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At least 703 records · Page 39

Spatial locality of electronic correlations in LiFeAs

In this work, we address the question of the degree of spatial nonlocality of the self-energy in the iron-based superconductors, a subject which is receiving considerable attention. Using LiFeAs as a prototypical example, we extract the self-energy from angular-resolved photoemission spectroscopy data. We use two distinct electronic structure references: density functional theory in the local density approximation and linearized quasiparticle self-consistent GW (LQSGW). We find that with the LQSGW reference, spatially local dynamical correlations provide a consistent description of the experimental data, and account for some surprising aspects of the data such as the substantial out-of-plane dispersion of the electron Fermi surface having dominant xz/yz character. Hence, correlations effects can be separated into static nonlocal contributions well described by LQSGW and dynamical local contributions. Hall effect and resistivity data are shown to be consistent with this description.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Emulating 2D Materials with Magnons

Spin waves (magnons) in two-dimensional (2D) materials have received increasing interest due to their unique states and potential for tunability. However, many interesting features of these systems, including Dirac points and topological states, occur at high frequencies, where experimental probes are limited. Here, we study a crystal formed by patterning a hexagonal array of holes in a perpendicularly magnetized thin film. Through simulation, we find that the magnonic band structure imitates that of graphene, but additionally has some kagomelike character and includes a few flat bands. Surprisingly, its nature can be understood using a nine-band tight-binding Hamiltonian. This clear analogy to 2D materials enables band-gap engineering in 2D, topological magnons along 1D phase boundaries, and spectrally isolated modes at 0D point defects. Interestingly, the 1D phase boundaries allow access to the valley degree of freedom through a magnonic analog of the quantum valley Hall insulator. These approaches can be extended to other magnonic systems, but are potentially more general due to the simplicity of the model, which resembles existing results from electron, phonon, photon, and cold-atom systems. This finding brings the physics of spin waves in 2D materials to more experimentally accessible scales, augments it, and outlines a few principles for controlling magnonic states.

Ferrimagnets↗

Realization and Calibration of Continuously Parameterized Two-Qubit Gates on a Trapped-Ion Quantum Processor

Continuously parameterized two-qubit gates are a key feature of state-of-the-art trapped-ion quantum processors, as they have favorable error scalings and show distinct improvements in circuit performance over more restricted maximally entangling gatesets. In this work, we provide a comprehensive and pedagogical discussion on how to practically implement these continuously parameterized Mølmer–Sørensen gates on the Quantum Scientific Computing Open User Testbed, a low-level trapped-ion processor. To generate the arbitrary entangling angles, θ, we simply scale the amplitude of light used to generate the entanglement. However, doing so requires careful consideration of amplifier saturation as well as the variable light shifts that result. As such, we describe a method to calibrate and cancel the dominant fourth-order effects, followed by a dynamic virtual phase advance during the gate to cancel any residual light shifts, and find a linear scaling between θ and the residual light shift. Once we have considered and calibrated these effects, we demonstrate performance improvement with decreasing θ. Finally, we describe nuances of hardware control to transform the XX-type interaction of the arbitrary-angle Mølmer–Sørensen gate into a phase-agnostic and crosstalk-mitigating ZZ interaction.

Yale, Christopher Gordon [Sandia National Laborato↗

Multivariate Regression of Pyrotechnic Igniter Output

Multivariate multiple regression models are applied to simplified pyrotechnic igniters for the first time to understand how changes in manufactured parameters can affect the output gas dynamic response and the timing of ignition events. The statistical modeling technique is applied to demonstrate quantification of the effects of a set of independent variables measured in the as-fabricated igniters on a set of responses experimentally measured from the functioned igniters. Two independent process variables were intentionally varied following a full factorial experimental design while several other independent variables varied within their normal manufacturing variability range. The four igniter performance responses consisted of the timing of sequential events during igniter function and visual gas dynamic output in the form of shock wave strength observed with high-speed schlieren imaging. Linear regression models built using the measurements throughout the manufacturing processes and the output variance provide insight into the critical device parameters that dominate performance

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

Stability analysis of a one-dimensional multiphysics model of a molten salt fast reactor

Reactor designs with a fast neutron spectrum have recently moved into the research focus for possible Generation IV reactor concepts - a representative of which is the molten salt fast reactor (MSFR). In order to assess the safety and reliability of this reactor concept, it is necessary to obtain knowledge of the system behaviour. An important part of this research concerns the dynamical stability of the MSFR. Research regarding the MSFR stability so far has either been using linearized models for stability criteria or only been examining certain transients at fixed parameter values. This work delivers a comprehensive stability analysis for a non-linearized MSFR model, and a wide range of values for all relevant parameters. For this purpose, a one-dimensional MSFR model was set up, taking neutron kinetics and thermal hydraulics in the form of a system of differential equations into account. The stability of this model was investigated by means of the numerical tool MATCONT, which was used to monitor the evolution of a so-called fixed-point solution, here referring to the steady state at operating conditions of the system, while system parameters got varied. The MATCONT analyses showed no loss of stability for any of the considered parameter variations and no solutions that might co-exist in parallel with the steady-state fixed-point solution. Therefore these results indicate a stable fixed point to which all solution transients converge, making the considered MSFR model insusceptible to deviations from the equilibrium. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Initial exploration of a novel transient arrest system involving fuel heating

A preliminary analysis on a novel accident response system to diminish the severity of super- critical transients was conducted. The novel accident response system, called the instant shock arrest system, involves using electricity to heat the nuclear fuel at the onset of a large accidental reactivity insertion. This system is specifically designed for reactors with metallic fuel, such that the fuel is capable of conducting electricity, and being resistively heated. A reactor dynamics model of the advanced test reactor was created using the point kinetics equations and a linear reactivity feedback model to simulate how the system would effect the maximum fuel temperatures experienced during the transient. Transients with the instant shock arrest system were compared to those without it. It was found that the instant shock arrest system initially heated the fuel more than the unaffected transient but the negative reactivity inserted from such heating was enough to lower the maximum fuel temperature experienced during the transient. After simulating six different accident scenarios with reactivity insertions ranging from 0.5 to 1.3 dollar, it was found that an optimal system response could reduce peak fuel temperatures during the transient by 3.5% to 5%. Furthermore, discussion was given on how the optimal system response could be obtained using relatively simple numerical optimization algorithms due to the smoothness of the optimization problem. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

RE-INTEGRATE EMT Simulation Tool: Input Data Processing Layer for Bulk Power System

This paper introduces an advanced input data processing layer for EMT simulations of large-scale bulk power systems. The paper proposes two versions of the RE-INTEGRATE EMT simulation tool, RE-INTEGRATE Gen-0 and RE-INTEGRATE Gen-1, which are developed to enhance simulation generalizability, scalability, and accuracy. The framework leverages a generic class design for components to incorporate linear equations, which are generated by discretizing the Differential-Algebraic Equations (DAEs) that represent the dynamics of the components. In addition, the framework employs a parsing algorithm that parses a power system’s raw and dyr files to generate a connectivity graph which is then traversed to form the overall system’s dynamics. The proposed input data processing layer is used to simulate the IEEE 39-bus test system. The obtained results demonstrate the framework’s capability to achieve simulation scalability and accuracy. Further, the results indicate that EMT simulations performed using the proposed automations can effectively handle complex grid configurations.

Mishra, Rahul [ORNL] (ORCID:0000000328205932)↗

Time-series forecasting using manifold learning, radial basis function interpolation, and geometric harmonics

We address a three-tier numerical framework based on nonlinear manifold learning for the forecasting of high-dimensional time series, relaxing the “curse of dimensionality” related to the training phase of surrogate/machine learning models. At the first step, we embed the high-dimensional time series into a reduced low-dimensional space using nonlinear manifold learning (local linear embedding and parsimonious diffusion maps). Then, we construct reduced-order surrogate models on the manifold (here, for our illustrations, we used multivariate autoregressive and Gaussian process regression models) to forecast the embedded dynamics. Finally, we solve the pre-image problem, thus lifting the embedded time series back to the original high-dimensional space using radial basis function interpolation and geometric harmonics. The proposed numerical data-driven scheme can also be applied as a reduced-order model procedure for the numerical solution/propagation of the (transient) dynamics of partial differential equations (PDEs). In conclusion, we assess the performance of the proposed scheme via three different families of problems: (a) the forecasting of synthetic time series generated by three simplistic linear and weakly nonlinear stochastic models resembling electroencephalography signals, (b) the prediction/propagation of the solution profiles of a linear parabolic PDE and the Brusselator model (a set of two nonlinear parabolic PDEs), and (c) the forecasting of a real-world data set containing daily time series of ten key foreign exchange rates spanning the time period 3 September 2001–29 October 2020.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Numerical simulation of compressible fluid-dynamics in the chamber of inertial fusion energy systems

Here, this paper aims to establish new and innovative modeling capabilities for analyzing chambers in Inertial Fusion Energy (IFE) systems. IFE is emerging as a promising method to achieve fusion power production, but several challenges must be overcome to develop an IFE pilot plant or deploy commercial IFE systems. These challenges are both theoretical and technical, encompassing a deeper understanding of the underlying physical phenomena and the development of new technologies and materials. One of the needs is to develop mathematical models to describe IFE systems and numerical tools to simulate them. This paper contributes to this endeavor by presenting a new OpenFOAM solver for IFE systems, focusing on gas dynamics in their chambers. The analysis and development of chamber designs will play a significant role in the transition from single-shot experiments to high-repetition rates, as there is a need to protect the chamber walls from the intense radiation fields produced by fusion reactions. A promising design option, normally referred to as thick wall chamber design, consists in using lithium or molten salt jet arrays within the chamber. A critical phenomenon is the venting of high-pressure gases from the center to the external part of the chamber, passing through the blanket array. This process involves the propagation and attenuation of strong pressure waves, requiring suitable modeling approaches for compressible fluid-dynamics. The solver proposed in this work implements a multi-material hydrodynamics model tailored to accurately describe the non-linear propagation of pressure waves while avoiding numerical oscillation issues typical of high-velocity compressible simulation. This solver is verified against numerical test cases, validated against experimental data, and applied to the analysis of the High-Yield Lithium-Injection Fusion-Energy (HYLIFE-I) concept. The relevance of this paper is threefold. Firstly, it contributes to developing and testing modeling approaches for compressible fluid-dynamics phenomena, with specific focus on the new and unexplored topic of IFE thick-liquid-wall blanket modeling. Secondly, it marks one of the first applications of the OpenFOAM library in the research field of IFE systems. Finally, the investigated problem is of practical interest for IFE developers, as it provides useful indications about relevant phenomena in pressure wave propagation in the chamber of these systems.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Temperature and composition dependent screw dislocation mobility in austenitic stainless steels from large-scale molecular dynamics

Abstract Extensive molecular dynamics simulations are performed to determine screw dislocation mobility in austenitic Fe 0.7 Ni x Cr 0.3-x stainless steels as a function of temperature ranging from 100 to 1300 K, resolved shear stress from 30 to 140 MPa, and Ni composition from 0.0 to 30.0 at%. These mobility data are fitted to a linear mobility law with a nonzero stress offset, referred to as the threshold stress. We find that both the linear drag coefficient and the threshold stress increase with Ni composition. The drag coefficient increases with temperature, whereas the threshold stress decreases with temperature. Based on these calculations, we determine fitting functions for the linear solute drag coefficient as a function of temperature and composition. The mobility laws determined in this study may serve to inform dislocation dynamics simulations pertinent to dislocation network evolution at elevated temperatures for a wide composition range of austenitic stainless steels.

Chu, Kevin (ORCID:000000031929710X)↗

Analysis of the elliptic integrable non-linear system in IOTA using tracking of a single electron

Integrable nonlinear lattices that can be realized in practical accelerators are of great interest, as they offer the potential to support high-intensity beams via Landau damping of collective instabilities. One such system, based on an elliptic potential, has been extensively studied at the IOTA storage ring at Fermilab. The analysis of strongly nonlinear dynamics with multi-particle bunches is challenging due to the rapid decoherence of kicked beams. IOTA has the capability to track single electrons using linear multi-anode photomultiplier tubes for simultaneously measuring transverse coordinates and arrival times of synchrotron-radiation pulses. This technology enables the full reconstruction of turn-by-turn positions and momenta in all three planes for a single particle. Using this apparatus, we measured the dependence of small-amplitude tunes on the strength of the nonlinear magnet, as well as tunes dependence on oscillations amplitudes.

Romanov, A. [Fermilab]↗

Analysis of the Elliptic Integrable Non-Linear System in IOTA Using Tracking of a Single Electron

Integrable nonlinear lattices that can be realized in practical accelerators are of great interest, as they offer the potential to support high-intensity beams via Landau damping of collective instabilities. One such system, based on an elliptic potential, has been extensively studied at the IOTA storage ring at Fermilab. The analysis of strongly nonlinear dynamics with multi-particle bunches is challenging due to the rapid decoherence of kicked beams. IOTA has the capability to track single electrons using linear multi-anode photomultiplier tubes for simultaneously measuring transverse coordinates and arrival times of synchrotron-radiation pulses. This technology enables the full reconstruction of turn-by-turn positions and momenta in all three planes for a single particle. Using this apparatus, we measured the dependence of small-amplitude tunes on the strength of the nonlinear magnet, as well as tunes dependence on oscillations amplitudes.

Romanov, Aleksandr Leonidovich [Fermilab] (ORCID:0↗

Hydroesterification of Polycyclooctene to Access Linear Ethylene Ethyl Acrylate Copolymers as a Step Toward Polyolefin Functionalization

To advance a strategy of polymer-to-polymer upcycling of waste polyolefin by dehydrogenation then functionalization, we report successful hydroesterification of polycyclooctene (PCOE), an analogue for partially unsaturated polyethylene. Here, we convert PCOE to a linear analog for poly(ethylene-co-ethyl acrylate) (EEA) across a range of ethyl acrylate incorporations (0 to 18 mol % of ethylene units). The ester incorporation was well controlled by reaction time, and the remaining C=C bonds were subsequently hydrogenated. Here, the bulky ethyl acrylate groups did not incorporate into orthorhombic PE crystals, decreasing the crystallinity, crystallite size, and melting temperature with increasing functionalization. Additionally, hydroesterification tuned the dynamic mechanical properties, decreasing both the glass transition temperature and the storage modulus in the rubbery regime with greater functionalization. The linear EEA analogs reported here achieve remarkable extensibility (strain > 4000%) and high toughness, comparable to commercial random and branched EEA. Ultimately, we demonstrate successful conversion of an analogue to dehydrogenated PE to a linear EEA with favorable mechanical properties.

36 MATERIALS SCIENCE↗

Photo‐Induced Charge State Dynamics of the Neutral and Negatively Charged Silicon Vacancy Centers in Room‐Temperature Diamond

Abstract The silicon vacancy (SiV) center in diamond is drawing much attention due to its optical and spin properties, attractive for quantum information processing and sensing. Comparatively little is known, however, about the dynamics governing SiV charge state interconversion mainly due to challenges associated with generating, stabilizing, and characterizing all possible charge states, particularly at room temperature. Here, multi‐color confocal microscopy and density functional theory are used to examine photo‐induced SiV recombination — from neutral, to single‐, to double‐negatively charged — over a broad spectral window in chemical‐vapor‐deposition (CVD) diamond under ambient conditions. For the SiV 0 to SiV ‐ transition, a linear growth of the photo‐recombination rate with laser power at all observed wavelengths is found, a hallmark of single photon dynamics. Laser excitation of SiV ‒ , on the other hand, yields only fractional recombination into SiV 2‒ , a finding that is interpreted in terms of a photo‐activated electron tunneling process from proximal nitrogen atoms.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Stochastic exciton-scattering theory of optical line shapes: Renormalized many-body contributions

Spectral line shapes provide a window into the local environment coupled to a quantum transition in the condensed phase. In this paper, we build upon a stochastic model to account for non-stationary background processes produced by broad-band pulsed laser stimulation, as distinguished from those for stationary phonon bath. In particular, we consider the contribution of pair-fluctuations arising from the full bosonic many-body Hamiltonian within a mean-field approximation, treating the coupling to the system as a stochastic noise term. Herein, using the Itô transformation, we consider two limiting cases for our model, which lead to a connection between the observed spectral fluctuations and the spectral density of the environment. In the first case, we consider a Brownian environment and show that this produces spectral dynamics that relax to form dressed excitonic states and recover an Anderson–Kubo-like form for the spectral correlations. In the second case, we assume that the spectrum is Anderson–Kubo like and invert to determine the corresponding background. Using the Jensen inequality, we obtain an upper limit for the spectral density for the background. The results presented here provide the technical tools for applying the stochastic model to a broad range of problems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Shaping Dynamical Casimir Photons

Temporal modulation of the quantum vacuum through fast motion of a neutral body or fast changes of its optical properties is known to promote virtual into real photons, the so-called dynamical Casimir effect. Empowering modulation protocols with spatial control could enable the shaping of spectral, spatial, spin, and entanglement properties of the emitted photon pairs. Space–time quantum metasurfaces have been proposed as a platform to realize this physics via modulation of their optical properties. Here, we report the mechanical analog of this phenomenon by considering systems in which the lattice structure undergoes modulation in space and in time. We develop a microscopic theory that applies both to moving mirrors with a modulated surface profile and atomic array meta-mirrors with perturbed lattice configuration. Spatiotemporal modulation enables motion-induced generation of co- and cross-polarized photon pairs that feature frequency-linear momentum entanglement as well as vortex photon pairs featuring frequency-angular momentum entanglement. The proposed space–time dynamical Casimir effect can be interpreted as induced dynamical asymmetry in the quantum vacuum.

74 ATOMIC AND MOLECULAR PHYSICS↗

Dynamic inflow and unsteady aerodynamics models for modal and stability analyses in OpenFAST

This work presents two aerodynamic models that are used to perform modal and stability analyses of wind turbines. Including aerodynamic effects in stability analyses is important to capture aerodynamic inertia, stiffness, and damping. The two models consist of a dynamic inflow model based on Øye’s model and an unsteady aerodynamics model based on a simplified Beddoes-Leishman dynamic stall model. Both models are written in a continuous-time state-space form, which is the form needed to perform linearizations within OpenFAST. In this article, we present the new models, perform some simple verifications against HAWC2 results, and then perform stability analyses. We investigate the contribution of the aerodynamic effects on the turbine modes, particularly the flapwise modes, which are the most affected. Because of the development presented in this work, Campbell diagrams accounting for dynamic stall and dynamic wake effects were generated for the first time using OpenFAST.

17 WIND ENERGY↗