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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Insights into distorted lamellar phases with small-angle scattering and machine learning

Lamellar phases are essential in various soft matter systems, with topological defects significantly influencing their mechanical properties. In this report, we present a machine-learning approach for quantitatively analyzing the structure and dynamics of distorted lamellar phases using scattering techniques. By leveraging the mathematical framework of Kolmogorov–Arnold networks, we demonstrate that the conformations of these distorted phases – expressed as superpositions of complex waves – can be reconstructed from small-angle scattering intensities. Through the contour analysis of wave field phase singularities, we obtain the statistics of the spatial distribution of topological defects. Furthermore, we establish that the temporal evolution of these defects can be derived from the time-dependent traveling wave field, informed by the dispersion relation of spectral components. This method opens new avenues for investigating the dynamics of distorted lamellar phases using various dynamic scattering techniques such as neutron spin echo and X-ray photon correlation spectroscopy. These findings enhance our microscopic understanding of how defects influence the physical properties of lamellar materials, with implications for both equilibrium and non-equilibrium states in general lamellar systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Evidence for nitrogen binding to surface defects for topological insulator Bi 2 Se 3

Using scanning tunneling spectroscopy and theoretical simulations we have studied the effects of nitrogen gas exposure on the electronic density of states of Bi 2 Se 3 , a well-studied topological insulator. In carefully controlled measurements, Bi 2 Se 3 crystals were initially cleaved in a helium gas environment and then exposed to a 22 SCFH flow of ultra-high purity N 2 gas. We observe a resulting change in the spectral curves, with the exposure effect saturating after approximately 50 min, ultimately bringing the Dirac point about 50 meV closer to the Fermi level. Furthermore, these results are compared to density functional theory calculations, which support a picture of N 2 molecules physisorbing near Se vacancies. Furthermore, ab initio molecular dynamics simulations aided by a Blue Moon ensemble method reveal the dissociative adsorption of N 2 molecules which then bind strongly to Se vacancies at the surface. In this scenario, the binding of the N atom to a Se vacancy site removes the surface defect state created by the vacancy and changes the position of the Fermi energy with respect to the Dirac point.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Nematic Colloidal Micro‐Robots as Physically Intelligent Systems

Abstract Physically intelligent micro‐robotic systems exploit information embedded in micro‐robots, their colloidal cargo, and their milieu to interact, assemble, and form functional structures. Nonlinear anisotropic fluids such as nematic liquid crystals (NLCs) provide untapped opportunities to embed interactions via their topological defects, complex elastic responses, and ability to dramatically restructure in dynamic settings. Here a four‐armed ferromagnetic micro‐robot is designed and fabricated to embed and dynamically reconfigure information in the nematic director field, generating a suite of physical interactions for cargo manipulation. The micro‐robot shape and surface chemistry are designed to generate a nemato‐elastic energy landscape in the domain that defines multiple modes of emergent, bottom‐up interactions with passive colloids. Micro‐robot rotation expands the ability to sculpt interactions; the energy landscape around a rotating micro‐robot is dynamically reconfigured by complex far‐from‐equilibrium dynamics of the micro‐robot's companion topological defect. These defect dynamics allow transient information to be programmed into the domain and exploited. Robust micro‐robotic manipulation strategies are demonstrated that exploit these diverse modes of nemato‐elastic interaction to achieve cargo docking, transport, release, and assembly of complex reconfigurable structures at multi‐stable sites. Such structures are of great interest to future developments of LC‐based advanced optical device and micro‐manufacturing in anisotropic environments.

Yao, Tianyi↗
DOE OSTI2024

Lieb-Schultz-Mattis anomalies as obstructions to gauging (non-on-site) symmetries

We study ’t Hooft anomalies of global symmetries in 1+1d lattice Hamiltonian systems. We consider anomalies in internal and lattice translation symmetries. We derive a microscopic formula for the “anomaly cocycle” using topological defects implementing twisted boundary conditions. The anomaly takes value in the cohomology group H^3(G,U(1)) × H^2(G,U(1)) H 3 ( G , U ( 1 ) ) × H 2 ( G , U ( 1 ) ) . The first factor captures the anomaly in the internal symmetry group G, and the second factor corresponds to a generalized Lieb-Schultz-Mattis anomaly involving G and lattice translation. We present a systematic procedure to gauge internal symmetries (that may not act on-site) on the lattice. We show that the anomaly cocycle is the obstruction to gauging the internal symmetry while preserving the lattice translation symmetry. As an application, we construct anomaly-free chiral lattice gauge theories. We demonstrate a one-to-one correspondence between (locality-preserving) symmetry operators and topological defects, which is essential for the results we prove. We also discuss the generalization to fermionic theories. Finally, we construct non-invertible lattice translation symmetries by gauging internal symmetries with a Lieb-Schultz-Mattis anomaly.

Physics↗
DOE OSTI2026

Two-dimensional non-equilibrium melting of charged colloids

Thermodynamic two-dimensional melting has been extensively studied in experiments and simulations, and is well predicted by theory. For systems in equilibrium, this transition is well described by the Kosterlitz–Thouless–Halperin–Nelson–Young theory, where melting is directly linked to the unbinding of topological defects. For driven, non-equilibrium melting and other non-equilibrium phase transitions, the picture is less clear. Here, in this work, we study the two-dimensional melting of a crystal of charged colloids. By randomly replacing some charged colloids with magnetic colloids, we can melt our system by rotating a fraction of the particles to create non-equilibrium, hydrodynamic random flows and local stresses. We can also melt it thermally by changing the particle number density. We find that an effective temperature approach cannot explain the results of our driven system. Rather, in both experiments and simulations, we observe that plotting the hexatic order parameter and the hexatic correlation’s exponent versus the density of disclinations and dislocations, respectively, yields universal curves. This implies that in our systems, two-dimensional melting depends directly on the density of topological defects and is independent of whether thermal or non-equilibrium forces generate them.

critical phenomena↗
DOE OSTI2025

Modeling active nematics via the nematic locking principle

Active nematic systems consist of rod-like internally driven subunits that interact with one another to form large-scale coherent flows. They are important examples of far-from-equilibrium fluids, which exhibit a wealth of nonlinear behavior. This includes active turbulence, in which topological defects in the nematic order braid around one another in a chaotic fashion. One of the most studied examples of active nematics consists of a dense two-dimensional layer of microtubules, crosslinked by kinesin molecular motors that inject extensile deformations into the fluid. Though numerous theoretical studies have modeled microtubule-based active nematics, no consensus has emerged on how to fully and quantitatively capture the features of the experimental system. Here, to better understand the theoretical foundations for modeling this system, we propose a fundamental principle we call the nematic locking principle—individual microtubules cannot rotate without all neighboring microtubules also rotating. Physically, this is justified by the high density of the microtubules, their elongated nature, and their corresponding steric interactions. We assert that the nematic locking principle holds throughout the majority of the material, but breaks down in the neighborhood of topological defects and other regions of low density. We derive the most general nematic transport equation consistent with this principle and also derive the most general term that violates it, introducing fracturing into the material. We then examine the standard Beris–Edwards approach, commonly used to model this system, and show that it violates the nematic locking principle throughout the majority of the material due to fracturing. We then propose a modification to the Beris–Edwards model that enforces nematic locking nearly everywhere. This modification shuts off fracturing except in regions where the order parameter (a proxy for density) is reduced. In these regions fracturing is turned on. The resulting simulations in turn show strong nematic locking throughout the bulk of the material, with narrow bands of fracturing, consistent with experimental observation. One additional advantage of enforcing nematic locking is that nontrivial stationary state solutions, common in Beris–Edwards simulations but not seen in experiments, are eliminated.

Mitchell, Kevin A. [Univ. of California, Merced, C↗
NASA NTRS1993

Kurtosis, skewness, and non-Gaussian cosmological density perturbations

Cosmological topological defects as well as some nonstandard inflation models can give rise to non-Gaussian density perturbations. Skewness and kurtosis are the third and fourth moments that measure the deviation of a distribution from a Gaussian. Measurement of these moments for the cosmological density field and for the microwave background temperature anisotropy can provide a test of the Gaussian nature of the primordial fluctuation spectrum. In the case of the density field, the importance of measuring the kurtosis is stressed since it will be preserved through the weakly nonlinear gravitational evolution epoch. Current constraints on skewness and kurtosis of primeval perturbations are obtained from the observed density contrast on small scales and from recent COBE observations of temperature anisotropies on large scales. It is also shown how, in principle, future microwave anisotropy experiments might be able to reveal the initial skewness and kurtosis. It is shown that present data argue that if the initial spectrum is adiabatic, then it is probably Gaussian, but non-Gaussian isocurvature fluctuations are still allowed, and these are what topological defects provide.

Luo, Xiaochun↗
DOE OSTI2023

Obstructions to gapped phases from noninvertible symmetries

Quantum systems in 3+1 dimensions that are invariant under gauging a one-form symmetry enjoy novel noninvertible duality symmetries encoded by topological defects. These symmetries are renormalization group invariants which constrain dynamics. We show that such noninvertible symmetries often forbid a symmetry-preserving vacuum state with a gapped spectrum. In particular, we prove that a self-dual theory with $\mathbb{Z}^{(1)}_N$ one-form symmetry is gapless or spontaneously breaks the self-duality symmetry unless N = k 2 ⁢ℓ where –1 is a quadratic residue modulo . We also extend these results to noninvertible symmetries arising from invariance under more general gauging operations including, e.g., triality symmetries. Along the way, we discover how duality defects in symmetry-protected topological phases have a hidden time-reversal symmetry that organizes their basic properties. These noninvertible symmetries are realized in lattice gauge theories, which serve to illustrate our results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Elucidating correlated defects in metal organic frameworks using theory-guided inelastic neutron scattering spectroscopy

Metal organic frameworks (MOFs) that incorporate metal oxide cluster nodes, exemplified by UiO-66, have been widely studied, especially in terms of their deviations from the ideal, defect-free crystalline structures. Although defects such as missing linkers, missing nodes, and the presence of adventitious synthesis-derived node ligands (such as acetates and formates) have been proposed, their exact structures remain unknown. Previously, it was demonstrated that defects are correlated and span multiple unit cells. The highly specialized techniques used in these studies are not easily applicable to other MOFs. Thus, there is a need to develop new experimental and computational approaches to understand the structure and properties of defects in a wider variety of MOFs. Here, we show how low-frequency phonon modes measured by inelastic neutron scattering (INS) spectroscopy can be combined with density functional theory (DFT) simulations to provide unprecedented insights into the defect structure of UiO-66. We are able to identify and assign peaks in the fingerprint region (<100 cm –1 ) which correspond to phonon modes only present in certain defective topologies. Specifically, this analysis suggests that our sample of UiO-66 consists of predominantly defect-free fcu regions with smaller domains corresponding to a defective bcu topology with 4 and 2 acetate ligands bound to the Zr 6 O 8 nodes. Importantly, the INS/DFT approach provides detailed structural insights (e.g., relative positions and numbers of acetate ligands) that are not accessible with microscopy-based techniques. Furthermore, the quantitative agreement between DFT simulations and the experimental INS spectrum combined with the relative simplicity of sample preparation, suggests that this methodology may become part of the standard and preferred protocol for the characterization of MOFs, and, in particular, for elucidating the structure defects in these materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Active nematic ratchet in asymmetric obstacle arrays

We numerically investigate the effect of an asymmetric periodic obstacle array in a two-dimensional active nematic. We find that activity in conjunction with the asymmetry leads to a ratchet effect or unidirectional flow of the fluid along the asymmetry direction. The directional flow is still present even in the active turbulent phase when the gap between obstacles is sufficiently small. We demonstrate that the dynamics of the topological defects transition from flow mirroring to smectic-like as the gap between obstacles is made smaller, and explain this transition in terms of the pinning of negative winding number defects between obstacles. This also leads to a nonmonotonic ratchet effect magnitude as a function of obstacle size, so that there is an optimal obstacle size for ratcheting at fixed activity.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Enhanced charge density wave coherence in a light-quenched, high-temperature superconductor

Superconductivity and charge density waves (CDWs) are competitive, yet coexisting, orders in cuprate superconductors. To understand their microscopic interdependence, a probe capable of discerning their interaction on its natural length and time scale is necessary. We use ultrafast resonant soft x-ray scattering to track the transient evolution of CDW correlations in YBa 2 Cu 3 O 6+x after the quench of superconductivity by an infrared laser pulse. We observe a nonthermal response of the CDW order characterized by a near doubling of the correlation length within ≈1 picosecond of the superconducting quench. Our results are consistent with a model in which the interaction between superconductivity and CDWs manifests inhomogeneously through disruption of spatial coherence, with superconductivity playing the dominant role in stabilizing CDW topological defects, such as discommensurations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Dimensionality-Induced Change in Topological Order in Multiferroic Oxide Superlattices

We construct ferroelectric (LuFeO 3 ) m /(LuFe 2 O 4 ) superlattices with varying index m to study the effect of confinement on topological defects. We observe a thickness-dependent transition from neutral to charged domain walls and the emergence of fractional vortices. In thin LuFeO 3 layers, the volume fraction of domain walls grows, lowering the symmetry from P6 3 cm to P3c1 before reaching the nonpolar P6 3 /mmc state, analogous to the group-subgroup sequence observed at the high-temperature ferroelectric to paraelectric transition. Our study shows how dimensional confinement stabilizes textures beyond those in bulk ferroelectric systems.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Detection of early-universe gravitational-wave signatures and fundamental physics

Detection of a gravitational-wave signal of non-astrophysical origin would be a landmark discovery, potentially providing a significant clue to some of our most basic, big-picture scientific questions about the Universe. In this white paper, we survey the leading early-Universe mechanisms that may produce a detectable signal—including inflation, phase transitions, topological defects, as well as primordial black holes—and highlight the connections to fundamental physics. We review the complementarity with collider searches for new physics, and multimessenger probes of the large-scale structure of the Universe.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Soliton-Dependent Electronic Transport across Bilayer Graphene Domain Wall

Layer-stacking domain wall in bilayer graphene is one type of topological defects that can greatly affect the electronic properties of bilayer graphene and therefore lead to nontrivial transport behaviors. An outstanding question on the layer stacking domain wall is how the electrons hop between two adjacent stacking domains. Here we report the first experimental observation of electronic transport across bilayer graphene domain walls by combining near-field infrared nanoscopy and scanning voltage microscopy techniques. In this work, we observe markedly different electron transport behaviors across the tensile- and shear-type domain walls. The tensile-type domain wall is highly reflective of low-energy incident electrons, but becomes more transparent when the electron density and the Fermi energy are increased by electrostatic gating. In contrast, the shear-type domain wall is always highly transparent at different gate voltages. Such soliton-dependent electronic transport can open up new routes to engineer novel nanoelectronic devices based on layer-stacking domain walls in bilayer graphene.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Band Energy Dependence of Defect Formation in the Topological Semimetal Cd3As2

Cadmium Arsenide (Cd3As2) is a prototypical Dirac semimetal that manifests topological properties in a 3D bulk material. In defect-free Cd3As2, the Fermi level lies at a minimum in the density of states at the Dirac point, but experimentally it forms with excess electron carriers and an elevated EF, thereby masking the topological features. To computationally study the self-doping of Cd3As2, we combine density functional theory (DFT) calculations for defect formation energies with quasi-particle self-consistent GW (QSGW) electronic structure calculations. We demonstrate an innate dependence of the point defect formation energies on carrier concentrations and use the QSGW calculated density of states to extrapolate formation energies to arbitrary electron concentrations. This approach allows the quantitative modeling of thermodynamic defect equilibria in topological semimetals and is used to predict how Cd3As2 growth conditions affect the position of EF relative to the Dirac point.

CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS↗
DOE OSTI2024

Topological symmetry in quantum field theory

We introduce a definition and framework for internal topological symmetries in quantum field theory, including “noninvertible symmetries” and “categorical symmetries”. We outline a calculus of topological defects which takes advantage of well-developed theorems and techniques in topological field theory. Our discussion focuses on finite symmetries, and we give indications for a generalization to other symmetries. We treat quotients and quotient defects (often called “gauging” and “condensation defects”), finite electromagnetic duality, and duality defects, among other topics. We include an appendix on finite homotopy theories, which are often used to encode finite symmetries and for which computations can be carried out using methods of algebraic topology. Throughout we emphasize exposition and examples over a detailed technical treatment.

Mathematics↗