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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 289 records · Page 16
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

On the meaning of Berry force for unrestricted systems treated with mean-field electronic structure

We show that the Berry force as computed by an approximate, mean-field electronic structure can be meaningful if properly interpreted. In particular, for a model Hamiltonian representing a molecular system with an even number of electrons interacting via a two-body (Hubbard) interaction and a spin–orbit coupling, we show that a meaningful nonzero Berry force emerges whenever there is spin unrestriction—even though the Hamiltonian is real-valued and formally the on-diagonal single-surface Berry force must be zero. Moreover, if properly applied, this mean-field Berry force yields roughly the correct asymptotic motion for scattering through an avoided crossing. That being said, within the context of a ground-state calculation, several nuances do arise as far interpreting the Berry force correctly, and as a practical matter, the Berry force diverges near the Coulson–Fischer point (which can lead to numerical instabilities). Here, we do not address magnetic fields here.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Modified Einstein and Navier–Stokes Equations

The appearance of inertial rest mass-energy is associated with the kinematic slowing-down of time and with the vortex state of the elementary massive space with zero integral of its kinetic and potential energies. An analog of the Einstein equation is found for moving densities of a non-empty metric space in the concept of the Einstein–Infeld material field. The vector consequences of this tensor equation for a metric medium of overlapping elementary carriers of continuous mass-energies allow us to modify the Navier–Stokes equation under inertial motion of the matter of the nonlocal field in the nonrelativistic limit. The nonlocality of massenergy generates kinematic accelerations of feedback to Newtonian acceleration, which impedes asymptotic divergence of energy fluxes. Stabilization of inertial media by dynamic Bernoulli pressure corresponds to nonlocal self-organization of Einstein–Infeld non-empty space and invalidates Newtonian localization of masses in empty space.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Self-compression of laser pulses in a discrete medium

Using the discrete nonlinear Schrödinger equation, we study the laser radiation self-action dynamics in a nanostructured waveguide system. It is shown that for a laser pulse energy exceeding the critical value, the nonlinear evolution of the wave field markedly differs from the corresponding process in a continuous medium. While the pulse propagates in a discrete medium, its length decreases to values comparable to the scale of the structure and the velocity decreases to zero. The system parameters are determined at which the wave field after the laser pulse termination begins to propagate in the opposite direction in a compressed form. The process of slowing down and stopping the pulse is accompanied by strong radiation losses, so that about a third of the energy of the initial field distribution remains in the final compressed state. (paper)

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Dynamical Correlations and Order in Magic-Angle Twisted Bilayer Graphene

The interplay of dynamical correlations and electronic ordering is pivotal in shaping phase diagrams of correlated quantum materials. In magic-angle twisted bilayer graphene, transport, thermodynamic, and spectroscopic experiments pinpoint a competition between distinct low-energy states with and without electronic order, as well as between localized and delocalized charge carriers. In this study, we utilize dynamical mean-field theory on the topological heavy fermion model of twisted bilayer graphene to investigate the emergence of electronic correlations and long-range order in the absence of strain. We contrast moment formation, Kondo screening, and ordering on a temperature basis and explain the nature of emergent correlated states based on three central phenomena: (i) the formation of local spin and valley isospin moments around 100 K, (ii) the ordering of the local isospin moments around 10 K preempting Kondo screening, and (iii) a cascadic redistribution of charge between localized and delocalized electronic states upon doping. At integer fillings, we find that low-energy spectral weight is depleted in the symmetric phase, while we find insulating states with gaps enhanced by exchange coupling in the zero-strain ordered phases. Doping away from integer filling results in distinct metallic states: a “bad metal” above the ordering temperature, where scattering off the disordered local moments suppresses electronic coherence, and a “good metal” in the ordered states with coherence of quasiparticles facilitated by isospin order. This finding reveals coherence from order as the microscopic mechanism behind the Pomeranchuk effect observed experimentally by Rozen [] and by Saito []. Upon doping, there is a periodic charge reshuffling between localized and delocalized electronic orbitals leading to cascades of doping-induced Lifshitz transitions, local spectral weight redistributions, and periodic variations of the electronic compressibility ranging from nearly incompressible to negative. Our findings highlight the essential role of charge transfer, hybridization, and ordering in shaping the electronic excitations and thermodynamic properties in twisted bilayer graphene and provide a unified understanding of the most puzzling aspects of scanning tunneling spectroscopy, transport, and compressibility experiments. Published by the American Physical Society 2024

Physics↗
DOE OSTI2021

Spin-liquid behavior of the three-dimensional magnetic system Ba 3 NiIr 2 O 9 with S = 1

The quantum spin liquid (QSL) is an exotic phase of magnetic materials where the spins continue to fluctuate without any symmetry breaking down to zero temperature. Among the handful reports of QSL with spin S ≥ 1, examples with magnetic ions on a three-dimensional (3D) magnetic lattice are extremely rare since both larger spin and higher dimension tend to suppress quantum fluctuations. In this work, we offer a new strategy to achieve 3D QSL with high spin by utilizing two types of transition metal ions; both are magnetically active but located at crystallographically inequivalent positions. Furthermore, we design a 3D magnetic system Ba 3 NiIr 2 O 9 consisting of interconnected corner-shared NiO 6 octahedra and face-shared Ir 2 O 9 dimer, both having triangular arrangements in a-b plane. X-ray absorption spectroscopy measurements confirm the presence of Ni 2+ (S = 1). Furthermore, our detailed thermodynamic and magnetic measurements reveal that this compound is a realization of gapless QSL state down to at least 100 mK. Ab initio calculations find a strong magnetic exchange between Ir and Ni sublattices and in-plane antiferromagnetic coupling between the dimers, resulting in dynamically fluctuating magnetic moments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Floquet Chern insulators of light

Achieving topologically-protected robust transport in optical systems has recently been of great interest. Most studied topological photonic structures can be understood by solving the eigenvalue problem of Maxwell’s equations for static linear systems. Here, we extend topological phases into dynamically driven systems and achieve a Floquet Chern insulator of light in nonlinear photonic crystals (PhCs). Specifically, we start by presenting the Floquet eigenvalue problem in driven two-dimensional PhCs. We then define topological invariant associated with Floquet bands, and show that topological band gaps with non-zero Chern number can be opened by breaking time-reversal symmetry through the driving field. Finally, we numerically demonstrate the existence of chiral edge states at the interfaces between a Floquet Chern insulator and normal insulators, where the transport is non-reciprocal and uni-directional. Our work paves the way to further exploring topological phases in driven optical systems and their optoelectronic applications.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Calculating adsorption isotherms using the two-phase thermodynamic method and molecular dynamics simulations

We describe the calculation of adsorption isotherms from molecular dynamics simulations based on the two-phase thermodynamic (2PT) model. The 2PT model developed for bulk fluid phases treats the gas-like components as hard spheres (HSs), which correctly recovers the limiting behaviors of unconfined fluids. We showed that this treatment, however, does not always lead to the correct zero-loading behavior in strongly confining systems. For methane adsorption into zeolite MFI, the HS reference state underestimates entropy by up to 20% at low loadings and leads to an order-of-magnitude increase in the adsorption onset pressure. To fix these issues, we propose the use of ideal adsorbed gas (IAG) as the gas reference model, the properties of which can be computed using the Widom insertion method on an empty adsorbent. We further describe three routes to compute adsorption isotherms from the Helmholtz free energy at different loadings. Comparing against established Monte Carlo (MC) methods, we found that the adsorption isotherms obtained using the IAG reference state agrees to within 40%, which corresponds to deviations of <5% in adsorption free energy. The isotherms calculated using the HS reference state underestimate the adsorption uptake at low to medium loadings in strongly confining systems, but its accuracy improves at higher loadings and as the pore size increases relative to the sorbate diameter. The methods described here provide an alternative approach for computing adsorption isotherms when MC simulations in an open ensemble are undesirable and enable a direct comparison of computed adsorption thermodynamics with experiments.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Lattice B -field correlators for heavy quarks

We analyze the color-magnetic (or “ B ”) field two-point function that encodes the finite-mass correction to the heavy-quark momentum-diffusion coefficient. The simulations are done on fine isotropic lattices in the quenched approximation at 1.5 T c , using a range of gradient flow times for noise suppression and operator renormalization. The continuum extrapolation is performed at fixed flow time followed by a second extrapolation to zero flow time. Perturbative calculations to next-to-leading order of this correlation function, matching gradient-flowed correlators to MS ¯ , are used to resolve nontrivial renormalization issues. We perform a spectral reconstruction based on perturbative model fits to estimate the coefficient κ B of the finite-mass correction to the heavy-quark momentum-diffusion coefficient. The approach we present here yields high-precision data for the correlator with all renormalization issues incorporated at next-to-leading order and is also applicable for actions with dynamical fermions. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

QCD Equilibrium and Dynamical Properties from Holographic Black Holes

By using gravity/gauge correspondence, we employ an Einstein-Maxwell-Dilaton model to compute the equilibrium and out-of-equilibrium properties of a hot and baryon rich strongly coupled quark-gluon plasma. The family of 5-dimensional holographic black holes, which are constrained to mimic the lattice QCD equation of state at zero density, is used to investigate the temperature and baryon chemical potential dependence of the equation of state. We also obtained the baryon charge conductivity, and the bulk and shear viscosities with a particular focus on the behavior of these observables on top of the critical end point and the line of first order phase transition predicted by the model.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2019

Theoretical prediction of a highly responsive material: Spin fluctuations and superconductivity in FeNiB 2 system

By analyzing the Fe-Ni-B compositional diagram, we predict an energetically and dynamically stable FeNiB 2 compound. This system belongs to the class of highly responsive state of materials, as it is very sensitive to the external perturbations. This state is also characterized by a high level of spin fluctuations, which strongly influence possible magnetic long- and short-range orders. Furthermore, we demonstrate that these antiferromagnetically dominating fluctuations could lead to the appearance of spin mediated superconductivity. The obtained results suggest a promising avenue for the search of strong spin fluctuation systems and related superconductors. Spin fluctuations (SFs) in itinerant electron magnets play an important role in many metallic systems including weak itinerant magnets, heavy fermion compounds, actinides, Invar alloys, and many magnetoresistive materials. SFs also have been identified in high-temperature superconductors and recently discovered Fe-based superconductors with a clear suggestion about their crucial influence on the mechanisms of unconventional superconductivity. In the majority of cases, superconductivity appears near the magnetic quantum critical point, where magnetism has a pure itinerant character with no local moments involved. This is exactly a case when quantum SFs (including spin zero-point motion) are strong and provide a dominating contribution to many observable physical properties. However, as a typical example, in a case of superconductivity, the direct calculations and prediction of critical temperature from first principles are still not possible. In this situation, one can focus on searching for materials with a strong level of SF, leading to the possible development of promising physical properties. In this paper, we will introduce qualitatively the concept of a highly responsive state (HRS) (see Fig. 1). This term is used here to indicate that a physical system is in a state characterized by an order parameter, which is very sensitive to the external perturbations (pressure, magnetic fields, etc.). The HRS is naturally related to closeness to the instability and, as usual in such situations, one can expect that fluctuations are very important.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Phonon-Induced Localization of Excitons in Molecular Crystals from First Principles

The spatial extent of excitons in molecular systems underpins their photophysics and utility for optoelectronic applications. Phonons are reported to lead to both exciton localization and delocalization. However, a microscopic understanding of phonon-induced (de)localization is lacking, in particular, how localized states form, the role of specific vibrations, and the relative importance of quantum and thermal nuclear fluctuations. Here, we present a first-principles study of these phenomena in solid pentacene, a prototypical molecular crystal, capturing the formation of bound excitons, exciton-phonon coupling to all orders, and phonon anharmonicity, using density functional theory, the ab initio GW-Bethe-Salpeter equation approach, finite-difference, and path integral techniques. In this study, we find that for pentacene zero-point nuclear motion causes uniformly strong localization, with thermal motion providing additional localization only for Wannier-Mott-like excitons. Anharmonic effects drive temperature-dependent localization, and, while such effects prevent the emergence of highly delocalized excitons, we explore the conditions under which these might be realized

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Final Report: Nanoscale Dynamical Heterogeneity in Complex Magnetic Materials

A magnetic object can be demagnetized by dropping it on a hard surface, but what does ‘demagnetized’ actually mean? In 1919 Heinrich Barkhausen proved the existence of magnetic domains, which are regions of uniform magnetization that are much larger than atoms but much smaller than a macroscopic object. A material is fully magnetized when domain magnetizations are aligned, while it is demagnetized when the domain magnetizations are randomly oriented and the net magnetization is zero. The heterogeneity of a demagnetized object leads to interesting questions. Magnets are unstable when their poles align, and stable when their poles anti-align, so why is the magnetized state ever stable? What do domains look like? What is the structure of a domain wall? How does the magnetized state transform to the demagnetized state? How do domains appear and disappear? What are the statistical properties of domains and how do these vary as the domain pattern evolves? Some of these questions remain the focus of intense study nearly a century after Barkhausen’s discovery. For example, just a few years ago a new kind of magnetic texture called a skyrmion was discovered. A skyrmion is a magnetic domain that is a nanometer-scale, topologically protected vortex. ‘Topologically protected’ means that skyrmions are hard to destroy and so are stable for extended periods. Skyrmions are characterized by integral quantum numbers and are observed to move with little dissipation and so could store and process information with very low power input. Our research project uses soft x-rays, which offer very high magnetic contrast, to probe magnetic heterogeneity and to measure how it evolves in time under external influences. We will condition a soft x-ray beam so that the wave fronts will be coherent, that is, they will be smooth and well-defined. When coherent soft x-ray beam interacts with a magnetic material, the magnetic heterogeneity is imprinted onto the wave fronts and projected into a diffraction pattern. These patterns will be analyzed to understand the structure, motion, and statistical properties of magnetic textures and their boundaries. Over the period covered by this grant we will study a) the structure, phase behaviors, and motion of skyrmions in various thin film materials, and 2) the statistical properties of Barkhausen cascades, which are a key factor in how magnetization varies.

36 MATERIALS SCIENCE↗
DOE OSTI2019

High-harmonic generation from an epsilon-near-zero material

High-harmonic generation (HHG) is a signature optical phenomenon of strongly driven, nonlinear optical systems. Specifically, the understanding of the HHG process in rare gases has played a key role in the development of attosecond science. Recently, HHG has also been reported in solids, providing novel opportunities such as controlling strong-field and attosecond processes in dense optical media down to the nanoscale. Here, we report HHG from a low-loss, indium-doped cadmium oxide thin film by leveraging the epsilon-near-zero (ENZ) effect, whereby the real part of the material’s permittivity in certain spectral ranges vanishes, as well as the associated large resonant enhancement of the driving laser field. We find that ENZ-assisted harmonics exhibit a pronounced spectral redshift as well as linewidth broadening, resulting from the photo induced electron heating and the consequent time-dependent ENZ wavelength of the material. Furthermore, our results provide a new platform to study strong-field and ultrafast electron dynamics in ENZ materials, reveal new degrees of freedom for spectral and temporal control of HHG, and open up the possibilities of compact solid-state attosecond light sources.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Optical control of integer and fractional Chern insulators

Optical control of topology, particularly in the presence of electron correlations, is an interesting topic with broad scientific and technological impact. Twisted MoTe 2 bilayer (tMoTe 2 ) is a zero-field fractional Chern insulator (FCI), exhibiting the fractionally quantized anomalous Hall effect. As the chirality of the edge states and sign of the Chern number are determined by the underlying ferromagnetic polarization, manipulation of ferromagnetism would realize control of the Chern insulator (CI)/FCI states. Here, in this work, we demonstrate control of ferromagnetic polarization, and thus the CI and FCI states, by circularly polarized optical pumping in tMoTe 2 . At low excitation power, we achieve on-demand preparation of ferromagnetic polarization by optical training, that is, electrically tuning the system from non-ferromagnetic to desirable ferromagnetic states under helicity-selective optical pumping. With increased excitation power, we further realize direct optical switching of ferromagnetic polarization at a temperature far below the Curie temperature. Both optical training and direct switching are most effective near CI and FCI states, which we attribute to a gap-enhanced valley polarization of optically pumped holes. The magnetization can be dynamically switched by modulating the helicity of optical excitation. Spatially resolved measurements further demonstrate optical writing of ferromagnetic, and thus CI (or FCI) domains. Our work realizes precise optical control of a topological quantum many-body system with potential applications in topological spintronics, quantum memories and creation of exotic edge states by programmable patterning of integer and fractionally quantized anomalous Hall domains.

ferromagnetism↗
DOE OSTI2021

Dimerization and spin decoupling in a two-leg Heisenberg ladder with frustrated trimer rungs

We study the antiferromagnetic spin-half Heisenberg ladder in the presence of an additional frustrating rung spin which is motivated and relevant also for the description of real two-dimensional materials such as the two-dimensional trimer magnet Ba 4 Ir 3 O 10 . We study the zero-temperature phase diagram, where we combine numerical and analytical methods into an overall consistent description. All numerical simulations are also accompanied by studies of the dynamical spin structure factor obtained via the density matrix renormalization group. Overall, we find in the regime of strong rung coupling a gapped dimerized phase related to competing symmetry sectors in Hilbert space that ultimately results in frustration-driven spin-Peierls transition. In the weak rung-coupling regime, the system is uniform, yet shows a gapped spinon continuum together with a sharp coherent low-energy branch which renders the system critical overall. In either case, the additional rung spin quickly get sidelined and nearly decouple in the regime when their bare coupling to the ladder is weakened

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Elementary dispersion analysis of some mimetic discretizations on triangular C-grids

Spurious modes supported by triangular C-grids limit their application for modeling large-scale atmospheric and oceanic flows. Their behavior can be modified within a mimetic approach that generalizes the scalar product underlying the triangular C-grid discretization. The mimetic approach provides a discrete continuity equation which operates on an averaged combination of normal edge velocities instead of normal edge velocities proper. An elementary analysis of the wave dispersion of the new discretization for Poincaré, Rossby and Kelvin waves shows that, although spurious Poincaré modes are preserved, their frequency tends to zero in the limit of small wavenumbers, which removes the divergence noise in this limit. However, the frequencies of spurious and physical modes become close on shorter scales indicating that spurious modes can be excited unless high-frequency short-scale motions are effectively filtered in numerical codes. We argue that filtering by viscous dissipation is more efficient in the mimetic approach than in the standard C-grid discretization. Lumping of mass matrices appearing with the velocity time derivative in the mimetic discretization only slightly reduces the accuracy of the wave dispersion and can be used in practice. Thus, the mimetic approach cures some difficulties of the traditional triangular C-grid discretization but may still need appropriately tuned viscosity to filter small scales and high frequencies in solutions of full primitive equations when these are excited by nonlinear dynamics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2019

Non-local non-linear sigma models

We study non-local non-linear sigma models in arbitrary dimension, focusing on the scale invariant limit in which the scalar fields naturally have scaling dimension zero, so that the free propagator is logarithmic. The classical action is a bi-local integral of the square of the arc length between points on the target manifold. One-loop divergences can be canceled by introducing an additional bi-local term in the action, proportional to the target space laplacian of the square of the arc length. The metric renormalization that one encounters in the two-derivative non-linear sigma model is absent in the non-local case. In our analysis, the target space manifold is assumed to be smooth and Archimedean; however, the base space may be either Archimedean or ultrametric. We comment on the relation to higher derivative non-linear sigma models and speculate on a possible application to the dynamics of M2-branes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Imidazole-graphyne: a new 2D carbon nitride with a direct bandgap and strong IR refraction

Six-membered rings are common building blocks of many carbon structures. Recent studies have shown that penta-graphene composed of five-membered carbon rings have properties very different from that of graphene. This has motivated the search for new carbon structures. Among this is cp-graphyne, composed of carbon pentagons and bridged by acetylenic linkers. However, the bandgap of cp-graphyne, like that of graphene, is zero, making it unsuitable for applications in electronics. Herein, we show that a new two-dimensional (2D) carbon nitride structure formed by assembling the five-membered imidazole molecules with acetylenic linker can overcome this limitation. Named ID-GY, this new material not only has a direct band gap of 1.10 eV, but it is dynamically and mechanically stable and can withstand temperatures up to 1200 K. In addition, due to its porous and anisotropic geometry, the Young's modulus of ID-GY along the diagonal direction is lower than that of most 2D materials reported previously. Equally important, ID-GY exhibits strong refraction near infrared (IR) and has potential for applications in nanoelectronics and optical devices. These results, based on density functional theory, can stimulate experimental studies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗