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At least 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Symmetry-Breaking and Self-Sorting in Block Copolymer-Based Multicomponent Nanocomposites

Co-assembly of inorganic nanoparticles (NPs) and nanostructured polymer matrix represents an intricate interplay of enthalpic or entropic forces. Particle size largely affects the phase behavior of the nanocomposite. Theoretical studies indicate that new morphologies would emerge when the particles become comparable to the soft matrix's size, but this has rarely been supported experimentally. By designing a multicomponent blend composed of NPs, block copolymer-based supramolecules, and small molecules, a 3-D ordered lattice beyond the native BCP's morphology was recently reported when the particle is larger than the microdomain of BCP. The blend can accommodate various formulation variables. In this work, when the particle size equals the microdomain size, a symmetry-broken phase appears in a narrow range of particle sizes and compositions, which we named the "train track" structure. In this phase, the NPs aligned into a 3-D hexagonal lattice and packed asymmetrically along the c axis, making the projection of the ac and the bc plane resemble train tracks. Computational studies show that the broken symmetry reduces the polymer chain deformation and stabilizes the metastable hexagonally perforated lamellar morphology. Given the mobility of the multicomponent blend, the system shows a self-sorting behavior: segregating into two macroscopic phases with different nanostructures based on only a few nanometers NP size differences. Smaller NPs form "train track" morphology, while larger NPs form a "simple hexagon" structure, where the NPs take a symmetric hexagonal arrangement. Detailed structural evolution and simulation studies confirm the systematic-wide cooperativity across different components, indicating the strong self-regulation of the multicomponent system.

"train track" morphology↗
DOE OSTI2024

Hydrogen Bonding Analysis of Structural Transition-Induced Symmetry Breaking and Spin Splitting in a Hybrid Perovskite Employing a Synergistic Diffraction-DFT Approach

Two-dimensional (2D) hybrid organic–inorganic perovskites (HOIPs) offer an outstanding opportunity for spin-related technologies owing in part to their tunable structural symmetry breaking and distortions driven by organic–inorganic hydrogen (H) bonds. However, understanding how H-bonds tailor inorganic symmetry and distortions and therefore enhance spin splitting for more effective spin manipulation remains imprecise due to challenges in measuring H atom positions using X-ray diffraction. Here, we report a thermally induced structural transition (at ~209 K) for a 2D HOIP, (2-BrPEA) 2 PbI 4 [2-BrPEA = 2-(2-bromophenyl)ethylammonium], which induces inversion asymmetry and a strong spin splitting (ΔE > 30 meV). While X-ray diffraction generally establishes heavy atom coordinates, we utilize neutron diffraction for accurate H atom position determination, demonstrating that the structural transition-induced rearrangement of H-bonds with distinct bond strengths asymmetrically shifts associated iodine atom positions. Further, consequences of this shift include an increased structural asymmetry, an enhanced difference between adjacent interoctahedra distortions (i.e., Pb–I–Pb bond angles), and therefore significant spin splitting. We further show that H-only density-functional theory (DFT) relaxation of the X-ray structure shifts H atoms to positions that are consistent with the neutron experimental data, validating a convenient pathway to more generally improve upon HOIP H-bonding analyses derived from quicker/less-expensive X-ray data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Disentangling the confounding spectroscopy of C 1 molecules: Without symmetry as a guide, everything is allowed

The spectra of C 1 molecules are confounding in that each of the fundamental vibrational modes transform as the same irreducible representation (A) and hence each band consists of a seemingly random distribution of a-, b-, and c-type transitions. This is in contrast to higher symmetry molecules for which band types are readily deduced by simple symmetry rules. Herein, we present a method to simulate the convoluted rotational contours in the gas-phase spectra of C 1 molecules by combining existing ab initio calculations with Colin Western’s PGOPHER rotational contour program. Specifically, ab initio calculations in the NWC HEM suite of programs were employed to predict the components of the dipole moment derivatives along the principal axes of the moments of inertia. This information was then input into PGOPHER to model the fundamental band contours as a sum of a-, b-, and c-type transitions. This method was applied to simulate the rotational contour spectra of a series of representative C 1 molecules which were then compared against both ab initio stick spectra and experimentally measured broadband IR spectra from the Pacific Northwest National Laboratory infrared gas-phase database. In addition to providing further insight beyond what is revealed in a typical stick spectrum, the simulated contours showed good agreement with the measured spectra.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Impact of symmetry breaking and spin-orbit coupling on the band gap of halide perovskites

Halide perovskite (HP) materials have recently emerged as a class of semiconductors with immense promise for various optoelectronic applications, ranging from solar cells to light-emitting diodes. One of the unique attributes of HPs is their tunable band gaps with different factors governing their value. Furthermore, the first factor is related to relativistic corrections [“mass-Darwin,” connected to the ns 2 lone pairs, and spin-orbit coupling (SOC)] that induce an orbital shift or degeneracy splitting, resulting in a band-gap reduction. The second factor involves the structural configuration: in HPs the local symmetry of each Wyckoff position tends to be broken, inducing an opening of the band gap. Based on high-throughput density functional theory calculations, this paper systematically studies a possible self-cancelation on the band-gap correction for HPs when the polymorphous configuration—structural effects—and the SOC—electronic effects—are included. Our results indicate that the nature of interplay between SOC and symmetry breaking (SB) is that they are independent decoupling effects to describe the band-gap magnitude in halide perovskites. As a result of that, we observe a transitivity of the band-gap description; i.e., if we know the band gap of halide perovskites without SB and SOC, we can independently add the effects of band-gap reduction due to SOC and band-gap opening due to SB, regardless of the order in which these effects are considered.

14 SOLAR ENERGY↗
DOE OSTI2020

Impact of dynamical chiral symmetry breaking and dynamical diquark correlations on proton generalized parton distributions

We calculate the leading-twist, helicity-independent generalized parton distributions (GPDs) of the proton, at finite skewness, in the Nambu–Jona-Lasinio (NJL) model of quantum chomodynamics (QCD). The NJL model reproduces low-energy characteristics of QCD, including dynamical chiral symmetry breaking (DCSB). The proton bound-state amplitude is solved for using the Faddeev equation in a quark-diquark approximation, including both dynamical scalar and axial vector diquarks. GPDs are calculated using a dressed non-local correlator, consistent with DCSB, which is obtained by solving a Bethe-Salpeter equation. The model and approximations used observe Lorentz covariance, and as a consequence the GPDs obey polynomiality sum rules. Extractions of electromagnetic and gravitational form factors are performed. We find a D-term of -1.08 when the non-local correlator is properly dressed, and 0.85 when the bare correlator is used instead, suggesting that within this framework proton stability requires the constituent quarks to be dressed consistently with DCSB. In conclusion, we also find that the anomalous gravitomagnetic moment vanishes, as required by Poincare symmetry.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

New insights into backbending in the symmetry-adapted shell-model framework

Here we provide insights into the backbending phenomenon within the symmetry-adapted framework which naturally describes the intrinsic deformation of atomic nuclei. For 20 Ne, the canonical example of backbending in light nuclei, the ab initio symmetry-adapted no-core shell model shows that while the energy spectrum replicates the backbending from experimental energies under the rotor-model assumption, there is no change in the intrinsic deformation or intrinsic spin of the yrast band around the backbend. For the traditional example of 48 Cr, computed in the valence shell with empirical interactions, we confirm a high-spin nucleus that is effectively near-spherical, in agreement with previous models. However, we find that this spherical distribution results, on average, from an almost equal mixing of deformed prolate shapes with deformed oblate shapes. Microscopic calculations confirm the importance of spin alignment and configuration mixing, but surprisingly unveil no anomalous increase in moment of inertia. Furthermore, this finding opens the path toward further understanding the rotational behavior and moment of inertia of medium-mass nuclei.

20 ≤ A ≤ 38↗
DOE OSTI2024

Density dependence of the symmetry energy in the post–PREX-CREX era

The recently published CREX results suggest a rather peculiar picture for the density dependence of the symmetry energy. Whereas PREX favors a large neutron skin thickness in 208 Pb, thereby suggesting a stiff equation of state, CREX suggests instead a much softer equation of state. Here, this discrepancy has caused a large spur in the theoretical community, since no model has been able to simultaneously reproduce within 1σ the PREX and CREX results. Motivated by a novel correlation between a CREX observable and a combination of bulk symmetry energy parameters, we calibrate three new covariant energy density functionals that reproduce binding energies and charge radii of spherical nuclei—and also accommodate the constraints imposed by PREX and CREX. Given that these models suggest a stiff equation of state at high densities, predictions for neutron star properties are also discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Deformations, relaxation, and broken symmetries in liquids, solids, and glasses: A unified topological field theory

Here, we combine hydrodynamic and field theoretic methods to develop a general theory of phonons as Goldstone bosons in crystals, glasses, and liquids based on nonaffine displacements and the consequent Goldstone phase relaxation. We relate the conservation, or lack thereof, of specific higher-form currents with properties of the underlying deformation field—nonaffinity—which dictates how molecules move under an applied stress or deformation. In particular, the single-valuedness of the deformation field is associated with conservation of higher-form charges that count the number of topological defects. Our formalism predicts, from first principles, the presence of propagating shear waves above a critical wave vector in liquids, thus giving a formal derivation of the phenomenon in terms of fundamental symmetries. The same picture provides also a theoretical explanation of the corresponding “positive sound dispersion” phenomenon for longitudinal sound. Importantly, accordingly to our theory, the main collective relaxation timescale of a liquid or a glass (known as the α relaxation for the latter) is given by the phase relaxation time, which is not necessarily related to the Maxwell time. Finally, we build a nonequilibrium effective action using the in-in formalism defined on the Schwinger-Keldysh contour, that further supports the emerging picture. In summary, our work suggests that the fundamental difference between solids, fluids, and glasses has to be identified with the associated generalized higher-form global symmetries and their topological structure, and that the Burgers vector for the displacement fields serves as a suitable topological order parameter distinguishing the solid (ordered) phase and the amorphous ones (fluids, glasses).

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Lifetime of Almost Strong Edge-Mode Operators in One-Dimensional, Interacting, Symmetry Protected Topological Phases

Almost strong edge-mode operators arising at the boundaries of certain interacting one-dimensional symmetry protected topological phases with Z 2 symmetry have infinite temperature lifetimes that are nonperturbatively long in the integrability breaking terms, making them promising as bits for quantum information processing. We extract the lifetime of these edge-mode operators for small system sizes as well as in the thermodynamic limit. For the latter, a Lanczos scheme is employed to map the operator dynamics to a one-dimensional tight-binding model of a single particle in Krylov space. We suggest this model to be that of a spatially inhomogeneous Su-Schrieffer-Heeger model with a hopping amplitude that increases away from the boundary, and a dimerization that decreases away from the boundary. We associate this dimerized or staggered structure with the existence of the almost strong mode. Thus, the short time dynamics of the almost strong mode is that of the edge mode of the Su-Schrieffer-Heeger model, while the long time dynamics involves decay due to tunneling out of that mode, followed by chaotic operator spreading. Furthermore, we show that competing scattering processes can lead to interference effects that can significantly enhance the lifetime.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Bicircular Light Floquet Engineering of Magnetic Symmetry and Topology and Its Application to the Dirac Semimetal Cd 3 As 2

Here, we show that bicircular light (BCL) is a versatile way to control magnetic symmetries and topology in materials. The electric field of BCL, which is a superposition of two circularly polarized light waves with frequencies that are integer multiples of each other, traces out a rose pattern in the polarization plane that can be chosen to break selective symmetries, including spatial inversion. Using a realistic low-energy model, we theoretically demonstrate that the three-dimensional Dirac semimetal Cd 3 As 2 is a promising platform for BCL Floquet engineering. Without strain, BCL irradiation induces a transition to a noncentrosymmetric magnetic Weyl semimetal phase with tunable energy separation between the Weyl nodes. In the presence of strain, we predict the emergence of a magnetic topological crystalline insulator with exotic unpinned surface Dirac states that are protected by a combination of twofold rotation and time reversal (2') and can be controlled by light.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Ablating Pellets for Areal Density Symmetry Control in Indirectly Driven Inertial Confinement Fusion Target Designs

Asymmetry of the compressed fusion fuel configuration, as characterized by a variation in areal density, in inertial confinement fusion (ICF) implosions is a known performance limitation. While ignition has been achieved on the National Ignition Facility (NIF), implosion symmetry was not perfect, and subsequent experiments that have extended fusion performance still struggle with symmetry control and would, in principle, perform much better if the areal density uniformity of the fuel was improved by eliminating thin regions in the DT (Deuterium-Tritium) fuel that develop by the time of peak compression. In indirect drive (IDD), altering the time-dependent laser cone fraction and cross-beam energy transfer are the usual tactics for controlling implosion asymmetry in IDD target designs, but it may be that those tools have been pushed to their limits. In this Letter, we present a new tactic for controlling the implosion using satellite ablating pellets to manipulate the time-dependent x-ray field around an ICF capsule. In theory and in simulations the action of these pellets is quite effective at reducing the swing of x-ray drive from waist hot to pole hot, thus achieving a more one-dimensional fuel configuration at peak compression. Simulations show that a factor of ∼2 in yield performance can be obtained via this technique, when applied to past record implosions on the NIF. As a result, some speculative alternate uses of the proposed target concept are also mentioned in the conclusion of this Letter.

Implosion symmetry↗
DOE OSTI2024

Color symmetry and confinement as an underlying superconformal structure in holographic QCD

Dedicated to the memory of our colleague, Harald Fritzsch, who, together with Murray Gell-Mann, introduced the color quantum number as the exact symmetry responsible for the strong interaction, thus establishing quantum chromodynamics (QCD) as a fundamental non-Abelian gauge theory. A basic understanding of hadron properties, however, such as confinement and the emergence of a mass scale, from first principles QCD has remained elusive: Hadronic characteristics are not explicit properties of the QCD Lagrangian and perturbative QCD, so successful in the large transverse momentum domain, is not applicable at large distances. In this article, we shall examine how this daunting obstacle is overcome in holographic QCD with the introduction of a superconformal symmetry in anti de Sitter (AdS) space which is responsible for confinement and the introduction of a mass scale within the superconformal group. When mapped to light-front coordinates in physical spacetime, this approach incorporates supersymmetric relations between the Regge trajectories of meson, baryon and tetraquark states which can be visualized in terms of specific SU(3) C color representations of quarks. Finally, we will also briefly discuss here the implications of holographic models for QCD color transparency in view of the present experimental interest.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Evaluating Symmetry in 3-dimensional Simulation Data

The increasing use of three-dimensional simulations has led to an increased need for effective verification and validation, or V&V. Unfortunately, the high computational cost associated with three-dimensional simulations makes many standard V&V techniques cost-prohibitive. Given these circumstances, we must pay close attention to V&V metrics that can be evaluated using only a single simulation. One of the simplest of these metrics is the evaluation of physical symmetries. This report details a method of computing the deviation from symmetry in a three-dimensional dataset with an arbitrarily distributed mesh. Examples are presented for spherical and axisymmetric systems using the Paraview post-processing analysis workflow.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Density dependence of the symmetry energy in the post–PREX-CREX era

The recently published CREX results suggest a rather peculiar picture for the density dependence of the symmetry energy. Whereas PREX favors a large neutron skin thickness in 208 Pb, thereby suggesting a stiff equation of state, CREX suggests instead a much softer equation of state. This discrepancy has caused a large spur in the theoretical community, since no model has been able to simultaneously reproduce within 1σ the PREX and CREX results. Motivated by a novel correlation between a CREX observable and a combination of bulk symmetry energy parameters, we calibrate three new covariant energy density functionals that reproduce binding energies and charge radii of spherical nuclei—and also accommodate the constraints imposed by PREX and CREX. Given that these models suggest a stiff equation of state at high densities, predictions for neutron star properties are also discussed.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

The Symmetry Energy: Current Status of Ab Initio Predictions vs. Empirical Constraints

Infinite nuclear matter is a suitable laboratory to learn about nuclear forces in many-body systems. In particular, modern theoretical predictions of neutron-rich matter are timely because of recent and planned experiments aimed at constraining the equation of state of isospin-asymmetric matter. For these reasons, we have taken a broad look at the equation of state of neutron-rich matter and the closely related symmetry energy, which is the focal point of this article. Its density dependence is of paramount importance for a number of nuclear and astrophysical systems, ranging from neutron skins to the structure of neutron stars. We review and discuss ab initio predictions in relation to recent empirical constraints. We emphasize and demonstrate that free-space nucleon–nucleon data pose stringent constraints on the density dependence of the neutron matter equation of state, which essentially determines the slope of the symmetry energy at saturation.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
NASA NTRS1965

Remarks on symmetry principles

Application of approximate quasi-static symmetry to large class of subjects and connection of symmetries to bootstraps - high energy interactions

SYMMETRY↗