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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 OSTI2022

Atomistic modeling of LiF microstructure ionic conductivity and its influence on nucleation and plating

We report the formation and degradation of the solid electrolyte interphase (SEI) and its underlying transport properties play an essential role in the overall performance of lithium-ion batteries. This paper presents classical molecular dynamics studies on polycrystalline inorganic lithium fluoride (LiF) layers to model and predict the SEI transport properties. The ionic conductivity is obtained from the lithium-ion diffusivity in polycrystalline structures of LiF using the Nernst-Einstein relation. The predicted molecular dynamics data are used in a continuum scale phase-field model to evaluate the plating kinetics under fast charging conditions. The analysis emphasizes that the SEI ionic conductivity properties impact the plating dynamics, where SEI's low ion conductivity value is prone to large plating and subsequent capacity degradation. The combination of atomic and continuum scale studies shown herein lays a foundation to tune in SEI transport properties to decrease the amount of lithium plating and improve the performance of fast-charging batteries.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2022

Skyrmion superconductivity: DMRG evidence for a topological route to superconductivity

It was recently suggested that the topology of magic-angle twisted bilayer graphene's (MATBG) flat bands could provide a novel mechanism for superconductivity distinct from both weakly coupled BCS theory and the d-wave phenomenology of the high-T c cuprates. In this work, we examine this possibility using a density matrix renormalization group (DMRG) study of a model which captures the essential features of MATBG's symmetry and topology. Here, using large-scale cylinder-DMRG calculations to obtain the ground state and its excitations as a function of the electron doping, we find clear evidence for superconductivity driven by the binding of electrons into charge-2e skyrmions. Remarkably, this binding is observed even in the regime where the unscreened Coulomb repulsion is by far the largest energy scale, demonstrating the robustness of this topological, all-electronic pairing mechanism.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Spectral density method to Anderson-Holstein model

Two-parameter spectral density function of a magnetic impurity electron in a non-magnetic metal is calculated within the framework of the Anderson-Holstein model using the spectral density approximation method. The effect of electron-phonon interaction on the spectral function is investigated.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2010

Itinerant ferromagnetism in a Fermi gas with contact interaction: Magnetic properties in a dilute Hubbard model

Ground-state properties of the repulsive Hubbard model on a cubic lattice are investigated by means of the auxiliary-field quantum Monte Carlo method. We focus on low-density systems with varying on-site interaction U/t, as a model relevant to recent experiments on itinerant ferromagnetism in a dilute Fermi gas with contact interaction. Twist-average boundary conditions are used to eliminate open-shell effects and large lattice sizes are studied to reduce finite-size effects. The sign problem is controlled by a generalized constrained path approximation. We find no ferromagnetic phase transition in this model. The ground-state correlations are consistent with those of a paramagnetic Fermi liquid.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Phase structure of the anisotropic antiferromagnetic Heisenberg model on a layered triangular lattice: Spiral state and deconfined spin liquid

In the present paper, we study a spin-1/2 antiferromagnetic (AF) Heisenberg model on layered anisotropic triangular lattice and obtain its phase structure. We use the Schwinger bosons for representing spin operators and also a coherent-state path integral for calculating physical quantities. Finite-temperature properties of the system are investigated by means of the numerical Monte-Carlo simulations. A detailed phase diagram of the system is obtained by calculating internal energy, specific heat, spin correlation functions, etc. There are AF Neel, paramagnetic, and spiral states. Turning on the plaquette term (i.e., the Maxwell term on a lattice) of an emergent U(1) gauge field that flips a pair of parallel spin-singlet bonds, we found that there appears a phase that is regarded as a deconfined spin-liquid state, though 'transition' to this phase from the paramagnetic phase is not of second order but a crossover. In that phase, the emergent gauge boson is a physical gapless excitation coupled with spinons. These results support our previous study on an AF Heisenberg model on a triangular lattice at vanishing temperature.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Effect of magnetic field on noncollinear magnetism in classical bilinear-biquadratic Heisenberg model

We present a Monte Carlo simulation study of a bilinear-biquadratic Heisenberg model on a two-dimensional square lattice in the presence of an external magnetic field. The study is motivated by the relevance of this simple model to the non-collinear magnetism and the consequent ferroelectric behavior in the recently discovered high-temperature multiferroic, cupric oxide (CuO). We show that an external magnetic field stabilizes a non-coplanar magnetic phase, which is characterized by a finite ferromagnetic moment along the direction of the applied magnetic field and a spiral spin texture if projected in the plane perpendicular to the magnetic field. Real-space analysis highlights a coexistence of non-collinear regions with ferromagnetic clusters. The results are also supported by simple variational calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Three-body interactions on a triangular lattice

We analyze the hard-core Bose-Hubbard model with both three-body and nearest-neighbor repulsions on a triangular lattice. The phase diagram is achieved by means of the semiclassical approximation and a quantum Monte Carlo simulation. For a system with only three-body interactions, both the supersolid phase and the one-third solid disappear while the two-thirds solid is stable. As the thermal behavior of the bosons with nearest-neighbor repulsion, the solid and the superfluid undergo the three-state Potts- and Kosterlitz-Thouless-type phase transitions, respectively. In a system with both frustrated nearest-neighbor two-body and three-body interactions, the supersolid and one-third solid are revived. By tuning the strength of the three-body interactions, the phase diagram is distorted because the one-third solid and the supersolid are suppressed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2010

One-dimensional SnF{sub 2} single crystals in the inner channels of single-wall carbon nanotubes: II. Structure and nanocomposite construction modeling

A structural model of the nanocomposite consisting of one-dimensional (1D) {alpha}-SnF{sub 2} single crystals and single-wall carbon nanotubes (SWCNTs) is proposed. The main cationic motif is revealed in the structure of monoclinic modification: two-layer packing of tin cations along the [283] direction. Four theoretical structural projections of a 1D crystal on the plane parallel to the [283] direction are determined and described. A fragment of the {alpha}-SnF{sub 2} structure in an SWCNT (with a channel diameter of 1.02 nm) is calculated. High-resolution electron microscopy (HREM) images are modeled. These images correspond to the actually observed HREM patterns.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Electron-phonon coupling in the undoped cuprate YBa 2 Cu 3 O 6 estimated from Raman and optical conductivity spectra

We study experimentally the Raman response of the undoped high-T c parent compound YBa 2 Cu 3 O 6 , and give a unified theory of the two-magnon Raman peak and optical conductivity based on the Hubbard-Holstein model with electron-phonon coupling (EPC). The Hubbard model without EPC can qualitatively account for the experimentally observed resonance of the Raman response, but only the Hubbard-Holstein model (i) reproduces the asymmetry of the Raman spectrum, (ii) validates the experimental visibility of the two-magnon peak, and (iii) predicts the correct shape and energy of the lower edge of the charge transfer gap in optical conductivity. A comparison of experiments with the theory gives the EPC strength λ = 0.6. Here, this result convincingly indicates the vital role of EPC in high-T c cuprates, providing a clue to the mechanism of high T c .

2-dimensional systems↗
DOE OSTI2010

Competing pairing states for ultracold fermions in optical lattices with an artificial staggered magnetic field

We study fermionic superfluidity in an ultracold Bose-Fermi mixture loaded into a square optical lattice subjected to a staggered flux. While the bosons form a Bose-Einstein condensate at very low temperature and weak interaction, the interacting fermions experience an additional long-ranged attractive interaction mediated by phonons in the bosonic condensate. This leads us to consider a generalized Hubbard model with on-site and nearest-neighbor attractive interactions, which give rise to two competing pairing channels. We use the Bardeen-Cooper-Schrieffer theory to determine the regimes where distinct fermionic superfluids are stabilized and find that the nonlocal pairing channel favors a superfluid state which breaks both the gauge and the lattice symmetries, similar to unconventional superconductivity occurring in some strongly correlated systems. Furthermore, the particular structure of the single-particle spectrum leads to unexpected consequences, for example, a dome-shaped superfluid region in the temperature versus filing fraction phase diagram, with a normal phase that contains much richer physics than a Fermi liquid. Notably, the relevant temperature regime and coupling strength are readily accessible in state of the art experiments with ultracold trapped atoms.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Internal Josephson oscillations for distinct momenta Bose-Einstein condensates

The internal Josephson oscillations between an atomic Bose-Einstein condensate (BEC) and a molecular one are studied for atoms in a square optical lattice subjected to a staggered gauge field. The system is described by a Bose-Hubbard model with complex and anisotropic hopping parameters that are different for each species, i.e., atoms and molecules. When the flux per plaquette for each species is small, the system oscillates between two conventional zero-momentum condensates. However, there is a regime of parameters in which Josephson oscillations between a vortex-carrying atomic condensate (finite momentum BEC) and a conventional zero-momentum molecular condensate may be realized. The experimental observation of the oscillations between these qualitatively distinct BEC's is possible with state-of-the-art Ramsey interference techniques.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

The Steel Equivalency Workbook: An X-Ray Transmission Calculator

The Steel Equivalency Spreadsheet was created as a robust, user-friendly method for the following: 1. Determining if it is possible to image an object. 2. Reducing time needed when selecting equipment and preparing for field imaging activities. 3. Reducing the amount of equipment taken for field imaging activities. 4. Determining a starting point for exposure settings prior to imaging an object. 5. Reducing the amount of dose deposited to complete an imaging operation (in the spirit of As Low As Reasonably Achievable, ALARA). The spreadsheet was developed using various physical models to account for different phenomena. Future implementations aim to expand beyond the Digital Radiography and Computed Tomography Single Munition Scanner (DRCT SMS) in standard configuration to include high energy XRGs (Betatrons) and sub-MeV pulsed XRGs (XRS4). Alternative computational methods that compensate for incoherent scattering when calculating relative transmission are also being pursued. Ultimately the spreadsheet exceeded the developmental goal of having less than 10% average error when comparing calculations to real-world images.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Modulational instability of electrostatic acoustic waves in an electron-hole semiconductor quantum plasma

The modulational instability of quantum electrostatic acoustic waves in electron-hole quantum semiconductor plasmas is investigated using the quantum hydrodynamic model, from which a modified nonlinear Schrödinger equation with damping effects is derived using the reductive perturbation method. Here, we consider the combined effects of quantum recoil, quantum degenerate pressures, as well as the exchange-correlation effect standing for the electrons (holes) spin. The modulational instability for different semiconductors (GaAs, GaSb, and InP) is discussed. The collision between electron (hole) and phonon is also investigated. The permitted maximum time for modulational instability and the damping features of quantum envelope solitary wave are all determined by the collision. The approximate solitary solution with damping effects is presented in weak collision limit. The damping properties were discussed by numerical method.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Two-band description of resonant superfluidity in atomic Fermi gases

Fermionic superfluidity in atomic Fermi gases across a Feshbach resonance is normally described by the atom-molecule theory, which treats the closed channel as a noninteracting point boson. In this work we present a theoretical description of the resonant superfluidity in analogy to the two-band superconductors. We employ the underlying two-channel scattering model of Feshbach resonance where the closed channel is treated as a composite boson with binding energy ε 0 and the resonance is triggered by the microscopic interchannel coupling U 12 . The binding energy ε 0 naturally serves as an energy scale of the system, which has been sent to infinity in the atom-molecule theory. We show that the atom-molecule theory can be viewed as a leading-order low-energy effective theory of the underlying fermionic theory in the limit ε 0 →∞ and U 12 →0, while keeping the phenomenological atom-molecule coupling finite. The resulting two-band description of the superfluid state is in analogy to the BCS theory of two-band superconductors. In the dilute limit ε 0 →∞, the two-band description recovers precisely the atom-molecule theory. The two-band theory provides a natural approach to study the corrections because of a finite binding energy ε 0 in realistic experimental systems. For broad and moderate resonances, the correction is not important for current experimental densities. However, for extremely narrow resonance, we find that the correction becomes significant. Lastly, the finite binding energy correction could be important for the stability of homogeneous polarized superfluid against phase separation in imbalanced Fermi gases across a narrow Feshbach resonance.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Faithful tight-binding models and fragile topology of magic-angle bilayer graphene

Correlated insulators and superconductivity have been observed in “magic-angle” twisted bilayer graphene, when the nearly flat bands close to neutrality are partially filled. Here, while a momentum-space continuum model accurately describes these flat bands, interaction effects are more conveniently incorporated in tight-binding models. We have previously shown that no fully symmetric tight-binding model can be minimal, in the sense of capturing just the flat bands, so extended models are unavoidable. Here, we introduce a family of tight-binding models that capture the flat bands while simultaneously retaining all symmetries. In particular, we construct three concrete models with five, six, or ten bands per valley and per spin. These models are also faithful, in that the additional degrees of freedom represent energy bands further away from neutrality, and they serve as optimal starting points for a controlled study of interaction effects. Furthermore, our construction demonstrates the “fragile topology” of the nearly flat bands; i.e., the obstruction to constructing exponentially localized Wannier functions can be resolved when a particular set of trivial bands is added to the model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2010

Neutron diffraction study on the two-dimensional Ising system KEr(MoO{sub 4}){sub 2}

The magnetic properties of the two-dimensional Ising antiferromagnet KEr(MoO{sub 4}){sub 2} have been investigated below and above transition temperature T{sub N}{approx}0.95 K in zero field and in fields up to 6.5 T by means of elastic neutron-diffraction, heat-capacity, and magnetization measurements. The low-temperature signal recorded at 0.34 K by neutron diffraction is explained within a noncollinear magnetic structure model. However, additional contribution is also present when applying the external magnetic field along the c axis even at temperatures well above the magnetic transition temperature T{sub N}. Various explanations are discussed.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Coupled-cluster method: A lattice-path-based subsystem approximation scheme for quantum lattice models

An approximation hierarchy, called the lattice-path-based subsystem (LPSUBm) approximation scheme, is described for the coupled-cluster method (CCM). It is applicable to systems defined on a regular spatial lattice. We then apply it to two well-studied prototypical (spin-(1/2) Heisenberg antiferromagnetic) spin-lattice models, namely, the XXZ and the XY models on the square lattice in two dimensions. Results are obtained in each case for the ground-state energy, the ground-state sublattice magnetization, and the quantum critical point. They are all in good agreement with those from such alternative methods as spin-wave theory, series expansions, quantum Monte Carlo methods, and the CCM using the alternative lattice-animal-based subsystem (LSUBm) and the distance-based subsystem (DSUBm) schemes. Each of the three CCM schemes (LSUBm, DSUBm, and LPSUBm) for use with systems defined on a regular spatial lattice is shown to have its own advantages in particular applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗