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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 703 records · Page 39
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Chiral superconductivity with enhanced quantized Hall responses in moiré transition metal dichalcogenides

Experimental demonstrations of tunable correlation effects in magic-angle twisted bilayer graphene have put two-dimensional moiré quantum materials at the forefront of condensed-matter research. Other twisted few-layer graphitic structures, boron-nitride, and homo- or hetero-stacks of transition metal dichalcogenides (TMDs) have further enriched the opportunities for analysis and utilization of correlations in these systems. Recent experiments within the latter material class confirmed the relevance of many-body interactions and demonstrated the importance of their extended range. Since the interaction, its range, and the filling can be tuned experimentally by twist angle, substrate engineering and gating, we here explore Fermi surface instabilities and resulting phases of matter of hetero-bilayer TMDs. Using an unbiased renormalization group approach, we establish in particular that hetero-bilayer TMDs are platforms to realize topological superconductivity with winding number |$\mathcal{N}$| = 4. We show that this state reflects in pronounced experimental signatures, such as distinct quantum Hall features.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Understanding the role of electron and hole trions on current transport in aluminium tris(8-hydroxyquinoline) using organic magnetoresistance

The change in current through an organic light emitting diode (OLED) when it is placed in a magnetic field has been dubbed organic magnetoresistance and provides a means to understand the spin interactions that are occurring in working devices. Whilst there are a wide range of interactions that have been proposed to be the cause of the measured effects, there is still a need to identify their individual roles and in particular how they respond to an applied magnetic field. In this work, we investigate the effect of changing the balance of electron and hole injection in a simple aluminium tris(8-hydroxyqinoline) based OLED and demonstrate that the triplet polaron interaction appears to be much stronger for electrons than for holes in this material.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Precision benchmark calculations for four particles at unitarity

The unitarity limit describes interacting particles where the range of the interaction is zero and the scattering length is infinite. We present precision benchmark calculations for two-component fermions at unitarity using three different ab initio methods: Hamiltonian lattice formalism using iterated eigenvector methods, Euclidean lattice formalism with auxiliary-field projection Monte Carlo methods, and continuum diffusion Monte Carlo methods with fixed and released nodes. We have calculated the ground-state energy of the unpolarized four-particle system in a periodic cube as a dimensionless fraction of the ground-state energy for the noninteracting system. We obtain values of 0.211(2) and 0.210(2) using two different Hamiltonian lattice representations, 0.206(9) using Euclidean lattice formalism, and an upper bound of 0.212(2) from fixed-node diffusion Monte Carlo methods. Released-node calculations starting from the fixed-node result yield a decrease of less than 0.002 over a propagation of 0.4E{sub F}{sup -1} in Euclidean time, where E{sub F} is the Fermi energy. We find good agreement among all three ab initio methods.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Grounding our Understanding of the Impacts of Boreal Forest Expansion on Shallow Cumulus Clouds with a Simple Modeling Framework

Abstract The expansion of the boreal forest poleward is a potentially important driver of feedbacks between the land surface and Arctic climate. A growing body of work has highlighted the importance of differences in evaporative resistance between different possible future Arctic land covers, which in turn alters humidity and cloudiness in the boundary layer, for these feedbacks. While thus far this problem has been studied primarily with complex Earth system models, we turn to a locally focused, idealized model capable of diagnosing and testing the sensitivity of first-order processes connecting vegetation, the atmospheric boundary layer, and low clouds in this critical region. This allows us to benchmark the mechanisms and results at the center of predictions from larger-scale simulations. A surface dominated by broadleaf trees, characterized by higher albedo and lower surface evaporative resistance, drives cooling and moistening of the boundary layer relative to a surface of needleleaf trees, characterized by lower albedo and higher surface evaporative resistance. Differences in evaporative resistance between these hypothetical Arctic vegetation covers are of equal importance to changes in albedo for the initial response of the boundary layer to boreal expansion, even with our idealized approach. However, compensation between the elevation of the lifting condensation level (LCL) and more rapid growth of the mixed layer over higher evaporative resistance surfaces can minimize changes in the favorability of shallow clouds over different land cover types under some conditions. We then perform two tests on the sensitivity of this compensating effect, to changes in water availability, represented first by a reduction in boundary layer humidity and then by both a reduction in humidity and soil moisture available to our vegetation surface. Finally, given the importance of this potential LCL–mixed-layer height compensation in our idealized modeling results, we look to determine its relevance in observational data from a field campaign in boreal Finland. These observations do confirm that such a coupling plays an important role in cumulus-topped boundary layers over a needleleaf forest surface. While our results confirm some underlying mechanisms at the center of prior work with Earth system models, they also provide motivation for future work to constrain the impact of boreal forest expansion. This will include both large eddy simulations to examine the impact of processes and feedbacks not resolved by a mixed-layer model, as well as a more systematic evaluation and comparison of relevant observations at the site in Finland and sites from prior boreal field campaigns. Significance Statement Clouds and vegetation are both important components of the climate system that interact across a range of scales. These interactions are central to understanding how changes at the land surface feedback on climate. For example, if a forest expands or recedes, diagnosing how that will impact clouds will determine whether you predict warming or cooling temperatures from that shift in the forest area. These predictions are often made with complex Earth system models, but we look to a more idealized representation of the land–atmosphere system to diagnose how shallow clouds should respond to changes in surface properties with different scenarios of boreal forest expansion at a more foundational level. This both grounds our understanding of previous analysis and provides helpful direction for future studies of this relevant and impactful land cover change.

Meteorology & Atmospheric Sciences↗
DOE OSTI2013

Low-energy parameters of neutron-neutron interaction in the effective-range approximation

The effect of the mass difference between the charged and neutral pions on the low-energy parameters of nucleon-nucleon interaction in the {sup 1}S{sub 0} state is studied in the effective-range approximation. On the basis of experimental values of the singlet parameters of neutron-proton scattering and the experimental value of the virtual-state energy for the neutron-neutron systemin the {sup 1}S{sub 0} state, the following values were obtained for the neutron-neutron scattering length and effective range: a{sub nn} = -16.59(117) fm and r{sub nn} = 2.83(11) fm. The calculated values agree well with present-day experimental results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2010

NON-THERMAL EMISSION FROM THE PHOTOSPHERES OF GAMMA-RAY BURST OUTFLOWS. I. HIGH-FREQUENCY TAILS

We study the spectrum of high-frequency radiation emerging from mildly dissipative photospheres of long-duration gamma-ray burst outflows. Building on the results of recent numerical investigations, we assume that electrons are heated impulsively to mildly relativistic energies by either shocks or magnetic dissipation at Thomson optical depths of several and subsequently cool by inverse Compton, scattering off the thermal photons of the photosphere. We show that even in the absence of magnetic field and non-thermal leptons, inverse Compton scattering produces power-law tails that extend from the peak of the thermal radiation, at several hundred keV, to several tens of MeV, and possibly up to GeV energies. The slope of the high-frequency power law is predicted to vary substantially during a single burst, and the model can easily account for the diversity of high-frequency spectra observed by BATSE. Our model works in baryonic as well as in magnetically dominated outflows, as long as the magnetic field component is not overwhelmingly dominant.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Long-range quadrupole electron-phonon interaction from first principles

Lattice vibrations in materials induce perturbations on the electron dynamics in the form of long-range (dipole and quadrupole) and short-range (octopole and higher) potentials. The dipole Fröhlich term can be included in current first-principles electron-phonon (e-ph) calculations and is present only in polar materials. The quadrupole e-ph interaction is present in both polar and nonpolar materials, but currently it cannot be computed from first principles. In this work, we show an approach to compute the quadrupole e-ph interaction and include it in ab initio calculations of e-ph matrix elements. The accuracy of the approach is demonstrated by comparing with direct density functional perturbation theory calculations. We apply our method to silicon as a case of a nonpolar semiconductor and tetragonal PbTiO 3 as a case of a polar piezoelectric material. In both materials we find that the quadrupole term strongly impacts the e-ph matrix elements. Analysis of e-ph interactions for different phonon modes reveals that the quadrupole term mainly affects optical modes in silicon and acoustic modes in PbTiO 3 , although the quadrupole term is needed for all modes to achieve quantitative accuracy. The effect of the quadrupole e-ph interaction on electron scattering processes and transport is shown to be important. Our approach enables accurate studies of e-ph interactions in broad classes of nonpolar, polar, and piezoelectric materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Multicanonical sampling of the space of states of ℋ(2, n)-vector models

Problems of temperature behavior of specific heat are solved by the entropy simulation method for Ising models on a simple square lattice and a square spin ice (SSI) lattice with nearest neighbor interaction, models of hexagonal lattices with short-range (SR) dipole interaction, as well as with long-range (LR) dipole interaction and free boundary conditions, and models of spin quasilattices with finite interaction radius. It is established that systems of a finite number of Ising spins with LR dipole interaction can have unusual thermodynamic properties characterized by several specific-heat peaks in the absence of an external magnetic field. For a parallel multicanonical sampling method, optimal schemes are found empirically for partitioning the space of states into energy bands for Ising and SSI models, methods of concatenation and renormalization of histograms are discussed, and a flatness criterion of histograms is proposed. It is established that there is no phase transition in a model with nearest neighbor interaction on a hexagonal lattice, while the temperature behavior of specific heat exhibits singularity in the same model, in case of LR interaction. A spin quasilattice is found that exhibits a nonzero value of residual entropy.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Neural network potentials with effective charge separation for non-equilibrium dynamics of ionic solids: a ZnO case study

Developing neural network potentials (NNPs) accurate under non-equilibrium dynamics is challenging, as such systems require extensive sampling beyond equilibrium phases. Here we construct high-fidelity NNPs for zinc oxide (ZnO), a polymorphic ionic solid, using density functional theory (DFT) reference data. To efficiently capture transitional configurations, we combine enhanced-sampling molecular dynamics with empirical potentials, data distillation, and pretraining on short-range atomic energies (A-Train), followed by transfer learning with DFT-relabeled datasets. This hierarchical approach improves transferability across polymorphs and stress states. We further introduce effective charge separation, treating long-range Coulombic terms analytically while short-range residual interactions are learned by the NNP. The optimal effective charges fall in the range 0.5–1.0 q e , consistent with dielectric-screened values derived from formal charges but distinct from Bader estimates. Motivated by this observation, we propose a simple data-driven protocol in which effective charges are optimized by comparing DFT reference energies with explicit Coulomb calculations, without additional NNP training. This strategy improves accuracy and transferability in DFT-level predictions of energies, forces, and stress. Together, these results provide a practical charge-selection framework for robust NNP development in ionic solids, enabling reliable simulation of polymorphic phase transformations and non-equilibrium dynamics.

Chemistry↗
DOE OSTI2011

Equation of state of neutron star matter, and the nuclear symmetry energy

The nuclear mean-field potentials obtained in the Hartree-Fock method with different choices of the in-medium nucleon-nucleon (NN) interaction have been used to study the equation of state (EOS) of the neutron star (NS) matter. The EOS of the uniform NS core has been calculated for the npe{mu} composition in the {beta} equilibrium at zero temperature, using version Sly4 of the Skyrme interaction as well as two density-dependent versions of the finite-range M3Y interaction (CDM3Yn and M3Y-Pn), and versions D1S and D1N of the Gogny interaction. Although the considered effective NN interactions were proven to be quite realistic in numerous nuclear structure and/or reaction studies, they give quite different behaviors of the symmetry energy of nuclear matter at supranuclear densities that lead to the soft and stiff scenarios discussed recently in the literature. Different EOS's of the NS core and the EOS of the NS crust given by the compressible liquid drop model have been used as input of the Tolman-Oppenheimer-Volkov equations to study how the nuclear symmetry energy affects the model prediction of different NS properties, like the cooling process as well as the gravitational mass, radius, and moment of inertia.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Spontaneous Gap Opening and Potential Excitonic States in an Ideal Dirac Semimetal Ta 2 Pd 3 Te 5

The opening of an energy gap in the electronic structure generally indicates the presence of interactions. In materials with low carrier density and short screening length, long-range Coulomb interaction favors the spontaneous formation of electron-hole pairs, so called excitons, opening an excitonic gap at the Fermi level. Excitonic materials host unique phenomena associated with pair excitations. However, there is still no generally recognized single-crystal material with excitonic order, which is, therefore, awaited in condensed matter physics. Here, we show that excitonic states may exist in the quasi-one-dimensional material Ta 2 Pd 3 Te 5 , which has an almost ideal Dirac-like band structure, with the Dirac point located exactly at the Fermi level. We find that an energy gap appears at 350 K, and it grows with decreasing temperature. The spontaneous gap opening is absent in a similar material Ta 2 Ni 3 Te 5 . Intriguingly, the gap is destroyed by the potassium deposition on the crystal, likely due to extra-doped carriers. Furthermore, we observe a pair of in-gap flat bands, which is an analog of the impurity states in a superconducting gap. All these observations can be properly explained by an excitonic order, providing Ta 2 Pd 3 Te 5 as a new and promising candidate realizing excitonic states. Published by the American Physical Society 2024

Zhang, Peng (ORCID:0000000225634670)↗
DOE OSTI2019

Assessing Electronic Structure Methods for Long-Range Three-Body Dispersion Interactions: Analysis and Calculations on Well-Separated Metal Atom Trimers

Three-body dispersion interactions are much weaker than their two-body counterpart. However, their importance grows quickly as the number of interacting monomers rises. To explore the numerical performance of correlation methods for long-range three-body dispersion, we performed calculations on eight very simple dispersion-dominated model metal trimers: Na 3 , Mg 3 , Zn 3 , Cd 3 , Hg 3 , Cu 3 , Ag 3 , and Au 3 . One encouraging aspect is that relatively small basis sets of augmented triple-ζ size appear to be adequate for three-body dispersion in the long-range. Coupled cluster calculations were performed at high levels to assess MP3, CCSD, CCSD(T), empirical density functional theory dispersion (D3), and the many-body dispersion (MBD) approach. We found that the accuracy of CCSD(T) was generally significantly lower than for two-body interactions, with errors sometimes reaching 20% in the investigated systems, while CCSD and particularly MP3 were generally more erratic. MBD is found to perform better than D3 at large distances, whereas the opposite is true at shorter distances. When computing reference numbers for three-body dispersion, care should be taken to appropriately represent the effect of the connected triple excitations, which are significant in most cases and incompletely approximated by CCSD(T).

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

Communication: Polymer entanglement dynamics: Role of attractive interactions

The coupled dynamics of entangled polymers, which span broad time and length scales, govern their unique viscoelastic properties. To follow chain mobility by numerical simulations from the intermediate Rouse and reptation regimes to the late time diffusive regime, highly coarse grained models with purely repulsive interactions between monomers are widely used since they are computationally the most efficient. In this paper, using large scale molecular dynamics simulations, the effect of including the attractive interaction between monomers on the dynamics of entangled polymer melts is explored for the first time over a wide temperature range. Attractive interactions have little effect on the local packing for all temperatures T and on the chain mobility for T higher than about twice the glass transition T g . Finally, these results, across a broad range of molecular weight, show that to study the dynamics of entangled polymer melts, the interactions can be treated as pure repulsive, confirming a posteriori the validity of previous studies and opening the way to new large scale numerical simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Optomechanic interactions in phoxonic cavities

Phoxonic crystals are periodic structures exhibiting simultaneous phononic and photonic band gaps, thus allowing the confinement of both excitations in the same cavity. The phonon-photon interaction can be enhanced due to the overlap of both waves in the cavity. In this paper, we discuss some of our recent theoretical works on the strength of the optomechanic coupling, based on both photoelastic and moving interfaces mechanisms, in different (2D, slabs, strips) phoxonic crystals cavities. The cases of two-dimensional infinite and slab structures will enable us to mention the important role of the symmetry and degeneracy of the modes, as well as the role of the materials whose photoelastic constants can be wavelength dependent. Depending on the phonon-photon pair, the photoelastic and moving interface mechanisms can contribute in phase or out-of-phase. Then, the main part of the paper will be devoted to the optomechanic interaction in a corrugated nanobeam waveguide exhibiting dual phononic/photonic band gaps. Such structures can provide photonic modes with very high quality factor, high frequency phononic modes of a few GHz inside a gap and optomechanical coupling rate reaching a few MHz.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Anisotropic quantum Hall states in the presence of interactions with fourfold rotational symmetry

We study the effects of anisotropic interactions in the quantum Hall effect in the presence of a fourfold discrete rotational (C 4 ) symmetry. Employing the density matrix renormalization group technique on an infinite cylinder geometry (iDMRG), we calculate the anisotropy response of the Laughlin state at ν = 1/3 and the composite-Fermi liquid (CFL) state at ν = 1/2. We find that the anisotropy transferred from the interaction potential to the ν = 1/3 state is stronger when compared with the complementary case of an anisotropic band. Further, the strength of anisotropy reduces as the interaction is made shorter ranged. Quite surprisingly, at ν = 1/2, the deformation in the CF Fermi surface changes sign as the interaction range is reduced. Our results imply that the short-distance and long-distance parts of the interaction potential have opposite effects on the CFL state in the presence of C 4 -symmetric anisotropy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2011

Validity of the scattering-length approximation in strongly interacting Fermi systems

We investigate the energy spectrum of systems of two, three, and four spin-(1/2) fermions with short range attractive interactions both exactly and within the scattering length approximation. The formation of molecular bound states and the ferromagnetic transition of the excited scattering state are examined systematically as a function of the two-body scattering length. Identification of the upper branch (scattering states) is discussed and a general approach valid for systems with many particles is given. We show that an adiabatic ferromagnetic transition occurs, but at a critical transition point k{sub F}a much higher than predicted from previous calculations, almost all of which use the scattering length approximation. In the four-particle system the discrepancy is a factor of 2. The exact critical interaction strength calculated in the four-particle system is consistent with that reported by experiment. To make comparisons with the adiabatic transition, we study the quench dynamics of the pairing instability using the eigenstate wave functions.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Active microrheology and dynamic phases for pattern-forming systems with competing interactions

We consider the driven dynamics of a probe particle moving through an assembly of particles with competing long-range repulsive and short-range attractive interactions, which form crystal, stripe, labyrinth, and bubble states as the ratio of attraction to repulsion is varied. We show that the probe particle exhibits a depinning-like threshold from an elastic regime, where the probe particle is trapped by interactions with the other particles, to a plastic flow regime, where the probe particle can break bonds in the surrounding medium. For a fixed particle density, the depinning threshold and sliding velocity of the probe particle vary nonmonotonically as the attraction term is increased. A velocity minimum appears near the crystal to stripe crossover, and there is a significant increase in the depinning threshold in the bubble regime when the probe particle is strongly confined inside the bubbles. For fixed attractive interaction but increasing particle density, the behavior is also nonmonotonic, and there are jumps and drops in the velocity and depinning threshold corresponding to points at which the system transitions between different structures. There are also several distinct flow states that can be characterized by the amount of plastic deformation induced by the probe particle in the surrounding medium. Each flow state generates a different amount of effective drag on the probe particle, and there can be jumps in the velocity-force curve at transitions between the states. In conclusion, we also find that when oriented stripes are present, the probe particle can move along the stripe in an edge transport state that has a finite Hall angle.

36 MATERIALS SCIENCE↗
DOE OSTI2014

A recipe for free-energy functionals of polarizable molecular fluids

Classical density-functional theory is the most direct approach to equilibrium structures and free energies of inhomogeneous liquids, but requires the construction of an approximate free-energy functional for each liquid of interest. We present a general recipe for constructing functionals for small-molecular liquids based only on bulk experimental properties and ab initio calculations of a single solvent molecule. This recipe combines the exact free energy of the non-interacting system with fundamental measure theory for the repulsive contribution and a weighted density functional for the short-ranged attractive interactions. We add to these ingredients a weighted polarization functional for the long-range correlations in both the rotational and molecular-polarizability contributions to the dielectric response. We also perform molecular dynamics calculations for the free energy of cavity formation and the high-field dielectric response, and show that our free-energy functional adequately describes these properties (which are key for accurate solvation calculations) for all three solvents in our study: water, chloroform, and carbon tetrachloride.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗