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DOE OSTI2020

Atomic-Scale Imaging of Polarization Switching in an (Anti-)Ferroelectric Memory Material: Zirconia (ZrO2)

Direct, atomic-scale visualization of polarization switching in a functional, polycrystalline, binary oxide via in-situ high-resolution transmission electron microscopy (HRTEM) biasing is reported for the first time. Antiferroelectric (AFE) ZrO2 was used as the model system, which is important for commercial DRAMs and as emerging NVMs (through work-function engineering). We observed (1) clear shifting and coalescing of domains within a single grain, and (2) dramatic changes of the atomic arrangements and crystalline phases—both at voltages above the critical voltage measured for AFE switching. Similar synergistic in-situ structural-electrical characterization can pave the way to understand and engineer microscopic mechanisms for retention, fatigue, variability, sub-coercive switching and analog states in ferroelectric and AFE-based memory devices.

Lombardo, Sarah↗

DOE OSTI2022

Unconventional non-local relaxation dynamics in a twisted trilayer graphene moiré superlattice

Abstract The electronic and structural properties of atomically thin materials can be controllably tuned by assembling them with an interlayer twist. During this process, constituent layers spontaneously rearrange themselves in search of a lowest energy configuration. Such relaxation phenomena can lead to unexpected and novel material properties. Here, we study twisted double trilayer graphene (TDTG) using nano-optical and tunneling spectroscopy tools. We reveal a surprising optical and electronic contrast, as well as a stacking energy imbalance emerging between the moiré domains. We attribute this contrast to an unconventional form of lattice relaxation in which an entire graphene layer spontaneously shifts position during assembly, resulting in domains of ABABAB and BCBACA stacking. We analyze the energetics of this transition and demonstrate that it is the result of a non-local relaxation process, in which an energy gain in one domain of the moiré lattice is paid for by a relaxation that occurs in the other.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Analysis of the weighted shifted boundary method for the Poisson and Stokes problems

The Shifted Boundary Method (SBM) belongs to the class of unfitted (or immersed, or embedded) finite element methods, and relies on reformulating the original boundary value problem over a surrogate (approximate) computational domain. Accuracy is maintained by properly shifting the location and values of the boundary conditions. This avoids integration over cut cells and the associated implementation issues. Recently, the Weighted SBM (WSBM) was proposed for the Navier-Stokes equations with free surfaces and the Stokes flow with moving boundaries. The attribute “weighted” in the name WSBM stems from the fact that its variational form is weighted with the elemental volume fraction of active fluid. The motivation for the development of the WSBM was the preservation of the volume of active fluid to a higher degree of accuracy, which in turn resulted in improved stability and robustness characteristics in moving-boundary, time-dependent simulations. In this article, we present the numerical analysis of the WSBM formulations for the Poisson and Stokes problems. We give mathematical conditions under which the bilinear forms defining the discrete variational formulations are uniformly coercive (Poisson problem) or inf-sup stable (Stokes problem). By these results, stability and optimal convergence is proven in the natural norm; L2-error estimates can also be derived.

Approximate domain boundaries↗

DOE OSTI2023

Single-shot observation of nonlinear pulse splitting in a Kerr medium

We report single-shot, time-resolved observation of self-steepening and temporal splitting of near-infrared, 50 fs, micro-joule pulses propagating nonlinearly in flint (SF11) glass. A coherent, smooth-profiled, 60-nm-bandwidth probe pulse that propagated obliquely to the main pulse through the Kerr medium recorded a time sequence of longitudinal projections of the main pulse’s induced refractive index profile in the form of a phase-shift “streak,” in which frequency–domain interferometry recovered with ∼10 fs temporal resolution. A three-dimensional simulation based on a unidirectional pulse propagation equation reproduced observed pulse profiles.

Chang, Yen-Yu↗

DOE OSTI2025

Compare low-gain 1D and 3D models toward a storage ring-based X-ray free-electron-laser oscillator

Fourth-generation diffraction-limited synchrotron light sources (DL-SLS) present a compelling platform for advanced light source applications due to their ultra-low emittance (around tens of picometers), sub-micrometer beam stability, and high repetition rates (greater than 1 MHz). Despite these advantages, fundamental limitations, such as long bunch durations (tens of picoseconds), large relative energy spread (~10⁻³), and low peak current (<300 A), have hindered their effectiveness in free-electron laser (FEL) applications. Using a low-gain three-dimensional (3D) model based on NSLS-II upgrade lattice parameters, we demonstrate that a 6% single-pass gain is achievable with an optimized transverse gradient undulator (TGU). Concurrently, recent advances in X-ray optics—specifically, a four-mirror bow-tie resonator utilizing diamond mirrors and beryllium compound refractive lenses (CRLs)—enable total round-trip losses below 4% and an output coupling efficiency near 1%, rendering a Storage Ring based X-ray FEL oscillator (XFELO) a realistic possibility. In the 3D framework, the TGU effectively mitigates the detrimental effects of large energy spread by spatially dispersing the beam, leading to enhanced gain relative to conventional one-dimensional (1D) models. We establish both analytical and numerical connections between the 1D and 3D descriptions, leveraging GENESIS simulations to map equivalent gain conditions. While 1D resonance is defined in the energy domain, the 3D TGU system shifts the resonance dependence to transverse gradient and dispersion parameters. Once optimized, this framework allows predictive modeling using 1D formulas, which can then be validated through full 3D simulations.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

Structural basis of broad-spectrum β-lactam resistance in Staphylococcus aureus

Abstract Broad-spectrum β-lactam antibiotic resistance in Staphylococcus aureus is a global healthcare burden 1,2 . In clinical strains, resistance is largely controlled by BlaR1 3 , a receptor that senses β-lactams through the acylation of its sensor domain, inducing transmembrane signalling and activation of the cytoplasmic-facing metalloprotease domain 4 . The metalloprotease domain has a role in BlaI derepression, inducing blaZ (β-lactamase PC1) and mecA (β-lactam-resistant cell-wall transpeptidase PBP2a) expression 3–7 . Here, overcoming hurdles in isolation, we show that BlaR1 cleaves BlaI directly, as necessary for inactivation, with no requirement for additional components as suggested previously 8 . Cryo-electron microscopy structures of BlaR1—the wild type and an autocleavage-deficient F284A mutant, with or without β-lactam—reveal a domain-swapped dimer that we suggest is critical to the stabilization of the signalling loops within. BlaR1 undergoes spontaneous autocleavage in cis between Ser283 and Phe284 and we describe the catalytic mechanism and specificity underlying the self and BlaI cleavage. The structures suggest that allosteric signalling emanates from β-lactam-induced exclusion of the prominent extracellular loop bound competitively in the sensor-domain active site, driving subsequent dynamic motions, including a shift in the sensor towards the membrane and accompanying changes in the zinc metalloprotease domain. We propose that this enhances the expulsion of autocleaved products from the active site, shifting the equilibrium to a state that is permissive of efficient BlaI cleavage. Collectively, this study provides a structure of a two-component signalling receptor that mediates action—in this case, antibiotic resistance—through the direct cleavage of a repressor.

Science & Technology - Other Topics↗

DOE OSTI2020

Flash Formation of I-Rich Clusters during Multistage Halide Segregation Studied in MAPbI 1.5 Br 1.5

Wide band gap mixed halide perovskites such as MAPb(I 1–x Br x ) 3 sparked great research interest because of their outstanding optoelectronic properties, ease of fabrication, and band gap tunability. Their application thus far is however limited by light-induced halide segregation in which microscopic clusters with a high iodide content are formed and act as recombination centers. The key mechanism(s) underlying this halide segregation process are still debated. Here, we present a study on the photoluminescence evolution in MAPb(I 1.5 Br 1.5 ) perovskites with varying microstructures under constant illumination at room temperature and at elevated temperature. Our findings reveal a more complicated picture of the segregation mechanism occurring in three stages instead of two as commonly reported. The process starts with a flash formation of I-rich domains. Following is a rapid blue shift before the gradual and typically observed red shift occurs. The evolution of the three stages is fully reversible in the dark and is also present at elevated temperatures (50 °C). We explain the existence of multiple stages during light-induced halide segregation by natural compositional fluctuations of the halides and the formation of halide clusters with a dynamically changing distribution in I–Br content. The variation in the I–Br ratio depends on the grain size and film heterogeneity. Overall, these findings add further details in the quest of unraveling the underlying segregation mechanism(s), which need to be identified to stabilize halides in wide band gap perovskites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Development of light-responsive protein binding in the monobody non-immunoglobulin scaffold

Abstract Monobodies are synthetic non-immunoglobulin customizable protein binders invaluable to basic and applied research, and of considerable potential as future therapeutics and diagnostic tools. The ability to reversibly control their binding activity to their targets on demand would significantly expand their applications in biotechnology, medicine, and research. Here we present, as proof-of-principle, the development of a light-controlled monobody (OptoMB) that works in vitro and in cells and whose affinity for its SH2-domain target exhibits a 330-fold shift in binding affinity upon illumination. We demonstrate that our αSH2-OptoMB can be used to purify SH2-tagged proteins directly from crude E. coli extract, achieving 99.8% purity and over 40% yield in a single purification step. By virtue of their ability to be designed to bind any protein of interest, OptoMBs have the potential to find new powerful applications as light-switchable binders of untagged proteins with the temporal and spatial precision afforded by light.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Harnessing peptide–cellulose interactions to tailor the performance of self-assembled, injectable hydrogels

Taking inspiration from natural systems, such as spider silk and mollusk nacre, that employ hierarchical assembly to attain robust material performance, we leveraged matrix–filler interactions within reinforced polymer–peptide hybrids to create self-assembled hydrogels with enhanced properties. Specifically, cellulose nanocrystals (CNCs) were incorporated into peptide–polyurea (PPU) hybrid matrices to tailor key hydrogel features through matrix–filler interactions. Herein, we examined the impact of peptide repeat length and CNC loading on hydrogelation, morphology, mechanics, and thermal behavior of PPU/CNC composite hydrogels. The addition of CNCs into PPU hydrogels resulted in increased gel stiffness; however, the extent of reinforcement of the nanocomposite gels upon nanofiller inclusion also was driven by PPU architecture. Temperature-promoted stiffening transitions observed in nanocomposite PPU hydrogels were dictated by peptide segment length. Analysis of the peptide secondary structure confirmed shifts in the conformation of peptidic domains (α-helices or β-sheets) upon CNC loading. Finally, PPU/CNC hydrogels were probed for their injectability characteristics, demonstrating that nanofiller–matrix interactions were shown to aid rapid network reformation (∼10 s) upon cessation of high shear forces. Overall, this research showcases the potential of modulating matrix–filler interactions within PPU/CNC hydrogels through strategic system design, enabling the tuning of functional hydrogel characteristics for diverse applications.

42 ENGINEERING↗

DOE OSTI2020

Robust Skyrmion Shift Device Through Engineering the Local Exchange-Bias Field

Magnetic skyrmions are topologically protected spin structures, offering great promise as information carriers for future spintronic devices. However, a series of challenges, such as unreliable skyrmion motion, pinning effects, and a weak read-out signal, prevent the development of skyrmionic applications. The recently demonstrated capability to engineer the local exchange-bias field (LEBF) in an exchange biased composite, provides solutions to these challenges. By exploiting LEBF, we design and analyze a robust skyrmion shift device. LEBF-induced magnetic domain walls form the boundary of the device channel, and LEBF potential wells are implemented in the channel for positioning skyrmions. Based on simulations with comprehensive models, we demonstrate the proposed device has the advantages of (i) localizing the skyrmions in the absence of current, (ii) suppressing skyrmion annihilation during transport, (iii) promoting steady skyrmion motion, (iv) enhancing the skyrmion velocity, and (v) magnifying the read-out signal. Our results form the basis for the design of robust skyrmion devices through LEBF engineering.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Voltage-induced modulation of interfacial ionic liquids measured using surface plasmon resonant grating nanostructures

We have used surface plasmon resonant metal gratings to induce and probe the dielectric response (i.e., electro-optic modulation) of ionic liquids (ILs) at electrode interfaces. Here, the cross-plane electric field at the electrode surface modulates the refractive index of the IL due to the Pockels effect. This is observed as a shift in the resonant angle of the grating (i.e., Δϕ), which can be related to the change in the local index of refraction of the electrolyte (i.e., Δnlocal). The reflection modulation of the IL is compared against a polar (D2O) and a non-polar solvent (benzene) to confirm the electro-optic origin of resonance shift. The electrostatic accumulation of ions from the IL induces local index changes to the gratings over the extent of electrical double layer (EDL) thickness. Finite difference time domain simulations are used to relate the observed shifts in the plasmon resonance and change in reflection to the change in the local index of refraction of the electrolyte and the thickness of the EDL. Simultaneously using the wavelength and intensity shift of the resonance enables us to determine both the effective thickness and Δn of the double layer. We believe that this technique can be used more broadly, allowing the dynamics associated with the potential-induced ordering and rearrangement of ionic species in electrode–solution interfaces.

Chemistry↗

DOE OSTI2021

Prototype and Codesign of Nascent Flexible Wave Energy Converter Concepts

Prevailing mainstream ocean wave energy converter (WEC) archetypes are often relatively large monolithic rigid bodies with singular means of power take-off (e.g., relative motion between rigid bodies) and solo prime mover mechanisms (e.g. a rotary generator, a hydraulic piston). These mainstream WEC archetypes have existed for decades with some having histories spanning more than a century of significant investments and interests. As an alternative to the domain of mainstream WEC archetypes is the domain of distributed embedded energy converter technologies (also known as DEEC-Tec). Use of DEEC-Tec to create WECs - often called flexWECs - is a nascent domain of research and development that centers itself upon the interconnection of many relatively small energy converters - very small energy transducers - that interconnect and combine to create a much larger, overall, energy converting structure. The DEEC-Tec domain enables promising possibilities such as: direct in situ ocean wave energy harvesting and conversion throughout the volume of an entire flexWEC; inherent broad-banded ocean wave energy capture and conversion arising from near semi-continuous structural degrees of freedom; an innate absence of focusing and concentrating of ocean wave energy into a single prime mover and/or transmission system; and built-in implicit redundancy. As such, the DEEC-Tec domain could revolutionize how we conceptualize ocean wave energy conversion - both in terms of ocean wave energy converter design and what we view as viable environments and circumstances for ocean wave energy conversion. The research and development opportunities for the DEEC-Tec domain, therefore, are vast compared to the prevailing mainstream ocean wave energy converter domain. Correspondingly, there are ample opportunities to invest time and money into the DEEC-Tec domain with an aim to enable a paradigm shift in how ocean waves can be utilized as a more viable form of renewable energy. To that end, two seedling efforts have been enacted providing a very cursory investigation into the DEEC-Tec domain: (1) a preliminary simple fabrication/prototyping effort and (2) a preliminary co-design effort. The prototype seedling centers upon the design of a fabrication and evaluation rig for individual DEEC-Tec transducers; e.g., dielectric elastomer generators. The co-design seedling centers upon the analysis of those methods suitable for DEEC-Tec, ocean wave energy conversion, and fluid-structure interaction co-design efforts.

50 EE - Wind and Water Power Program - Water (EE-4↗

DOE OSTI2024

Bragg Coherent Imaging of Fluctuating Domains

This review presents two examples of domain dynamics in crystalline solid state samples which were imaged recently with synchrotron X-rays by Bragg Coherent Diffraction methods. Domains are associated with sub-atomic phase shifts in the structure which are revealed by the strong phase contrast associated with Bragg diffraction. At low temperatures, La2-xSrxNiO4 has an antiferromagnetic spin-ordered phase with correlation lengths of 200 nm; its domains are imaged with magnetic Bragg Ptychography to visualize their slow fluctuations. Hydrothermally synthesized nanocrystalline BaTiO3 is found to be made up of ~50 nm domains using Bragg Coherent Diffraction Imaging; electric field induced movement of its internal domain walls is a likely explanation of the nano-material's anomalously large dielectric constant, which is used in the manufacture of multilayer ceramic capacitors

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2023

Topological Hall effect in CeAlGe

The Weyl semimetal CeAlGe is a promising material to study nontrivial topologies in real and momentum space due to the presence of a topological magnetic phase. Our results at ambient pressure show that the electronic properties of CeAlGe are extremely sensitive to small stoichiometric variations. In particular, the topological Hall effect (THE) present in CeAlGe is absent in some samples of almost identical chemical composition. The application of external pressure favors the antiferromagnetic ground state. It also induces a THE where it was not visible at ambient pressure. Furthermore, a small pressure is sufficient to drive the single region of the THE in magnetic fields into two different ones. Our results reveal an extreme sensitivity of the electronic properties of CeAlGe to tiny changes in its chemical composition, leading to a high tunability by external stimuli. We can relate this sensitivity to a shift in the Fermi level and to domain walls.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Robust Vector BOTDA Signal Processing with Probabilistic Machine Learning

This paper presents a novel probabilistic machine learning (PML) framework to estimate the Brillouin frequency shift (BFS) from both Brillouin gain and phase spectra of a vector Brillouin optical time-domain analysis (VBOTDA). The PML framework is used to predict the Brillouin frequency shift (BFS) along the fiber and to assess its predictive uncertainty. We compare the predictions obtained from the proposed PML model with a conventional curve fitting method and evaluate the BFS uncertainty and data processing time for both methods. The proposed method is demonstrated using two BOTDA systems: (i) a BOTDA system with a 10 km sensing fiber and (ii) a vector BOTDA with a 25 km sensing fiber. The PML framework provides a pathway to enhance the VBOTDA system performance.

47 OTHER INSTRUMENTATION↗

DOE OSTI2020

Metal-ion-controlled growth and nanoindentation response of 3D, bicontinuous Cu–Fe thin films

Bicontinuous, nanocomposite thin film morphologies depend largely on the deposition conditions applied during physical vapor deposition. With the introduction of high power impulse magnetron sputtering (HiPIMS), the range of potential morphologies achieved during deposition has been increased. In this work, we compare the deposition outcomes between traditional direct-current magnetron sputtering (DCMS) and HiPIMS for a thin film co deposit of Cu and Fe. Modular control of the columnarity, porosity and roughness was achieved by varying the Cu and Fe metal ion currents during deposition. The directionality of the nanostructured phase-separated morphology was also controlled as the ion current increased. At zero ion current for both Cu and Fe sputtered species during DCMS, the film exhibited lateral concentration modulations of Cu and Fe. The directionality of the Cu- and Fe-rich phases shifted to vertical concentration modulations at low ion currents of I Fe = 1A and I Cu = 0:1A and to lateral concentration modulations at relatively moderate ion currents of I Fe = 5A and I Cu = 2A: At high ion currents of I Fe = 18A and I Cu = 2A; a more randomized phase domain structure was observed on the nanoscale. This structural shift is rationalized using an interdiffusion model. Here, the role of different kinds of phase separated morphologies, achieved during DCMS deposition, on the mechanical properties has also been studied. Results indicated increase in hardness, indentation modulus and flow strength values with the increase in indentation strain rates. Bicontinuous Cu-Fe nanocomposites are found to be stronger than multilayer Cu-Fe samples.

36 MATERIALS SCIENCE↗

DOE OSTI2025

CAMFeND: Credibility-Aware Multimodal Fake News Detection with Rotational Attention

In the evolving digital landscape, fake news is a significant challenge, influencing public perception and decision-making. Traditional detection approaches focus on single-modal data or simple multimodal fusion, often overlooking deeper interactions and news credibility. We propose a novel model addressing these limitations by introducing rotational attention and news domain information as a feature. Unlike static attention mechanisms, our rotational attention dynamically shifts query, key, and value roles across text and image inputs, enabling richer cross-modal interaction. Incorporating news domain information further enhances the model’s reliability by associating news posts with top domains extracted from Google search results, reducing false detections. This approach assesses both the content and the broader web context in which the news is discussed. Our model outperforms existing state-of-the-art methods by providing deeper, layered multimodal integration and domain information analysis, resulting in a more robust and adaptive fake news detection system.

Gupta, Nidhi↗

DOE OSTI2021

An Integrated View of Hydraulic Induced Fracture Geometry in Hydraulic Fracture Test Site 2

Until relatively recently, most of our understanding about the geometry of hydraulically induced fractures in unconventional reservoirs has been inferred by patterns observed via microseismic monitoring. Important information, such as fracture-azimuth, fracture-length, height-growth and other geometric data has been determined from microseismic “event clouds”, which in turn has been used to interpret a stimulated reservoir volume (SRV). It is important to note that relatively limited microseismic results have been acquired in conjunction with other diagnostics and validated in a consistent manner. The Hydraulic Fracture Test Site 2 (HFTS2) in the Permian Delaware Basin provides a unique opportunity to compare the frac geometry interpretations derived from multiple frac diagnostic tools and at multiple scales. The integrated view that emerges from all the frac diagnostic tools is that in HFTS2 the geometries of hydraulically induced fractures are not random and with a highly complex branching architecture. In fact, the fracs are mostly vertical, parallel plana domains, and both vertically and horizontally asymmetrical. The hydraulically induced fractures have a very consistent azimuth with a strike that matches SHmax. At the distance corresponding to the spacing between nearby wells in HFTS2, ~ 660 ft, the pattern of strain interceptions observed from Low Frequency Distributed Acoustic Sensing (LF-DAS) shows far-field dimensions that are consistent with the stage length dimensions at the stimulated well. In general, larger stages with higher number of clusters create larger number of interceptions and wider stimulated intervals than that of shorter stages with the same cluster to cluster spacing and fewer clusters. The hydraulically induced fractures also show a clear tendency to preferentially grow upwards as shown by the microseismic data, by the relative lower number of LF-DAS interceptions in nearby deeper wells and finally by the observed LF-DAS strain patterns in the vertical observation well. In the near field, the geometries of the fracture domains are also consistent. As shown by the distributed strain measurements obtained during production via the monitoring of Rayleigh Frequency Shift (RFS), each cluster has a separate, non-overlapping, frac-zone-domain that are generally centered around the locations of each perforation cluster. Overall, the hydraulically induced fractures in HFTS2 are interpreted as occurring in swarms associated with individual clusters, each with its own unique geometry but with similar predictable geometric and propagation tendencies. The comprehensive frac diagnostic program in HFTS2, the well-pad layout that permits the investigation of the Downloaded from http://onepetro.org/URTECONF/proceedings-pdf/21URTC/1-21URTC/D011S018R003/2477511/urtec-2021-5396-ms.pdf/1 by Carol Worster on 28 February 2022 URTeC 5396 2 impact that nearby producing wells has on frac geometry, together with an innovative Design of Experiment (DofE) that includes sequential-fracing, consistent cluster-to-cluster distances and few single-perforation cluster stages, has allowed us to gain a unique perspective about the geometry of the induced hydraulic fractures on this pad. Finally, the HFTS2 dataset has also provided us with a better understanding of the applicability and limitations of the different diagnostic tools.

58 GEOSCIENCES↗