induced bandgap, a first for macroscale CNT fibers. Tight-binding calculations using Green's Function formalism model the largest, coherent transport to-date in commensurate CNT bundles in magnetic-field, revealing non-uniform transmission across bundle cross-sections with doping restoring uniformity; independent of doping, transport in bundle-junction-bundle systems are predominantly from CNTs adjacent to the other bundle—demonstrating that smaller bundles are more efficient for electronic transport. The final impact is predicting the ultimate conductivity of heterogeneous CNT cables using temperature and field-dependent transport, surpassing conductivity of traditional metals.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Universal scaling of electron transmission for nearly ballistic and quantum dragon nanodevices

Here, we predict two different universal scaling regimes for the quantum transmission of metallic nanodevices following the addition of a small amount of uncorrelated disorder. A nanodevice is connected to two thin semi-infinite uniform leads, and the Non-Equilibrium Green’s Function (NEGF) methodology yields the electron transmission $\mathscr{T}(E)$ as a function of the injected electron energy $E$. Ballistic nanodevices have no disorder and have $\mathscr{T}(E)=1$for all $E$ that allow electron propagation in the leads. Quantum dragon nanodevices can have extremely strong properly correlated disorder, and still have $\mathscr{T}(E)=1$for all $E$. Additional uncorrelated site disorder leads to Fano resonances in $\mathscr{T}(E)$. Averaging over the uncorrelated disorder we predict using perturbation theory two universal scaling regimes for $\mathscr{T}_{ave}(E)$. The functional form of both universal scaling regimes depend on the device length and width, energy, and variance of the uncorrelated disorder. The second scaling regime, valid for small but somewhat larger uncorrelated disorder than the first scaling regime, also has the form dependent on the density of states of the system. These two scaling regimes are demonstrated to be valid via large scale computer calculations.

Ballistic transport↗
DOE OSTI2021

Full spectrum optical constant interface to the Materials Project

Optical constants characterize the interaction of materials with light and are important properties in material design. Here we present a Python-based Corvus workflow for simulations of full spectrum optical constants from the visible and ultraviolet to hard x-ray wavelengths based on the real-space Green’s function code FEFF10 and structural data from the Materials Project (MP). The Corvus workflow manager and its associated tools provide an interface to FEFF10 and the MP database. The workflow parallelizes the FEFF computations of optical constants over all absorption edges for each material in the MP database specified by a unique MP-ID. The workflow tools determine the distribution of computational resources needed for that case. Similarly, the optical constants for selected sets of materials can be computed in a single-shot. Additionally, to illustrate the approach, we present results for several elemental solids in the periodic table, as well as a sample compound, and compare our predictions with experimental results. In addition, we provide a database of calculated results for all elements for which there is a stable elemental solid at standard conditions available in the Materials Project database. As in x-ray absorption spectra, these results are interpreted in terms of an atomic-like background and fine-structure contributions.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Reproducibility in G 0 W 0 calculations for solids

Ab initio many-body perturbation theory within the GW approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids. In what has become an increasingly standard approach, Kohn–Sham eigenenergies, generated from a DFT calculation with a strategically-chosen exchange–correlation functional “starting point”, are used to construct G and W, and then perturbatively corrected by the resultant GW self-energy. In practice, there are several ways to construct the GW self-energy, and these can lead to variations in predicted quasiparticle energies. For example, for ZnO and TiO 2 , the GW fundamental gaps reported in the literature can vary by more than 1 eV depending on the GW code used. In this work, we calculate and analyze GW quasiparticle (QP) energies of these and other systems with three different GW codes: BERKELEYGW, ABINIT and YAMBO. Through a systematic analysis of the GW implementation of these three codes, we identify the primary origin of major discrepancies between codes reported in prior literature to be the different implementations the Coulomb divergence in the Fock exchange term and the frequency integration scheme of the GW self-energy. We then eliminate these discrepancies by using common numerical methods and algorithms, demonstrating that the same quasiparticle energies for a given material can be obtained with different codes, within numerical differences ascribable to the technical details of the underling implementations. This work will be important for users and developers in assessing the precision of future GW applications and methods.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Characterization and integration of the singular test integrals in the method-of-moments implementation of the electric-field integral equation

In this paper, we characterize the logarithmic singularities arising in the method of moments from the Green’s function in integrals over the test domain, and we use two approaches for designing geometrically symmetric quadrature rules to integrate these singular integrands. These rules exhibit better convergence properties than quadrature rules for polynomials and, in general, lead to better accuracy with a lower number of quadrature points. In this work, we demonstrate their effectiveness for several examples encountered in both the scalar and vector potentials of the electric-field integral equation (singular, near-singular, and far interactions) as compared to the commonly employed polynomial scheme and the double Ma–Rokhlin–Wandzura (DMRW) rules, whose sample points are located asymmetrically within triangles.

42 ENGINEERING↗
DOE OSTI2020

Play Fairway analysis of geothermal resources across the State of Hawai‘i: 4. Updates with new groundwater chemistry, subsurface stress analysis, and focused geophysical surveys

This paper is the fourth in a series on a play fairway analysis of geothermal resources across the State of Hawai‘i. Here we describe recent exploration activities that include groundwater sampling in ten locations statewide, as well as geophysical surveys on Lana‘i, across the SW rift of Haleakala Volcano (Maui), and surrounding Mauna Kea Volcano (Hawai‘i Island). We derive a first-order method for computing topographic stress using Green’s functions, finding that topography can induce appreciable crustal stress. We develop a new method for incorporating depth information about resistivity, density, and topographic stresses into our previously published equations to calculate resource probability and confidence. We incorporate newly collected and modeled data into our calculations to update statewide maps of probability and confidence. Lana‘i Island and southeast Mauna Kea are identified as the top targets for exploratory drilling. The east rift of Haleakala Volcano, the southern-most region of Mauna Loa’s SW rift (Hawai‘i Island), and central Kauai are identified as targets for geophysical surveying.

15 GEOTHERMAL ENERGY↗
DOE OSTI2023

Analytical solution and parameter estimation for heat of wetting and vapor adsorption during spontaneous imbibition in tuff

An analytical expression is derived for the thermal response observed during spontaneous imbibition of water into a dry core of zeolitic tuff. Sample tortuosity, thermal conductivity, and thermal source strength are estimated from fitting an analytical solution to temperature observations during a single laboratory test. Here, the closed-form analytical solution is derived using Green's functions for heat conduction in the limit of “slow” water movement; that is, when advection of thermal energy with the wetting front is negligible. The solution has four free fitting parameters and is efficient for parameter estimation. Laboratory imbibition data used to constrain the model include a time series of the mass of water imbibed, visual location of the wetting front through time, and temperature time series at six locations. The thermal front reached the end of the core hours before the visible wetting front. Thus, the predominant form of heating during imbibition in this zeolitic tuff is due to vapor adsorption in dry zeolitic rock ahead of the wetting front. The separation of the wetting front and thermal front in this zeolitic tuff is significant, compared to wetting front behavior of most materials reported in the literature. This work is the first interpretation of a thermal imbibition response to estimate transport (tortuosity) and thermal properties (including thermal conductivity) from a single laboratory test.

36 MATERIALS SCIENCE↗
DOE OSTI2021

An asymptotic-preserving 2D-2P relativistic Drift-Kinetic-Equation solver for runaway electron simulations in axisymmetric tokamaks

We propose an asymptotic-preserving (AP), uniformly convergent numerical scheme for the relativistic collisional Drift-Kinetic Equation (rDKE) to simulate runaway electrons in axisymmetric toroidal magnetic field geometries typical of tokamak devices. The approach is derived from an exact Green's function solution with numerical approximations of quantifiable impact, and results in a simple, two-step operator-split algorithm, consisting of a collisional Eulerian step, and a Lagrangian orbit-integration step with analytically prescribed kernels. The AP character of the approach is demonstrated by analysis of the dominant numerical errors, as well as by numerical experiments. We demonstrate the ability of the algorithm to provide accurate answers regardless of plasma collisionality on a circular axisymmetric tokamak geometry.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Topological Hall effect in magnetic topological insulator films

Geometric Berry phase can be induced either by spin–orbit coupling, giving rise to the anomalous Hall effect in ferromagnetic materials, or by chiral spin texture, such as skyrmions, leading to the topological Hall effect. Recent experiments have revealed that both phenomena can occur in topological insulator films with magnetic doping, thus providing us with an intriguing platform to study the interplay between these two phenomena. In this work, we report on a numerical simulation of the anomalous Hall and topological Hall effects in a four-band model that can properly describe the quantum well states in the magnetic topological insulator films by combining Landauer–Büttiker formula and the iterative Green’s function method. Our numerical results suggest that spin–orbit coupling in this model plays a different role in the quantum transport in the clean and disordered limits. In the clean limit, spin–orbit coupling mainly influences the longitudinal transport but does not have much effect on topological Hall conductance. In the disordered limit, the longitudinal transport is determined by disorder scattering and spin–orbit coupling is found to affect strongly the topological Hall conductance. Here, this sharp contrast unveils a dramatic interplay between spin–orbit coupling and disorder effect in topological Hall effect in magnetic topological insulator systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Phase-field modeling of dislocation–interstitial interactions

The mechanical behavior of body-centered cubic (BCC) materials can be dramatically affected by the presence of interstitial solute atoms. Here we present a new phase-field dislocation dynamics formulation to include the diffusion of interstitials. Short-range interactions are accounted for by a concentration-dependent lattice energy, and long-range interactions are accounted for by modifications to the elastic energy. The interstitial diffusion law introduces gradients that require methods for minimizing Gibbs oscillations, which is done via a modified Green’s function. The formulation is general to any solute-solvent system and is applied here to Nb-O as a model system, whose interstitial parameters are obtained from ab initio calculations. The effect of O on the core structures of Nb edge and screw dislocations is calculated. The diffusion of O to form interstitial atmospheres around dislocation cores is simulated, as well as the critical stresses required for dislocations to break away or cross slip from these atmospheres. Future applications of the method to simulate complex interstitial embrittlement mechanisms are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Experimental confirmation of first-principles thermal conductivity in Zirconium-doped ThO 2

The degradation of thermal conductivity in advanced nuclear fuels due to the accumulation of fission products and irradiation-induced defects is inevitable, and must be considered as part of safety and efficiency analyses of nuclear reactors. Here, this study examines the thermal conductivity of a zirconium-doped ThO 2 crystal, synthesized via the hydrothermal method using a spatial domain thermoreflectance technique. Zirconium is one of the soluble fission products in oxide fuels that can effectively scatter heat-carrying phonons in the crystalline lattice of fuel. Thus, thermal property measurements of zirconium-doped ThO 2 single crystals provide insights into the effects of substitutional zirconium doping, isolated from extrinsic factors such as grain boundary scattering. The experimental results are compared with first-principles calculations of the lattice thermal conductivity of ThO 2 , employing an iterative solution of the Peierls-Boltzmann transport equation. Additionally, the non-perturbative Green's function methodology is utilized to compute phonon-point defect scattering rates, accounting for local distortions around point defects, including mass difference changes, interatomic force constants, and structural relaxation. The congruence between the predicted results from first-principles calculations and the measured temperature-dependent thermal conductivity validates the computational methodology. Furthermore, the methodologies employed in this study enable systematic investigations of thermal conductivity reduction by fission products, potentially leading to the development of more accurate fuel performance codes.

36 - MATERIALS SCIENCE↗