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DOE OSTI2020

Effects of Extended Aqueous Processing on Structure, Chemistry, and Performance of Polycrystalline LiNi x Mn y Co z O 2 Cathode Powders

The prospect of aqueous processing of LiNi x Mn y Co z O 2 (NMC) cathodes has significant appeal to battery manufacturers for the reduction in materials cost, toxicological risk, and environmental impact compared to conventional N -methyl-2-pyrrolidone (NMP)-based processing. However, the effects of aqueous processing of NMC powders at industrial timescales are not well studied, with prior studies mostly focusing on relatively brief water washing processes. Here, we investigate the bulk and surface impacts of extended aqueous processing of polycrystalline NMC powders with different compositions. We demonstrate that at timescales of several hours, polycrystalline NMC is susceptible to intergranular fracture, with the severity of fracture scaling with the NMC nickel content. While bulk crystallinity and composition are unchanged, surface sensitive techniques such as X-ray photoelectron spectroscopy (XPS) and transmission electron microscopy (TEM) indicate that the exposure of water leads to a level of delithiation, nickel reduction, and reconstruction from the layered to rock-salt structure at the surface of individual grains. Dynamic single NMC microparticle compression testing suggests that the resulting mechanical stresses weaken the integrity of the polycrystalline particle and increases susceptibility of intergranular fracture. The initially degraded surfaces along with the increased surface area lead to faster capacity fade and impedance growth during electrochemical cycling. From this work, it is demonstrated that NMC powders require surface or grain boundary modifications to make industrial-scale aqueous cathode processing viable, especially for next-generation nickel-rich NMC chemistries.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2016

SIRENA Software for Athena X-IFU Event Reconstruction

The X-ray Observatory Athena was proposed in April 2014 as the mission to implement the science theme "The Hot and Energetic Universe" selected by ESA for L2 (the second Large-class mission in ESAs Cosmic Vision science programme). One of the two X-ray detectors designed to be onboard Athena is X-IFU, a cryogenic microcalorimeter based on Transition Edge Sensor (TES) technology that will provide spatially resolved high-resolution spectroscopy. X-IFU will be developed by an international consortium led by IRAP (PI), SRON (co-PI) and IAPS/INAF (co-PI) and involving ESA Member States, Japan and the United States. In Spain, IFCA (CSIC-UC) has an anticipated contribution to X-IFU through the Digital Readout Electronics (DRE) unit, in particular in the Event Processor Subsytem. For this purpose and in collaboration with the Athena end-to-end simulations team, we are currently developing the SIRENA package as part of the publicly available SIXTE end-to-end simulator. SIRENA comprises a set of processing algorithms aimed at recognizing, from a noisy signal, the intensity pulses generated by the absorption of the X-ray photons, to lately reconstruct their energy, position and arrival time. This poster describes the structure of the package and the different algorithms currently implemented as well as their comparative performance in the energy resolution achieved in the reconstruction of the instrument events.

M T Ceballos↗

DOE OSTI2023

Recent Developments in Revealing the Impact of Complex Metal Oxide Reconstruction on Catalysis

Surface reconstruction of complex metal oxides refers to the alterations of the topmost catalyst surface, relative to the bulk structure, following exposure to pretreatment or reaction conditions during heterogeneous catalysis. (1) This structural and electronic transformation may involve (1) changes of the exposed crystallographic facets, (2) changes in chemical composition, such as the enrichment of specific elements, and, (3) morphological variations, including surface roughness and defects (Scheme 1). Beyond relaxation, surface reconstruction here also encompasses disruptions to the periodicity of the sublayers and changes to its stoichiometry. This change significantly influences the chemical properties of the catalyst surface, such as redox sites, (2) acid/base pairs, hydroxyl groups, (3) and surface defects. Surface reconstruction occurs due to the thermodynamic drive to lower the surface energy of the catalyst under the surrounding environment (e.g., temperature, chemical potential of species present). In addition to the treatment or reaction conditions, the extent of reconstruction also depends on the elements in the metal oxide structure. For instance, annealing ABO 3 perovskites (SrTiO 3 , BaTiO 3 , and BaZrO 3 ) at high temperatures (500 °C) in O 2 has a very different impact on the A/B ratio at the surface (ranging from 0.9 to 2.5), depending on the identity of A and B. (4) Metal oxide surface reconstruction under an electric field and exposure to acidic and alkaline media has recently gained increased attention in electrocatalysis, such as in the oxygen evolution reaction (OER); (5,6) however, in this Viewpoint we focus on the impact of surface reconstruction on thermal catalysis, a critical enduring research theme with ongoing challenges. Here, we start showcasing approaches to characterize surface reconstruction at the topmost surface layer, such as low-energy ion scattering (LEIS), discussing advantages and limitations. Next, we connect characterization of surface reconstruction to site-specific kinetic analysis, enabled via steady-state isotopic transient kinetic analysis (SSITKA), and we express our viewpoint on building structure–performance relationships by deeply understanding reconstructed surfaces. Later, we comment on the potential of tuning surface reconstruction to enhance catalytic performance. Finally, we explore the interplay between surface reconstruction and the “intelligent behavior”.

alcohol conversion↗

DOE OSTI2026

Studying the SBND Cathode Structure

The Short-Baseline Near Detector (SBND) is a Liquid Argon Time Projection Chamber (LArTPC) located at Fermilab. It utilizes electrons ionized by passing particles inside the detector to create 3D reconstructions of interactions. This is achieved by drifting ionized electrons towards the instrumented wire planes. Structurally, the cathode can be mapped using cosmic ray muons by using information of their trajectories and their timing. This study shows that the cathode has rich structure. Though preliminary, this work shows evidence of non-negligible effects and warrants further investigation of these structures which could lead to improved detector simulations and more reliable event reconstructions.

Cataldo, Aedan [Notre Dame U.]↗

NASA NTRS1979

State and model error estimation for distributed parameter systems

In-flight estimation of large structure model errors in order to detect inevitable deficiencies in large structure controller/estimator models is discussed. Such an estimation process is particularly applicable in the area of shape control system design required to maintain a prescribed static structural shape and, in addition, suppress dynamic disturbances due to the vehicle vibrational modes. The paper outlines a solution to the problem of static shape estimation where the vehicle shape must be reconstructed from a set of measurements discretely located throughout the structure. The estimation process is based on the principle of least-squares that inherently contains the definition and explicit computation of model error estimates that are optimal in some sense. Consequently, a solution is provided for the problem of estimation of static model errors (e.g., external loads). A generalized formulation applicable to distributed parameters systems is first worked out and then applied to a one-dimensional beam-like structural configuration.

Rodriguez, G.↗

DOE OSTI2024

AlphaFold -assisted structure determination of a bacterial protein of unknown function using X-ray and electron crystallography

Macromolecular crystallography generally requires the recovery of missing phase information from diffraction data to reconstruct an electron-density map of the crystallized molecule. Most recent structures have been solved using molecular replacement as a phasing method, requiring an a priori structure that is closely related to the target protein to serve as a search model; when no such search model exists, molecular replacement is not possible. New advances in computational machine-learning methods, however, have resulted in major advances in protein structure predictions from sequence information. Methods that generate predicted structural models of sufficient accuracy provide a powerful approach to molecular replacement. Taking advantage of these advances, AlphaFold predictions were applied to enable structure determination of a bacterial protein of unknown function (UniProtKB Q63NT7, NCBI locus BPSS0212) based on diffraction data that had evaded phasing attempts using MIR and anomalous scattering methods. Using both X-ray and micro-electron (microED) diffraction data, it was possible to solve the structure of the main fragment of the protein using a predicted model of that domain as a starting point. The use of predicted structural models importantly expands the promise of electron diffraction, where structure determination relies critically on molecular replacement.

molecular replacement↗

DOE OSTI2021

Interface-induced sign reversal of the anomalous Hall effect in magnetic topological insulator heterostructures

The Berry phase picture provides important insights into the electronic properties of condensed matter systems. The intrinsic anomalous Hall (AH) effect can be understood as the consequence of non-zero Berry curvature in momentum space. Here, we fabricate TI/magnetic TI heterostructures and find that the sign of the AH effect in the magnetic TI layer can be changed from being positive to negative with increasing the thickness of the top TI layer. Our first-principles calculations show that the built-in electric fields at the TI/magnetic TI interface influence the band structure of the magnetic TI layer, and thus lead to a reconstruction of the Berry curvature in the heterostructure samples. Based on the interface-induced AH effect with a negative sign in TI/V-doped TI bilayer structures, we create an artificial “topological Hall effect”-like feature in the Hall trace of the V-doped TI/TI/Cr-doped TI sandwich heterostructures. Our study provides a new route to create the Berry curvature change in magnetic topological materials that may lead to potential technological applications.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Scalable 3D reconstruction for X-ray single particle imaging with online machine learning

X-ray free-electron lasers offer unique capabilities for measuring the structure and dynamics of biomolecules, helping us understand the basic building blocks of life. Notably, high-repetition-rate free-electron lasers enable single particle imaging, where individual, weakly scattering biomolecules are imaged under near-physiological conditions with the opportunity to access fleeting states that cannot be captured in cryogenic or crystallized conditions. Existing X-ray single particle reconstruction algorithms, which estimate the particle orientation for each image independently, are slow and memory-intensive when handling the massive datasets generated by emerging free-electron lasers. Here, we introduce X-RAI (X-Ray single particle imaging with Amortized Inference), an online reconstruction framework that estimates the structure of 3D macromolecules from large X-ray single particle datasets. X-RAI consists of a convolutional encoder, which amortizes pose estimation over large datasets, as well as a physics-based decoder, which employs an implicit neural representation to enable high-quality 3D reconstruction in an end-to-end, self-supervised manner. We demonstrate that X-RAI achieves state-of-the-art performance for small-scale datasets in simulation and challenging experimental settings and demonstrate its unprecedented ability to process large datasets containing millions of diffraction images in an online fashion. These abilities signify a paradigm shift in X-ray single particle imaging towards real-time reconstruction.

Computer science↗

DOE OSTI2023

Towards resolving protein structures at the atomic scale using atom probe tomography

In the field of Structural Biology, Atom Probe Tomography (APT) is in the nascent stages of development wherein coarse-grained visuals of proteins have been captured. The characterization of organic samples or biomolecules through the technique is currently limited to the detection of a few dominant signatures. The problem of indecipherable characterization can inherently be traced back to multiple forms of technique-specific responses to organic samples and consequent triggers leading to organic-sample and sample-medium interactions. While it is possible for captured manifestations of protein reconstructions to seemingly appear intact from a basic visual purview, the parameter-protein associative responses throughout the structure as a direct consequence of the inherent workings of the technique (until harmonized with organic sample complexity and behavior) and field evaporation-based factors make non-aberrative atomic associations infeasible. The work focused on identifying and theorizing the (above stated and other) fundamental mechanisms that stronghold the study of intricate atomic to higher order associations in proteins through APT. Attempts at structure elucidation of the cryogenic sample under study, through indirect associations (and methods) based on other imaging techniques, further revealed the distinct and highly distortive nature at the atomic scale deterring structural tunability and thus characterization of APT based cryogenic samples under analysis. As a direct counter to the atomic scale characterization problem, by taking the experiment-specific uncertainties, and probable APT-centric organic sample-based variabilities into account, a basic result is extracted and presented. Through mass-spectrometric and computational analysis, specific individual amino acids (Sulfur-containing protein-bound amino acids) in proteins and aspects of protein structure (probable backbone fragments, partial sequence - partial backbone portions) have been identified and characterized. Under analysis considerations, a few of the simplest known and easily inferable segments that favor structural deteriorations in the reconstructions are stated. Additionally, to overcome technique-specific deterrents to the characterization of biomolecules in cryogenic sample medium, the development of a protein-labeling strategy tailored to APT is suggested.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2019

Reconstruction of the Bi 2 Sr 2 CaCu 2 O 8 + δ Fermi surface

The effects of structural supermodulation with the period $λ ≈ 26$ Å along the $b$ axis of Bi 2 Sr 2 CaCu 2 O 8 + δ have been observed in photoemission studies from the early days as the presence of “diffraction replicas” of the intrinsic electronic structure. Although predicted to affect the electronic structure of the Cu-O plane, the influence of supermodulation potential on Cu-O electrons has never been observed in photoemission. In the present study, we clearly see the effects on the Bi 2 Sr 2 CaCu 2 O 8 + δ electronic structure; we observe a hybridization of the intrinsic bands with the supermodulation replica bands in the form of avoided crossings and a corresponding reconstruction of the Fermi surface. We estimate the hybridization gap, $2Δ_h ~ 25$ meV, in the slightly underdoped samples. The hybridization weakens with doping and the anticrossing can no longer be resolved in strongly overdoped samples. In contrast, the “shadow” replica, shifted by ($π , π$) , is found not to hybridize with the original bands within our detection limits.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Abrupt orthorhombic relaxation in compressively strained ultrathin SrRuO 3 films

Lattice structure can dictate electronic and magnetic properties of a material. Especially, reconstruction at a surface or heterointerface can create properties that are fundamentally different from those of the corresponding bulk material. In this work, we have investigated the lattice structure on the surface and in the thin films of epitaxial SrRuO 3 with the film thickness up to 22 pseudo-cubic unit cells (u.c.), using the combination of surface sensitive low energy electron diffraction and bulk sensitive scanning transmission electron microscopy. Our analysis indicates that, in contrast to many perovskite oxides, the RuO6 tilt and rotational distortions appear even in single unit cell SrRuO 3 thin films on cubic SrTiO 3 , while the full relaxation to the bulk-like orthorhombic structures takes 3-4 u.c. from the interface for thicker films. Yet the TiO 6 octahedra of the substrate near the interface with SrRuO 3 films show no sign of distortion, unlike those near the interface with CaRuO 3 films. Two orthogonal in-plane rotated structural domains are identified. These octahedral distortions are essential for the understanding of the thickness dependent transport and magnetism in ultrathin films.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Automation of Laser Plasma Focused Ion Beam Microscopy for Next-Gen Energy Materials

Automation can revolutionize the use of ultrafast laser ablation and plasma-focused ion beam (PFIB) techniques for high-throughput, reproducible cross-sectioning and various sample preparation in materials characterization. As these methods become essential for analyzing complex energy materials and next-generation devices, efficient, standardized workflows are needed to minimize variability and enhance precision. This work highlights our advancements in developing automated processes for sample preparation that integrates machine learning, workflow optimization, and large-scale data acquisition to improve efficiency and scalability in applications such as electrolyzers, photovoltaic cells, and microelectronics. To streamline cross-sectioning and lamella fabrication, we have implemented fully automated workflows that standardize laser ablation and PFIB milling sequences. These workflows incorporate pre-programmed protocols for material removal, alignment, and thinning, reducing user intervention and ensuring consistency across different sample types. Machine learning algorithms further enhance automation by predicting optimal milling strategies and adapting parameters based on material properties and sectioning requirements. This approach significantly improves throughput while maintaining the structural integrity of prepared samples for high-resolution imaging and analysis, including transmission electron microscopy. Beyond sample preparation, our automation platform enables the acquisition of large, high-resolution datasets through serial sectioning, image alignment, and 3D reconstruction. These automated routines facilitate multi-scale characterization, capturing structural and compositional details from the nanoscale to the device level. By reducing variability and increasing efficiency, our automated approach enhances defect analysis, failure diagnostics, and process optimization, accelerating advancements in materials research and device engineering.

36 MATERIALS SCIENCE↗

NASA NTRS1993

Mathmatical modeling for diffractive optics

We consider a 'diffractive optic' to be a biperiodic surface separating two half-spaces, each having constant constitutive parameters; within a unit cell of the periodic surface and across the transition zone between the two half-spaces, the constitutive parameters can be a continuous, complex-valued function. Mathematical models for diffractive optics have been developed, and implemented as numerical codes, both for the 'direct' problem and for the 'inverse' problem. In problems of the 'direct' class, the diffractive optic is specified, and the full set of Maxwell's equations is cast in a variational form and solved numerically by a finite element approach. This approach is well-posed in the sense that existence and uniqueness of the solution can be proved and specific convergence conditions can be derived. An example of a metallic grating at a Wood anomaly is presented as a case where other approaches are known to have convergence problems. In problems of the 'inverse' class, some information about the diffracted field (e.g., the far-field intensity) is given, and the problem is to find the periodic structure in some optimal sense. Two approaches are described: phase reconstruction in the far-field approximation; and relaxed optimal design based on the Helmholtz equation. Practical examples are discussed for each approach to the inverse problem, including array generators in the far-field case and antireflective structures for the relaxed optimal design.

Dobson, David↗

NASA NTRS2012

Longitudinal Differences of Ionospheric Vertical Density Distribution and Equatorial Electrodynamics

Accurate estimation of global vertical distribution of ionospheric and plasmaspheric density as a function of local time, season, and magnetic activity is required to improve the operation of space-based navigation and communication systems. The vertical density distribution, especially at low and equatorial latitudes, is governed by the equatorial electrodynamics that produces a vertical driving force. The vertical structure of the equatorial density distribution can be observed by using tomographic reconstruction techniques on ground-based global positioning system (GPS) total electron content (TEC). Similarly, the vertical drift, which is one of the driving mechanisms that govern equatorial electrodynamics and strongly affect the structure and dynamics of the ionosphere in the low/midlatitude region, can be estimated using ground magnetometer observations. We present tomographically reconstructed density distribution and the corresponding vertical drifts at two different longitudes: the East African and west South American sectors. Chains of GPS stations in the east African and west South American longitudinal sectors, covering the equatorial anomaly region of meridian approx. 37 deg and 290 deg E, respectively, are used to reconstruct the vertical density distribution. Similarly, magnetometer sites of African Meridian B-field Education and Research (AMBER) and INTERMAGNET for the east African sector and South American Meridional B-field Array (SAMBA) and Low Latitude Ionospheric Sensor Network (LISN) are used to estimate the vertical drift velocity at two distinct longitudes. The comparison between the reconstructed and Jicamarca Incoherent Scatter Radar (ISR) measured density profiles shows excellent agreement, demonstrating the usefulness of tomographic reconstruction technique in providing the vertical density distribution at different longitudes. Similarly, the comparison between magnetometer estimated vertical drift and other independent drift observation, such as from VEFI onboard Communication/Navigation Outage Forecasting System (C/NOFS) satellite and JULIA radar, is equally promising. The observations at different longitudes suggest that the vertical drift velocities and the vertical density distribution have significant longitudinal differences; especially the equatorial anomaly peaks expand to higher latitudes more in American sector than the African sector, indicating that the vertical drift in the American sector is stronger than the African sector.

total electron content↗

DOE OSTI2020

Structure of the (110) Ln ScO 3 ( Ln =Gd,Tb,Dy) surfaces

The surface reconstruction on the (110) surface of LnScO 3 (Ln=Gd,Tb,Dy) has been investigated using x-ray photoelectron spectroscopy, atomic force microscopy, and transmission electron diffraction coupled with higher-level density-functional theory methods. The experimental techniques generate constraints on the surface chemistry and structure that are used to inform the theoretical comparison of a number of potential surface structures. The resulting structure is then compared to experimental aberration-corrected transmission electron microscopy results using multislice simulation. The surfaces of both single-crystalline substrates and hydrosauna synthesized nanoparticles exhibit a Sc-rich double layer with a Sc 3 O 4 termination.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Microstructural Characterization of Nb$_3$Sn Thin Films Using FIB Tomography

The accelerating gradient of N b3Sn superconducting radiofrequency (SRF) cavities is currently limited, and the underlying cause remains an open question in the field. One leading hypothesis attributes this limitation to the presence of tin-deficient regions within the N b3Sn coating, which can suppress the superheating field. Due to the relatively large coherence length of N b3Sn, defects near the surface may significantly interact with the RF field. However, these subsurface defects have proven difficult to characterize. This research aims to investigate the structure and distribution of subsurface Sn deficient regions to better understand their influence on cavity performance. We employ focused ion beam (FIB) tomography to analyze the subsurface microstructure of N b3Sn thin films. This technique enables threedimensional reconstruction of both the tin distribution and the grain structure within the film. By correlating Sn content with grain structure, we find that Sn deficient regions are more prevalent that previously thought. However, the Sn deficient regions are consistently located below the surface of the film where RF fields are strongly attenuated by supercurrent screening and are likely not a limiting factor for cavity performance

Viklund, Eric [Fermilab]↗

DOE OSTI2026

Is the Matrix Completion of Reduced Density Matrices Unique?

Reduced density matrices are central to describing observables in many-body quantum systems. In electronic structure theory, the two-particle reduced density matrix (2-RDM) suffices to determine the energy and other key properties. Recent work has used matrix completion, leveraging the low-rank structure of RDMs and approximate theoretical models, to reconstruct the 2-RDM from partial data and thus reduce the computational cost. However, matrix completion is, in general, an under-determined problem. Revisiting Rosina’s theorem (Rosina, M. Queen’s Papers on Pure and Applied Mathematics , 1968, No. 11, 369), we here show that the matrix completion is unique under certain conditions, identifying the subset of 2-RDM elements that enables its exact reconstruction from incomplete information. Building on this, we introduce a hybrid quantum–stochastic algorithm that achieves exact matrix completion, demonstrated through applications to the Fermi–Hubbard model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Scanning tunneling microscopy study of epitaxial Fe 3 GeTe 2 monolayers on Bi 2 Te 3

Abstract Introducing magnetism to the surface state of topological insulators, such as Bi 2 Te 3 , can lead to a variety of interesting phenomena. We use scanning tunneling microscopy (STM) to study a single quintuple layer (QL) of the van der Waals magnet Fe 3 GeTe 2 (FGT) that is grown on Bi 2 Te 3 via molecular beam epitaxy. STM topographic images show that the FGT grows as free-standing islands on Bi 2 Te 3 and outwards from Bi 2 Te 3 steps. Atomic resolution imaging shows triangular lattices of 390 ± 10 pm for FGT and 430 ± 10 pm for Bi 2 Te 3 , consistent with the respective bulk crystals. A moiré pattern is observed on FGT regions with a periodicity of 4.3 ± 0.4 nm that can be attributed solely to this lattice mismatch and thus indicates zero rotational misalignment. While most of the surface is covered by a single QL of the FGT, there are small double QL regions, as well as regions with distinct chemical terminations due to an incomplete QL. The most common partial QL surface termination is the FeGe layer, in which the top two atomic layers are missing. This termination has a distinctive electronic structure and a 3 x 3 R 30 ∘ reconstruction overlaid on the moiré pattern in STM images. Magnetic circular dichroism measurements confirm these thin FGT films are ferromagnetic withT C ∼190 K.

Materials Science↗