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DOE OSTI2025

Interference Control of Fano Resonances and Dynamical Imaging of an Electron Wave Packet

The Fano line shape, arising from the interference of pathways for the excitation of discrete and continuum states, plays a fundamental role in many branches of physics, chemistry, and materials science. Exciting the resonance with a high harmonic provides naturally a phase delay between the pathways leading to a complex asymmetry parameter. We demonstrate that its amplitude and phase can be controlled on the femtosecond and attosecond time scales, respectively. With our high-energy-resolution (10-meV) experiment, we dynamically image a resonance-enhanced electron wave packet during its temporal evolution, extracting both the amplitude and the phase. Calculations reproduce our experimental results. Our approach constitutes a method for measuring the photoionization delays of a resonance and enables the reconstruction of the electron wave packet in the time domain. This concept of an interference-controlled Fano line shape is a step toward attosecond quantum optics with potential ramifications into nanoscience and next-generation optical materials.

Han, Meng [ETH Zürich (Switzerland); Kansas State ↗

DOE OSTI2023

Status and future plans for C 3 R&D

C 3 is an opportunity to realize an e + e - collider for the study of the Higgs boson at √s = 250 GeV, with a well defined upgrade path to 550 GeV while staying on the same short facility footprint. C 3 is based on a fundamentally new approach to normal conducting linear accelerators that achieves both high gradient and high efficiency at relatively low cost. Given the advanced state of linear collider designs, the key system that requires technical maturation for C 3 is the main linac. This paper presents the staged approach towards a facility to demonstrate C 3 technology with both Direct (source and main linac) and Parallel (beam delivery, damping ring, ancillary component) R&D. The primary goal of the C 3 Demonstration R&D Plan is to reduce technical and cost risk by building and operating the key components of C 3 at an adequate scale. This R&D plan starts with the engineering design, and demonstration of one cryomodule and will culminate in the construction of a 3 cryomodule linac with pre-production prototypes. This R&D program would also demonstrate the linac rf fundamentals including achievable gradient and gradient stability over a full electron bunch train and breakdown rates. It will also investigate beam dynamics including energy spread, wakefields, and emittance growth. This work will be critical to confirm the suitability of the C 3 beam parameters for the physics reach and detector performance in preparation for a Conceptual Design Report (CDR), as well as for follow-on technology development and industrialization. The C 3 Demonstration R&D Plan will open up significant new scientific and technical opportunities based on development of high-gradient and high-efficiency accelerator technology. It will push this technology to operate both at the GeV scale and mature the technology to be reliable and provide high-brightness electron beams. The timeline for progressing with C 3 technology development will be governed by practical limitations on both the technical progress and resource availability. It consists of four stages: Stage 0) Ongoing fundamental R&D on structure prototypes, damping and vibrations. Stage 1) Advancing the engineering maturity of the design and developing start-to-end simulations including space-charge and wakefield effects. This stage will include testing of strucutres operating at cryogenic temperatures. Beam tests would be performed with high beam current to test full beam loading. Stage 2) Production and testing of the first cryomodule at cryogenic temperatures. This would provide sufficient experimental data to compile a CDR and it is anticipated for Stage 2 to last 3 years and to culminate with the transport of photo-electrons through the first cryomodule. Stage 3) Updates to the engineering design of the cryomodules, production of the second and third cryomodule and their installation. Lower charge and lower emittance beams will be used to investigate emittance growth. The successful full demonstration of the 3 cryomodules to deliver up to a 3 GeV beam and achieve the C 3 five gradient will allow a comprehensive and robust evaluation of the technical design of C 3 as well as mitigate technical, schedule, and cost risks required to proceed with a Technical Design Report (TDR).

radiation hardened magnets↗

DOE OSTI2023

Perspectives on relativistic electron–positron pair plasma experiments of astrophysical relevance using high-power lasers

The study of relativistic electron–positron pair plasmas is both of fundamental physics interest and important to understand the processes that shape the magnetic field dynamics, particle acceleration, and radiation emission in high-energy astrophysical environments. Although it is highly desirable to study relativistic pair plasmas in the laboratory, their generation and control constitutes a critical challenge. Significant experimental and theoretical progress has been made over recent years to explore the use of intense lasers to produce dense relativistic pair plasma in the laboratory and study the basic collective plasma processes associated with these systems. Important challenges remain in terms of improving the number of pairs, system size, and control over the charge neutrality required to establish laboratory platforms that can expand our understanding of relativistic pair plasma and help validate underlying models in conditions relevant to high-energy astrophysical phenomena. Furthermore, we highlight recent progress in this field, discuss the main challenges, and the exciting prospects for studying relativistic pair plasmas and astrophysics relevant instabilities in the laboratory in the near future.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2023

Machine learning the spectral function of a hole in a quantum antiferromagnet

Understanding charge motion in a background of interacting quantum spins is a fundamental problem in quantum many-body physics. The most extensively studied model for this problem is the so-called t-t'-t''-J model, where the determination of the parameter t' in the context of cuprate superconductors is challenging. Here we present a theoretical study of the spectral functions of a mobile hole in the t-t'-t''-J model using two machine-learning techniques: K-nearest neighbor regression (KNN) and a feed-forward neural network (FFNN). We employ the self-consistent Born approximation to generate a dataset of about 1.3 x 10 5 spectral functions. Here we show that, for the forward problem, both methods allow for the accurate and efficient prediction of spectral functions, allowing, e.g., rapid searches through parameter space. Furthermore, we find that for the inverse problem (inferring Hamiltonian parameters from spectra), the FFNN can, but the KNN cannot, accurately predict the model parameters using merely the density of states. Our results suggest that it may be possible to use deep-learning methods to predict materials parameters from experimentally measured spectral functions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Single-Shot Readout and Weak Measurement of a Tin-Vacancy Qubit in Diamond

The negatively charged tin-vacancy center in diamond (SnV − ) is an emerging platform for building the next generation of long-distance quantum networks. This is due to the SnV − ’s favorable optical and spin properties including bright emission, insensitivity to electronic noise, and long spin coherence times at temperatures above 1 K. Here, we demonstrate measurement of a single SnV − electronic spin with a single-shot readout fidelity of 87.4%, which can be further improved to 98.5% by conditioning on multiple readouts. In the process, we develop understanding of the relationship between strain, magnetic field, spin readout, and microwave spin control. We show that high-fidelity readout is compatible with rapid microwave spin control, demonstrating a favorable parameter regime for use of the SnV − center as a high-quality spin-photon interface. Finally, we use weak quantum measurement to study measurement-induced dephasing; this illuminates the fundamental interplay between measurement and decoherence in quantum mechanics, and provides a universal method to characterize the efficiency of color-center spin readout. Taken together, these results overcome an important hurdle in the development of the SnV − -based quantum technologies and, in the process, develop techniques and understanding broadly applicable to the study of solid-state quantum emitters.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2020

Can a transport model predict inverse signatures in Lithium metal batteries without modifying kinetics?

In this study, a one-dimensional transport model is developed and analyzed that predicts the inverse signatures obtained in lithium metal batteries. This simple approach’s ability to predict inverse signatures stems from the competing interplay between moving boundary rates and mass transfer limitations to yield inverse signatures without modifying the kinetics. The numerical scheme used for the present model simulations is presented in detail which has been further used to study the effect of design parameters on the prevalence and strength of inverse signatures. It was found that the proposed model and the analysis is more pertinent to thick symmetric cells, commonly used for in-depth fundamental studies.

model, transport, dendrite, lithium metal battery,↗

DOE OSTI2020

MEP: Mobility Energy Productivity Metric

In response to the need to assess fundamental improvements in mobility as technology provides new modes, methods, and opportunities in urban areas to connect people with goods, services, and employment, a mobility-energy productivity score (MEPS) has been developed. The MEPS fundamentally measures the potential of a multi-modal system to connect a person to a variety of services and activities that define a high-quality of life. The MEPS is measured relative to the convenience and energy needed to provide connectivity. Fundamentally derived from accessibility theory, the MEPS advances practice by using readily available travel time data (either from web-based APIs or outputs from an urban transportation model) combined with established parameters that reflect the energy intensity of various travel modes, and relative frequency of activity engagement. The construction of the MEPS allows for aggregation and disaggregation to the appropriate spatial, modal, and trip purpose resolution, as analysis needs dictate. The MEPS could be used to compare alternative futures related to technology, infrastructure investment, or policy, providing a much needed tool for planners, researchers, and analysts. In other words, the metric measures how efficiently connected a place is.

Hou, Yi↗

DOE OSTI2020

Permanent Criticality Termination Processes in Disposed DPCs

This report aims at answering what, how, and when spent nuclear fuel (SNF) or dual-purpose canister (DPC) characteristics could be impacted by disposal events and processes, including decay, corrosion, dissolution, and criticality, such that the potential for criticality initiation or continuation in disposed DPCs becomes permanently significantly diminished. This report uses the term "permanent termination of criticality to denote the significant diminishment of criticality potential, not absolute prevention. The occurrence of disposal processes and events is a direct function of disposal time. For fundamental processes (e.g., decay), time is absolute; however, for other processes (e.g., corrosion), time is relative because it is driven by a combination of DPC characteristics (e.g., fuel conditions, basket composition), geologic parameters (e.g., infiltration rate), engineered barrier design, and other processes and events that impact in-package chemistry.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

Mercury’s Chaotic Secular Evolution as a Subdiffusive Process

Abstract Mercury’s orbit can destabilize, generally resulting in a collision with either Venus or the Sun. Chaotic evolution can causeg 1 to decrease to the approximately constant value ofg 5 and create a resonance. Previous work has approximated the variation ing 1 as stochastic diffusion, which leads to a phenomological model that can reproduce the Mercury instability statistics of secular andN-body models on timescales longer than 10 Gyr. Here we show that the diffusive model significantly underpredicts the Mercury instability probability on timescales less than 5 Gyr, the remaining lifespan of the solar system. This is becauseg 1 exhibits larger variations on short timescales than the diffusive model would suggest. To better model the variations on short timescales, we build a new subdiffusive phenomological model forg 1 . Subdiffusion is similar to diffusion but exhibits larger displacements on short timescales and smaller displacements on long timescales. We choose model parameters based on the behavior of theg 1 trajectories in theN-body simulations, leading to a tuned model that can reproduce Mercury instability statistics from 1–40 Gyr. This work motivates fundamental questions in solar system dynamics: why does subdiffusion better approximate the variation ing 1 than standard diffusion? Why is there an upper bound ong 1 , but not a lower bound that would prevent it from reachingg 5 ?

Astronomy & Astrophysics↗

DOE OSTI2021

Determination of Thermal Expansion, Defect Formation Energy, and Defect-Induced Strain of α-U Via ab Initio Molecular Dynamics

Uranium (U) is often alloyed with molybdenum (Mo) or zirconium (Zr) in order to stabilize its high-temperature body-centered cubic phase for use in nuclear reactors. However, in all metallic fuel forms, the α phase of U remains in some fraction. This phase decomposition due to temperature or compositional variance can play an outsized role on fuel performance and microstructural evolution. Relatively little is known about fundamental point defect properties in α -U at non-zero temperatures, from either computational or experimental studies. This work performs the first thorough evaluation of the α phase of U via ab initio molecular dynamics (AIMD). A number of thermophysical properties are calculated as a function of temperature, including equilibrium lattice parameters, thermal expansion, and heat capacity. These results indicate a two-region behavior, with the transition at 400 K. The thermal expansion/contraction in the a / b direction occurs rapidly from 100 up to 400 K, after which a more linear and gradual change in the lattice constant takes place. The volumetric expansion matches experiments quantitatively, but the individual lattice constant expansion only matches experiments qualitatively. Point defect formation energies and induced lattice strains are also determined as a function of temperature, providing insight on defect populations and the fundamentals of irradiation growth in α -U. Interstitials induce significantly more strain than vacancies, and the nature of that strain is highly dependent on the individual lattice directions. The direction of point defect-induced lattice strain is contrary to the irradiation growth behavior of α -U. This work shows that isolated point defects cannot be the primary driving force responsible for the significant irradiation-induced growth of α -U observed experimentally.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Temperature-dependent dynamic fouling on superhydrophobic and slippery nonwetting copper surfaces

Bioinspired, superhydrophobic and slippery liquid infused surfaces that offer nonwetting characteristics have been explored in recent years for fouling mitigation. However, most of the studies are in the context of biofouling or under static immersion at ambient temperature conditions that are not reflective of the dynamic flow environment in practice. This article presents, for the first time, a systematic study of dynamic fouling of superhydrophobic (SHS) and slippery lubricant-infused surfaces (LIS) over a range of flow and temperature conditions. In this work, copper metallic surfaces were textured via electrodeposition or etching and further functionalized to achieve SHS and, additionally, infiltrated with a lubricant to fabricate LIS. The nonwetting surfaces were studied for their fouling behavior in a rotating Couette flow of a supersaturated calcium sulfate solution at different rotational speed and temperature. Fouling mineral mass accumulation on the different surfaces was measured as a function of time over a period of days using inductively coupled plasma mass spectroscopy and the fouled surfaces were investigated using scanning electron microscopy. Both SHS and LIS showed superior anti-scaling performance at all ranges of variables. An analytical Hill-Langmuir model is presented, for the first time, to describe the time evolution of scaling within 20% accuracy over the range of parameters studied. The study is the first to juxtapose two surface texturing methods, electrodeposition and etching, and two nonwetting surface types, SHS and LIS, subject to a common suite of experiments to elucidate fundamental understanding of mineral fouling on nonwetting surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Impact of Rock Wettability and Mineralization on CO 2 Storage Efficiency in Basalt Reservoirs

Basalt formations have emerged as highly promising targets for geological CO 2 storage due to their abundance of reactive silicate minerals that can rapidly convert dissolved CO 2 into stable carbonate minerals. The efficiency of CO 2 trapping in basalts, however, depends not only on their geochemical reactivity but also on reservoir wettability, which governs how CO 2 partitions among structural, residual, solubility, and mineral trapping mechanisms. However, wettability and mineral kinetics have largely been examined separately, wettability for plume migration and kinetics in terms of mineralization, leaving their coupled impact unquantified. Here, we systematically integrate th ese processes in a reservoir-scale reactive transport model to quantify the impact of three distinct wettability conditions (water-wet, mixed-wet, and CO 2 -wet) on plume migration, mineral precipitation, pore-scale blockage, and long-term immobilization. Results show that under ideal conditions (no mineralization), water-wet systems exhibited plume aspect ratios up to 28% higher than CO 2 -wet systems and promoted at least 60% greater residual trapping. When mineralization was incorporated, mineral trapping accounted for 57%, 53%, and 46% of the total immobilized CO 2 in water-wet, mixed-wet, and CO 2 -wet systems, respectively. Dissolved CO 2 contributed 43-46%, while residual trapping remained below 5%, and mobile CO 2 was substantially reduced due to mineralization, demonstrating that as the system becomes more water-wet, CO 2 is more effectively converted into stable carbonate minerals, although extensive mineral precipitation may lead to pore clogging. A global Sobol-Morris sensitivity analysis further reveals that the kinetic parameters of reactive minerals are the most influential factor, followed by wettability, while salinity has only a minor influence. Furthermore, these findings highlight that wettability is not merely a flow property but a fundamental control on CO 2 mineralization in basalts, with direct implications for site selection for storage projects.

Basalts↗

DOE OSTI2024

Skyrmion lattice formation and destruction mechanisms probed with TR-SANS

Magnetic skyrmions are topologically protected, nanoscale whirls of the spin configuration that tend to form hexagonally ordered arrays. As a topologically non-trivial structure, the nucleation and annihilation of the skyrmion, as well as the interaction between skyrmions, varies from conventional magnetic systems. Recent works have suggested that the ordering kinetics in these materials occur over millisecond or longer timescales, which is unusually slow for magnetic dynamics. The current work investigates the skyrmion ordering kinetics, particularly during lattice formation and destruction, using time-resolved small angle neutron scattering (TR-SANS). Evaluating the time-resolved structure and intensity of the neutron diffraction pattern reveals the evolving real-space structure of the skyrmion lattice and the timeframe of the formation. Measurements were performed on three prototypical skyrmion materials: MnSi, (Fe,Co)Si, and Cu 2 OSeO 3 . To probe lattice formation and destruction kinetics, the systems were prepared in the stable skyrmion state, and then a square-wave magnetic field modulation was applied. The measurements show that the skyrmions quickly form ordered domains, with a significant distribution in lattice parameters, which then converge to the final structure; the results confirm the slow kinetics, with formation times between 10 ms and 99 ms. Comparisons are made between the measured formation times and the fundamental material properties, suggesting the ordering temperature, saturation magnetization and magnetocrystalline anisotropy may be driving the timeframes. Micromagnetic simulations were also performed and support a scaling of the kinetics with sample volume, a behavior which is caused by the reconciling of misaligned domains.

Liyanage, W. L. N. C.↗

DOE OSTI2021

Tailoring magnetization reversal of a single-domain bar nanomagnet via its end geometry

Nanoscale single-domain bar magnets are building blocks for a variety of fundamental and applied mesoscopic magnetic systems, such as artificial spin ices, magnetic shape-morphing microbots, and magnetic majority logic gates. The magnetization reversal switching field of the bar nanomagnets is a crucial parameter that determines the physical properties and functionalities of their constituted artificial systems. Previous methods on tuning the magnetization reversal switching field of a bar nanomagnet usually relied on modifying its aspect ratio, such as its length, width, and/or thickness. Here, we show that the switching field of a bar nanomagnet saturates when extending its length beyond a certain value, preventing further tailoring of the magnetization reversal via aspect ratios. We showcase a highly tunable switching field of a bar nanomagnet by tailoring its end geometry without altering its size. This provides an easy method to control the magnetization reversal of a single-domain bar nanomagnet. It would enable new research and/or applications, such as designing artificial spin ices with additional tuning parameters, engineering magnetic microbots with more flexibility, and developing magnetic quantum-dot cellular automata systems for low power computing.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Pit rim decomposition into multiple quantum dots on surfaces of epitaxial thin films grown on pit-patterned substrates

Here, we report results of dynamical simulations according to an experimentally validated surface morphological evolution model on the formation of regular arrays of quantum dot molecules (QDMs) consisting of 1D arrays of smaller interacting quantum dots (QDs). These QD arrays form along the sides of each pit rim on the surface of a coherently strained thin film epitaxially deposited on a semiconductor substrate, the surface of which consists of a periodic pattern of inverted prismatic pits with rectangular pit openings. We find that this complex QDM pattern results from the decomposition of the pit rim from a “quantum fortress” with four elongated QDs into four 1D arrays of multiple smaller QDs arranged along each side of the pit rim. Systematic parametric analysis indicates that varying the pit opening dimensions and the pit wall inclination directly impacts the number of QDs in the resulting QDM pattern, while varying the pit depth only affects the dimensions of the QDs in the nanostructure pattern. Therefore, the number, arrangement, and sizes of QDs in the resulting pattern of QDMs on the film surface can be engineered precisely by proper tuning of the pit design parameters. Our simulation results are supported by predictions of morphological stability analysis, which explains the pit rim decomposition into multiple QDs as the outcome of a tip-splitting instability and provides a fundamental characterization of the post-instability nanostructure pattern. Our theoretical findings can play a vital role in designing optimal semiconductor surface patterns toward enabling future nanofabrication technologies.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Benchmarking the exponential ansatz for the Holstein model

Polarons are quasiparticles formed as a result of lattice distortions induced by charge carriers. The single-electron Holstein model captures the fundamentals of single polaron physics. We examine the power of the exponential ansatz for the polaron ground-state wavefunction in its coupled cluster, canonical transformation, and (canonically transformed) perturbative variants across the parameter space of the Holstein model. Our benchmark serves to guide future developments of polaron wavefunctions beyond the single-electron Holstein model.

Chemistry↗

DOE OSTI2020

Lifetime renormalization of driven weakly anharmonic superconducting qubits. II. The readout problem

Recent experiments in superconducting qubit systems have shown an unexpectedly strong dependence of the qubit relaxation rate on the readout drive power. This phenomenon limits the maximum measurement strength and thus the achievable readout speed and fidelity. We address this problem here and provide a plausible mechanism for drive-power dependence of relaxation rates. To this end we introduce a two-parameter perturbative expansion in qubit anharmonicity and the drive amplitude through a unitary transformation technique introduced in Part I. This approach naturally reveals number-nonconserving terms in the Josephson potential as a fundamental mechanism through which applied microwave drives can activate additional relaxation mechanisms. Here, we present our results in terms of an effective master equation with renormalized state- and drive-dependent transition frequency and relaxation rates. Comparison of numerical results from this effective master equation to those obtained from a Lindblad master equation which only includes number-conserving terms (i.e., Kerr interactions) shows that number-nonconserving terms can lead to significant drive-power dependence of the relaxation rates. The systematic expansion technique introduced here is of general applicability to obtaining effective master equations for driven-dissipative quantum systems that contain weakly nonlinear degrees of freedom.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Dynamical piezomagnetic effect in time-reversal-invariant Weyl semimetals with axionic charge density waves

Charge density waves (CDWs) in Weyl semimetals (WSMs) have been shown to induce an exotic axionic insulating phase in which the sliding mode (phason) of the CDW acts as a dynamical axion field, giving rise to a large positive magnetoconductance. In this work, we predict that dynamical strain can induce a bulk orbital magnetization in time-reversal (TR)-invariant WSMs that are gapped by a CDW. Here, we term this effect the “dynamical piezomagnetic effect” (DPME). Unlike in J. Gooth et al., the DPME introduced in this work occurs in a bulk-constant (i.e., static and spatially homogeneous in the bulk) CDW, and does not rely on fluctuations, such as a phason. By studying the low-energy effective theory and a minimal tight-binding (TB) model, we find that the DPME originates from an effective valley axion field that couples the electromagnetic gauge field with a strain-induced pseudogauge field. In particular, whereas the piezoelectric effects studied in previous works are characterized by 2D Berry curvature, the DPME represents the first example of a fundamentally 3D strain effect originating from the Chern-Simons 3-form. We further find that the DPME has a discontinuous change at a critical value of the phase of the CDW order parameter. We demonstrate that, when there is a jump in the DPME, the surface of the system undergoes a topological quantum phase transition (TQPT), while the bulk remains gapped. Hence, the DPME provides a bulk signature of the boundary TQPT in a TR-invariant Weyl CDW.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗