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At least 1,387 records · Page 77
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Anisotropic structure in a vapor-deposited Pd-based metallic glass

The understanding of the structure of amorphous solids beyond nearest-neighbors has long been sought after. While recent works have demonstrated evidence for medium-range ordering and its importance for the physical properties of glassy systems, few have investigated mesoscopic structural correlations beyond a few nanometers. In this work, combining X-ray nano-diffraction with high-energy X-ray total scattering with a small focus, we have not only found structural anisotropy in a vapor-deposited Pd 77.5 Cu 6 Si 16.5 metallic glass sample which appears to show two distinct and well-defined structures in different directions, but also obtained detailed characterizations of this anisotropic structure in real space. Upon annealing, the sample loses the long-range anisotropy, and at the same time, it appears to densify with a contraction of higher-order coordination shells. In light of recent works, our results may indicate a transition between two structures in the sample with different densities, medium-range ordering, and degrees of anisotropy. We expect these results to be relevant to a larger family of metallic glass systems, where similar discoveries may be made with the use of high-quality, small-focus X-ray beams.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Probing Nanocrystal Optical Properties in the Limit of Single Nanocrystals

The Bawendi lab has been at the forefront of the synthesis and characterization of the fundamental photo-physics of quantum confined systems for the past three decades. During this DoE project, our progress has been enabled by both our expertise in single nanocrystal (NC) photoluminescence (PL) spectroscopy as well as our extensive knowledge of the synthetic optimization of various NC semiconductors - all of this forming an efficient feedback loop between characterization and synthesis. Our research in this project has focused on the development and application of novel single emitter optical tools for the characterization of colloidal quantum dots (CQDs) which are semiconducting NCs with size-tunable quantum confined electronic structure. CQDs have had a significant commercial impact as display technologies. They are also commercially available as fluorescent biological markers. CQDs are being investigated as a potential material for photovoltaic or optical sensing applications and as emerging optical quantum materials. We have focused on the fundamental understanding of the optical properties of NCs through the development of novel spectroscopic methods at the single emitter level, including understanding how synthetic and environmental heterogeneities influence NC properties. A major advance in our research has been the development of novel photon resolved correlation spectroscopies that allow us to extract the physics of photo-excited single NCs with unprecedented time and spectral resolution from the photon stream of individual NCs.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quantification of Dead Lithium on Graphite Anode under Fast Charging Conditions

A series of computational and experimental studies were conducted to understand the onset of lithium plating and subsequent quantification of dead lithium on graphite electrodes in the design of fast charging batteries. The experiments include titration and relaxation studies for detecting initiation of lithium metal plating for various SOC and C-rates, which are compared against the thermodynamically consistent phase field computational results. The collaborative study on "model graphite electrode" with 2.18 mAh cm-2 nominal capacity at 25 degrees C demonstrates: (1) the macroscopic voltage response during relaxation studies indicate the reintercalation of plated lithium into the graphite anode; (2) for SOC below 60% and low C-Rates, there is no dead lithium; (3) for SOC between 60% to 80%, and C-Rates in the range of 4C-6C show dead lithium both in experiments and simulations; (4) at 100% SOC and 4C-6C rates, large amounts of dead lithium are observed. The study presented here allows us to evaluate the effects of the physical properties of the electrochemical system on plating and stripping kinetics and the amount of dead lithium on graphite electrodes, which determines the cell capacity loss under fast charge.

batteries↗
DOE OSTI2024

Quantum fluctuations lead to glassy electron dynamics in the good metal regime of electron doped KTaO 3

One of the central challenges in condensed matter physics is to comprehend systems that have strong disorder and strong interactions. In the strongly localized regime, their subtle competition leads to glassy electron dynamics which ceases to exist well before the insulator-to-metal transition is approached as a function of doping. Here, we report on the discovery of glassy electron dynamics deep inside the good metal regime of an electron-doped quantum paraelectric system: KTaO 3 . We reveal that upon excitation of electrons from defect states to the conduction band, the excess injected carriers in the conduction band relax in a stretched exponential manner with a large relaxation time, and the system evinces simple aging phenomena—a telltale sign of glassy dynamics. Most significantly, we observe a critical slowing down of carrier dynamics below 35 K, concomitant with the onset of quantum paraelectricity in the undoped KTaO 3 . Our combined investigation using second harmonic generation technique, density functional theory and phenomenological modeling demonstrates quantum fluctuation-stabilized soft polar modes as the impetus for the glassy behavior. This study addresses one of the most fundamental questions regarding the potential promotion of glassiness by quantum fluctuations and opens a route for exploring glassy dynamics of electrons in a well-delocalized regime.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Opportunities in the Synthesis and Design of Radioactive Thin Films and Nanoparticles

Studies of radioactive isotopes at the liquid-solid or gas-solid interface are enabling a detailed mechanistic understanding the effects of radioactive decay on physical, biological, and chemical systems. In recent years, there has been a burgeoning interest in using radioactive isotopes for both imaging and therapeutic purposes by attaching them to the surface of colloidal nanoparticles. By merging the field of nanomedicine with the more mature field of internal radiation therapy, researchers are discovering new ways to diagnose and treat cancer. In this perspective, we discuss state-of-the-art radioactive thin films as applied to both well-defined surfaces and more complex nanoparticles. Here, we highlight the design considerations that are unique to radioactive films, which originate from the damaging and potentially self-destructive emissions produced during radioactive decay and highlight future opportunities in the largely underexplored area between radioisotope chemistry and nanoscience.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Probing entanglement in a 2D hard-core Bose–Hubbard lattice

Entanglement and its propagation are central to understanding many physical properties of quantum systems. Notably, within closed quantum many-body systems, entanglement is believed to yield emergent thermodynamic behaviour. However, a universal understanding remains challenging owing to the non-integrability and computational intractability of most large-scale quantum systems. Quantum hardware platforms provide a means to study the formation and scaling of entanglement in interacting many-body systems. Here we use a controllable 4 × 4 array of superconducting qubits to emulate a 2D hard-core Bose–Hubbard (HCBH) lattice. We generate superposition states by simultaneously driving all lattice sites and extract correlation lengths and entanglement entropy across its many-body energy spectrum. We observe volume-law entanglement scaling for states at the centre of the spectrum and a crossover to the onset of area-law scaling near its edges.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Exploring strongly correlated quantum spin systems with quantum computers

At inception, quantum annealing leveraged quantum mechanics for classical optimization tasks. However, as machine coherence increases, the realization of quantum spin systems has emerged as an even more fruitful application of this computational model. Alternatives to the standard gate model deserve exploration, to achieve useful quantum advantage via analog quantum computing. The recent demonstration of so-called coherent quantum annealing with 1,000s of qubits, further expands the potential for this hardware to explore quantum system dynamics where the effects of quantum fluctuations can be carefully controlled and observed directly. Implementing existing celebrated spin models—or in fact new and dedicated ones—into quantum annealers will lead to observation and detection of quantum phenomena not yet observed, or not visualized directly, in experimental physics laboratories. Rather than computing or simulating quantum systems, these quantum computers allow one to simply build quantum systems, and experiment on them in an uniquely controlled way, with characterization down to the constitutive degree of freedom. This provides an unprecedented opportunity for understanding the physics of quantum spin systems. Keywords: Theoretical physics currently abounds of interesting theoretical spin models to explore frustration, strongly correlated spins, spin liquids, fractionalized excitations, and topological matter. However enticing, such models are generally only weak proxies for the properties of actual materials. In quantum annealers these models could be realized and experimented upon. Moreover, many more realistic models of such materials could be realized in quantum annealers. Employed in this way, quantum annealers provide an extraordinary versatile platform to explore quantum effects that are hard to find, detect, and characterize in natural materials.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Nondispersing Wave Packets in Lattice Floquet Systems

We show that in a one-dimensional translationally invariant tight binding chain, nondispersing wave packets can in general be realized as Floquet eigenstates—or linear combinations thereof—using a spatially inhomogeneous drive, which can be as simple as modulation on a single site. The recurrence time of these wave packets (their “round-trip” time) locks in at rational ratios sT/r of the driving period T, where s, r are coprime integers. Wave packets of different s / r can coexist under the same drive, yet travel at different speeds. They retain their spatial compactness either infinitely (s/r = 1) or over a long time (s/r ≠ 1). Discrete time translation symmetry is manifestly broken for s ≠ 1, reminiscent of integer and fractional Floquet time crystals. We further demonstrate how to reverse engineer a drive protocol to reproduce a target Floquet micromotion, such as the free propagation of a wave packet, as if coming from a strictly linear energy spectrum. The variety of control schemes open up a new avenue for Floquet engineering in quantum information sciences.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Nanoscale polarization transient gratings

Light manipulation at the nanoscale is essential both for fundamental science and modern technology. The quest to shorter lengthscales, however, requires the use of light wavelengths beyond the visible. In particular, in the extreme ultraviolet regime these manipulation capabilities are hampered by the lack of efficient optics, especially for polarization control. Here, we present a method to create periodic, polarization modulations at the nanoscale using a tailored configuration of the FERMI free electron laser and demonstrate its capabilities by comparing the dynamics induced by this polarization transient grating with those driven by a conventional intensity grating on a thin ferrimagnetic alloy. While the intensity grating signal is dominated by the thermoelastic response, the polarization grating excitation minimizes it, uncovering helicity-dependent responses previously undetected. We anticipate nanoscale polarization transient gratings to become useful for the study of physical, chemical and biological systems possessing chiral symmetry.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Extension of the PINN diffusion model to k-eigenvalue problems

This paper extends our recent work on the Physics-Informed Neural Networks (PINN) approach for the fixed source diffusion models and applies it to the diffusion theory based k-eigenvalue problems. To make the PINN equitable for the eigenvalue problems, we introduce a novel integral regularization term to the loss function in the framework, and allow the direct inference of the principal eigenvalue and the associated eigenfunction. The regularization term enforces a pre-defined value on the integration of the model predictions, and this value can be directly related to a physical property of the system. We also introduce an additional learnable parameter to approximate the principal eigenvalue. As a proof of principle, we solve the one-group two-dimensional k-eigenvalue neutron diffusion equation in this work. We then provide two numerical examples to demonstrate the applicability of the PINN approach. In each example, we solve the k-eigenvalue diffusion equation in a multi-region configuration constrained with a set of Robin boundary conditions for generality. We use a FEM solution based on the power-iteration method to verify the results of the PINN solution. The results showed relative percentage error in the predicted eigenvalue of about 0.77% and about 1.2% for example 1 and example 2, respectively. The mean absolute error in the predicted flux for example 1 is ∼ 0.002 and for example 2 is ∼ 0.0024. These results indicate some preliminary successes of the PINN application to k-eigenvalue problems. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

SCALE 6.2 Lattice Physics Performance Assessment

The US Nuclear Regulatory Commission relies on the lattice physics analysis capabilities of the SCALE code system to perform confirmatory licensing analyses. Either SCALE lattice physics code—TRITON/NEWT or Polaris—can be used to generate cross section data used by the PARCS nodal core simulator for full-core neutronics calculations. This report presents an assessment of the accuracy of SCALE lattice physics codes for preparation of lattice physics data that are used to support simulator codes such as the NRC’s PARCS, for UO 2 -mixed oxide (MOX)/Zr fueled light water reactor (LWR) analyses. Due to the nature of lattice physics calculations, critical reactor experiment benchmarks cannot be modeled in explicit detail in a lattice physics code. However, this limitation does not mean that these measurement data are not usable for lattice physics studies. Therefore, either geometry approximations or axial buckling must be implemented to determine the critical water height. These modeling limitations have led to development of a three-phase assessment strategy. In the first phase, selected critical experiment benchmarks are modeled using the SCALE 3D continuous-energy (CE) Monte Carlo (MC) code KENO, which is the most rigorous neutron transport method available in SCALE, with no approximations in the spatial, angle, or energy treatments. Biases and statistical uncertainties in quantities of interest such as k eff and pin power distributions are determined by comparing CE KENO results to experimental data. This first phase in the accuracy assessment is to demonstrate and establish the use of CE KENO as a reference solution for the second phase. In the second phase, 14 numerical test suites are used to compare SCALE lattice physics calculations with CE KENO as a reference solution. In the third phase, SCALE lattice physics depletion calculations are performed, and the spent fuel isotopic results are compared with available radiochemical assay measurements. Isotopic measurement comparisons provide quantitative assessment of isotopic density distribution predictions with the depletion models in SCALE lattice physics codes. This report documents results for all test suites. The assessment was performed using standard production techniques unless otherwise noted. Both TRITON/NEWT and Polaris exhibited acceptable accuracy for most test cases. For the few test cases in which acceptable accuracy criteria were not met, further code and data development are planned. The computer codes used in this assessment are as follows: SCALE 6.2 rev19189 (pre-release of 6.2.1) was used for CE KENO, TRITON/NEWT and Polaris (PWR only) calculations; SCALE 6.2.2 was used for Polaris calculations to address several updates in support of support boiling water reactor (BWR) lattice geometries. For this work, there is no difference between SCALE 6.2.1 and SCALE 6.2.2 beyond the inclusion of the Polaris BWR analysis capability; The ENDF/B-VII.1 continuous energy and 252 group libraries deployed in SCALE 6.2 were generated with AMPX 6.2 that is distributed with SCALE.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

CMOS-Compatible Ultrathin Superconducting NbN Thin Films Deposited by Reactive Ion Sputtering on 300 mm Si Wafer

We report a milestone in achieving large-scale, ultrathin (~5 nm) superconducting NbN thin films on 300 mm Si wafers using a high-volume manufacturing (HVM) industrial physical vapor deposition (PVD) system. The NbN thin films possess remarkable structural uniformity and consistently high superconducting quality across the entire 300 mm Si wafer, by incorporating an AlN buffer layer. High-resolution X-ray diffraction and transmission electron microscopy analyses unveiled enhanced crystallinity of (111)-oriented δ-phase NbN with the AlN buffer layer. Notably, NbN films deposited on AlN-buffered Si substrates exhibited a significantly elevated superconducting critical temperature (~2 K higher for the 10 nm NbN) and a higher upper critical magnetic field or H c2 (34.06 T boost in H c2 for the 50 nm NbN) in comparison with those without AlN. These findings present a promising pathway for the integration of quantum-grade superconducting NbN films with the existing 300 mm CMOS Si platform for quantum information applications.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Interlayer Interactions in 1D Van der Waals Moiré Superlattices.

Studying two-dimensional (2D) van der Waals (vdW) moiré superlattices and their interlayer interactions have received surging attention after recent discoveries of many new phases of matter that are highly tunable. Different atomistic registry between layers forming the inner and outer nanotubes can also form one-dimensional (1D) vdW moiré superlattices. In this review, experimental observations and theoretical perspectives related to interlayer interactions in 1D vdW moiré superlattices are summarized. The discussion focuses on double-walled carbon nanotubes (DWNTs), a model 1D vdW moiré system, and the authors highlight the new optical features emerging from the non-trivial strong interlayer coupling effect and the unique physics in 1D DWNTs. Future directions and questions in probing the intriguing physical phenomena in 1D vdW moiré superlattices such as, correlated physics in different 1D moiré systems beyond DWNTs are proposed and discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Experimental realization of an extended Fermi-Hubbard model using a 2D lattice of dopant-based quantum dots

The Hubbard model is an essential tool for understanding many-body physics in condensed matter systems. Artificial lattices of dopants in silicon are a promising method for the analog quantum simulation of extended Fermi-Hubbard Hamiltonians in the strong interaction regime. However, complex atom-based device fabrication requirements have meant emulating a tunable two-dimensional Fermi-Hubbard Hamiltonian in silicon has not been achieved. Here, we fabricate 3 × 3 arrays of single/few-dopant quantum dots with finite disorder and demonstrate tuning of the electron ensemble using gates and probe the many-body states using quantum transport measurements. By controlling the lattice constants, we tune the hopping amplitude and long-range interactions and observe the finite-size analogue of a transition from metallic to Mott insulating behavior. We simulate thermally activated hopping and Hubbard band formation using increased temperatures. As atomically precise fabrication continues to improve, these results enable a new class of engineered artificial lattices to simulate interactive fermionic models.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Effect of quasiperiodic and random noise on many-body dynamical decoupling protocols

Symmetries (and their spontaneous rupturing) can be used to protect and engender novel quantum phases and lead to interesting collective phenomena. In the work of K. Agarwal and I. Martin, the authors described a general dynamical decoupling (polyfractal) protocol that can be used to engineer multiple discrete symmetries in many-body systems. This work expands on the former by studying the effect of quasiperiodic and random noise on such a dynamical scheme. We find generally that relaxation of engineered symmetry generators proceeds by (i) an initial relaxation on microscopic timescales to a prethermal plateau whose height is independent of noise, (ii) a linear relaxation regime with a noise-dependent rate, followed by (iii) a slow logarithmic relaxation regime that is only present for quasiperiodic noise. We glean the essential features of these regimes via scaling collapses and show that they can be generally explained by the spectral properties of the various noise waveforms considered. In particular, the quasiperiodic noise is characterized by highly time-dependent spectrum with a noise floor that mimics white noise, and peaks that grow sharper with time. We argue that both the noise floor and peaks contribute to the initial linear-in-time relaxation while the logarithmic regime is initiated when the peaks become sufficiently well resolved and cease to contribute to further relaxation. Here, we provide numerical evidence to justify these findings.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2020

Beating absorption in solid-state high harmonics

Since the new millennium coherent extreme ultra-violet and soft x-ray radiation has revolutionized the understanding of dynamical physical, chemical and biological systems at the electron’s natural timescale. Unfortunately, coherent laser-based upconversion of infrared photons to vacuum-ultraviolet and soft x-ray high-order harmonics in gaseous, liquid and solid targets is notoriously inefficient. In dense nonlinear media, the limiting factor is strong re-absorption of the generated high-energy photons. Here we overcome this limitation by generating high-order harmonics from a periodic array of thin one-dimensional crystalline silicon ridge waveguides. Adding vacuum gaps between the ridges avoids the high absorption loss of the bulk and results in a ~ 100-fold increase of the extraction depth. As the grating period is varied, each high harmonic shows a different and marked modulation, indicating their waveguiding in the vacuum slots with reduced absorption. Looking ahead, our results enable bright on-chip coherent short-wavelength sources and may extend the usable spectral range of traditional nonlinear crystals to their absorption windows. Potential applications include on-chip chemically-sensitive spectro-nanoscopy.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

A Mass‐Conserving‐Perceptron for Machine‐Learning‐Based Modeling of Geoscientific Systems

Although decades of effort have been devoted to building Physical-Conceptual (PC) models for predicting the time-series evolution of geoscientific systems, recent work shows that Machine Learning (ML) based Gated Recurrent Neural Network technology can be used to develop models that are much more accurate. However, the difficulty of extracting physical understanding from ML-based models complicates their utility for enhancing scientific knowledge regarding system structure and function. Here, we propose a physically interpretable Mass-Conserving-Perceptron (MCP) as a way to bridge the gap between PC-based and ML-based modeling approaches. The MCP exploits the inherent isomorphism between the directed graph structures underlying both PC models and GRNNs to explicitly represent the mass-conserving nature of physical processes while enabling the functional nature of such processes to be directly learned (in an interpretable manner) from available data using off-the-shelf ML technology. As a proof of concept, we investigate the functional expressivity (capacity) of the MCP, explore its ability to parsimoniously represent the rainfall-runoff (RR) dynamics of the Leaf River Basin, and demonstrate its utility for scientific hypothesis testing. To conclude, we discuss extensions of the concept to enable ML-based physical-conceptual representation of the coupled nature of mass-energy-information flows through geoscientific systems.

58 GEOSCIENCES↗
DOE OSTI2024

Influence of extended interactions on spin dynamics in one-dimensional cuprates

Quasi-one-dimensional (1D) materials provide a unique platform for understanding the importance and influence of extended interactions on the physics of strongly correlated systems due to their relative structural simplicity and the existence of powerful theoretical tools well-adapted to one spatial dimension. Recently, this was highlighted by anomalous observations in the single-particle spectral function A(q, ω) of 1D cuprate chain compounds, measured by angle-resolved photoemission spectroscopy (ARPES), which were explained by the presence of a long-range attractive interaction. Such an extended interaction should leave its fingerprints on other observables, notably the dynamical spin structure factor S(q, ω), measured by neutron scattering or resonant inelastic x-ray scattering (RIXS). Starting from a simple Hubbard Hamiltonian in 1D and using time-dependent density matrix renormalization group (tDMRG) methods, we show that the presence of long-range attractive coupling, directly through an instantaneous Coulomb interaction V or retarded electron phonon (el-ph) coupling, can introduce significant spectral weight redistribution in S(q, ω) across a wide range of doping. Here, this underscores the significant impact that extended interactions can have on dynamical correlations among particles, and the importance of properly incorporating this influence in modeling. Our results demonstrate that S(q, ω) can provide a sensitive experimental constraint, which complements ARPES measurements, in identifying key interactions in 1D cuprates, beyond the standard Hubbard model.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗