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At least 235 records · Page 13

Disentangling Ferroelectric Wall Dynamics and Identification of Pinning Mechanisms via Deep Learning

Field-induced domain-wall dynamics in ferroelectric materials underpins multiple applications ranging from actuators to information technology devices and necessitates a quantitative description of the associated mechanisms including giant electromechanical couplings, controlled nonlinearities, or low coercive voltages. While the advances in dynamic piezoresponse force microscopy measurements over the last two decades have rendered visualization of polarization dynamics relatively straightforward, the associated insights into the local mechanisms have been elusive. This work explores the domain dynamics in model polycrystalline materials using a workflow combining deep-learning-based segmentation of the domain structures with nonlinear dimensionality reduction using multilayer rotationally invariant autoencoders (rVAE). The former allows unambiguous identification and classification of the ferroelectric and ferroelastic domain walls. Here, the rVAE discovers the latent representations of the domain wall geometries and their dynamics, consequently providing insight into the intrinsic mechanisms of polarization switching, that can further be compared to simple physical models. The rVAE disentangles the factors affecting the pinning efficiency of ferroelectric walls, offering insights into the correlation of ferroelastic wall distribution and ferroelectric wall pinning.

36 MATERIALS SCIENCE↗

Constraints on directionality effect of nuclear recoils in a liquid argon time projection chamber

The direct search for dark matter in the form of weakly interacting massive particles (WIMP) is performed by detecting nuclear recoils produced in a target material from the WIMP elastic scattering. The experimental identification of the direction of the WIMP-induced nuclear recoils is a crucial asset in this field, as it enables unmistakable modulation signatures for dark matter. The Recoil Directionality (ReD) experiment was designed to probe for such directional sensitivity in argon dual-phase time projection chambers (TPC), that are widely considered for current and future direct dark matter searches. The TPC of ReD was irradiated with neutrons at the INFN Laboratori Nazionali del Sud. Data were taken with nuclear recoils of known directions and kinetic energy of 72 keV, which is within the range of interest for WIMP-induced signals in argon. The direction-dependent liquid argon charge recombination model by Cataudella et al. was adopted and a likelihood statistical analysis was performed, which gave no indications of significant dependence of the detector response to the recoil direction. The aspect ratio R of the initial ionization cloud is $R < 1.072$ with 90 % confidence level.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

A section 110 evaluation of the 10,500-foot blast line civil effects structures and military trenches associated with the apple-2 test, area 1, nevada national security site, nye county, nevada

The U.S. Department of Energy, National Nuclear Security Administration Nevada Field Office (NNSA/NFO) has tasked Desert Research Institute (DRI) with identifying and evaluating additional resources that contribute to the significance of the Apple-2 Historic District as part of a Section 110 effort. Apple-2 was a 1955 atmospheric test in which the Federal Civil Defense Administration (FCDA) conducted an extensive civil effects program named Operation Cue. The objective of Operation Cue was to understand the blast and thermal effects of the test by using a simulated community of residential buildings, industrial structures, utilities, and commercial equipment arranged at various distances from ground zero (GZ). Military operations conducted by the Department of Defense (DoD) as part of the Desert Rock VI exercise were also associated with the Apple-2 test. The Apple-2 Historic District was originally defined in 2000 by Johnson and Edwards as 15 highly visible contributing elements dispersed across the landscape. Since its original recording, DRI has conducted additional archival research and this report details the identification and evaluation results of testing-related material remains at a distance of 10,500 ft from the Apple-2 GZ. Between 2017 and 2020, DRI conducted fieldwork at 10,500 ft from the Apple-2 GZ, revisited previously recorded contributing elements, and identified and evaluated newly recorded resources associated with Operation Cue as well as DoD operations. In total, DRI revisited or newly identified 15 principal resources. Of these, 13 are located within the historic district and contribute to the district’s significance. A set of military trenches and the associated material remains are discontiguous from the district, but also contribute to the district’s significance.

54 ENVIRONMENTAL SCIENCES↗

Investigating Low Loss Substrates for Improved Qubit Coherence Times

Superconducting qubits are sensitive to dielectric losses from substrates, making the identification, optimization, and preparation of low-loss materials essential for enhancing qubit coherence times. In this work, we utilize Nb superconducting radio-frequency (SRF) cavities as a high-precision measurement tool to study the dielectric loss tangent of substrates with parts-per-billion sensitivity. This technique enables temperature- and field-resolved measurements, providing deep insights into the behavior of candidate materials such as sapphire and silicon. We explore the impact of substrate preparation techniques, examining how surface treatments and cleaning protocols influence dielectric loss. These studies highlight both the microscopic origins of loss in these substrates and the critical role of preparation methods, helping to identify key materials and processes that minimize dielectric loss, crucial for improving qubit performance.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Quantitative multi-image analysis in metals research

Abstract Quantitative multi-image analysis (QMA) is the systematic extraction of new information and insight through the simultaneous analysis of multiple, related images. We present examples illustrating the potential for QMA to advance materials research in multi-image characterization, automatic feature identification, and discovery of novel processing-structure–property relationships. We conclude by discussing opportunities and challenges for continued advancement of QMA, including instrumentation development, uncertainty quantification, and automatic parsing of literature data. Graphical abstract

36 MATERIALS SCIENCE↗

Quantum Chemistry Calculations for Metabolomics

A primary goal of metabolomics and exposomics studies is to fully characterize the small molecule composition of complex biological and environmental samples. However, despite advances in analytical technologies over the past two decades, the majority of small molecules in complex samples are not readily identifiable due to the immense structural and chemical diversi-ty present within the metabolome and exposome. Current gold-standard identification methods rely on reference libraries built using authentic chemical materials (“standards”), which are not available for most molecules. Computational quantum chemis-try methods, which can be used to calculate chemical properties that are then measured by analytical platforms, offer an alter-native route for building reference libraries, i.e., in silico libraries for “standards-free” identification. In this review, we cover the major roadblocks currently facing metabolomics and discuss applications where quantum chemistry calculations offer a solu-tion. Several successful examples for nuclear magnetic resonance spectroscopy, ion mobility spectrometry, infrared spectros-copy, and mass spectrometry methods are reviewed. Finally, we consider current best practices, sources of error, and provide an outlook for quantum chemistry calculations in metabolomics and exposomics studies. We expect this review will inspire researchers in the field of small molecule identification to accelerate adoption of in silico methods for generation of reference libraries and to add quantum chemistry calculations as another tool at their disposal to characterize complex samples.

Metabolism↗

Computer program product for classifying materials

Systems and methods for classifying materials utilizing one or more sensor systems, which may implement a machine learning system in order to identify or classify each of the materials, which may then be sorted into separate groups based on such an identification or classification. The machine learning system may utilize a neural network, and be previously trained to recognize and classify certain types of materials.

Kumar, Nalin↗

A foundation model for non-destructive defect identification from vibrational spectra

Defects are ubiquitous in solids and strongly influence materials’ functional properties. However, non-destructive characterization and quantification of defects, especially when multiple types coexist, remain a long-standing challenge. Here, we introduce DefectNet, a foundation machine learning model that predicts the chemical identity and concentration of substitutional point defects with multiple coexisting elements directly from vibrational spectra, specifically phonon density-of-states (PDoS). Trained on over 16,000 simulated spectra from 2,000 semiconductors, DefectNet employs a tailored attention mechanism to identify up to six distinct defect elements at concentrations ranging from 0.2% to 25%. The model generalizes well to unseen crystals across 56 elements and can be fine-tuned on experimental data. Validation using inelastic scattering measurements of SiGe alloys and MgB 2 superconductor demonstrates its accuracy and transferability. Furthermore, our work establishes vibrational spectroscopy as a viable, non-destructive probe for bulk point defect quantification, and highlights the promise of foundation models in data-driven defect engineering.

artificial intelligence↗

Failure Modes and Effects Analysis of Biorefinery Pathways

This talk provides an overview of failure modes and effects analysis (FMEA) development and implementation as a systematic criticality and risk assessment tool for biorefinery pathways within the FCIC. This supports a quality by design (QbD) approach, and this talk provides a high-level overview of the results for the FMEA evaluation focused on the generation of pine residue materials for high-temperature pyrolysis conversion. the FMEA interviews included two approaches. The first approach was based around the entire system of unit operations giving a wholistic system level view. The second approach used detailed interviews from individual unit operation within the system allowing for specific failures for individual system components. These two approaches provide different resolutions of information about the reliability and risk. The FMEA results focused on failures associated with meeting critical quality attributes (CQAs) identified for the high temperature conversion of loblolly pine residues and were supplemented with experimental data supporting process upsets and reliability also collected within the consortium. Estimations of risk scores for meeting each given CQA specification, identification of the impacts for not meeting a CQA specification, capturing causes associated with material attributes and process parameters for each failure, identification of current detection methods, and speculation of potential mitigation strategies for decreasing a failure’s risk score were gathered through the FMEA interviews, and were combined to understand the overall process risk metrics and where technology, process, and knowledge improvements are needed in order to de-risk emerging biorefineries.

09 BIOMASS FUELS↗

Application of electron backscatter diffraction techniques to quantify effects of aging on sub-grain and spatial heterogeneity in NMC cathodes

Identification and evaluation of structural heterogeneity in spent cathode materials is crucial to developing appropriate remediation strategies for novel recycling processes. Native heterogeneities may be exacerbated during the cell's operational lifetime, as sub-particle-scale variations induce anisotropic expansion and contraction upon cycling. Structural transformations resulting from repeated cycling and calendar aging predominantly occur at the secondary particle surface and at the grain boundaries (GBs) between primary particles. However, the diffusion and stress build up around and across GBs are poorly understood. In this study, electron backscatter diffraction (EBSD) is employed to track sub-grain lattice structure across a statistically relevant number of Li(Ni0.33Mn0.33Co0.33)O2 (NMC-111) particles. Specifically, differences in lattice misorientation – measured as the deviation from the grain's average orientation – are tracked as a function of position within the electrode (near current collector, middle, and near separator) and as a function of electrochemical cycling. Further, a novel method of structural analysis is developed, offering insight into sub-grain diffusion behavior by comparing lattice misorientation near the grain boundary versus in the grain bulk. The present results suggest that electrode-scale spatial heterogeneity in lattice structure is induced by initial manufacturing conditions, and that radial gradients in lattice misorientation evolve at the primary particle scale with repeated electrochemical cycling.

25 ENERGY STORAGE↗

AutoEMX v1.

The invention consists in the full automation of compositional analysis of inorganic powder samples by scanning electron microscopy (SEM) with energy-dispersive X-ray spectroscopy (EDS). The measurements and analysis are controlled via python-based software, Auto-SEMEDS. Auto-SEMEDS fully automates the SEM-EDS measurements, and analyses the collected data via the use of machine-learning (ML) algorithms, which have never been used before for such scope. Auto-SEMEDS enables the identification in fully-automated fashion of the individual material phases present in a powder sample. Similar technologies, such as commercial SEM-EDS software, can automatically classify particles based on their composition, but they have significant limitations. These solutions typically provide inaccurate composition measurements and struggle to identify single phases in lab samples, where phases are often closely intermixed. In contrast, Auto-SEMEDS achieves unprecedented accuracy in composition measurements of powder samples, and furthermore leverages machine learning algorithms to effectively discern intermixed phases. Notably, while previous studies have demonstrated accurate measurements on individual particles, Auto-SEMEDS stands out by successfully analyzing mixture of different phases, a capability that has not been reported in the literature until now.

Giunto, Andrea [Lawrence Berkeley National Laborat↗

Emergent orbital magnetization in Kitaev quantum magnets

Unambiguous identification of the Kitaev quantum spin liquid (QSL) in materials remains a huge challenge despite many encouraging signs from various measurements. To facilitate the experimental detection of the Kiteav QSL, here we propose to use remnant charge response in Mott insulators hosting QSL to identify the key signatures of QSL. We predict an emergent orbital magnetization in a Kitaev system in an external magnetic field. The direction of the orbital magnetization can be flipped by rotating the external magnetic field in the honeycomb plane. The orbital magnetization is demonstrated explicitly through a detailed microscopic analysis of the multiorbital Hubbard-Kanamori Hamiltonian and also supported by a phenomenological picture. We first derive the localized electrical loop current operator in terms of the spin degrees of freedom. Thereafter, utilizing the Majorana representation, we estimate the loop currents in the ground state of the chiral Kitaev QSL state, and obtain the consequent current textures, which are responsible for the emergent orbital magnetization. Finally, we discuss the possible experimental techniques to visualize the orbital magnetization which can be considered as the signatures of the underlying excitations.

36 MATERIALS SCIENCE↗

Battery500 Consortium: Development of High-Capacity Cathodes and Robust Solid Electrolytes

The goal off this EERE-BMR-Battery 500 consortium project was to provide the supporting science and to lead the Keystone 1 project. Key findings include: identification of 1st cycle loss of high nickel NMC materials as a major opportunity to increase the capacity of these cathode materials. The selective use of substituents and surface coatings was identified as a potential way of decreasing the 1st cycle loss and in increasing capacity retention. Niobium at around the 1% level was found to be optimum. In addition, operando DSC was utilized to scope out the stability range of electrolytes developed by the Battery 500 team.

25 ENERGY STORAGE↗

Progress on Associated-Particle Imaging Algorithms, 2022

The present work describes progress on developing imaging algorithms that use fast neutron signatures acquired using the associated-particle imaging (API) method. The present work complements ongoing work to develop neutron source and detector hardware to enable field inspection by investigating algorithms that are capable of discriminating among critical materials or extracting three-dimensional (3D) geometrical information from single-sided or transmission measurements. The present work is divided into three approaches: 1.Iterative reconstruction of inelastic gamma-ray emissions to perform 3D time-of-flight (TOF) imaging in a single view in either transmission or backscatter configurations. Iterative reconstruction enables image resolution better than the inherent TOF resolution. 2.Decomposition of registered neutron and x-ray radiographs into an assumed material list for each pixel in the image. 3.Material identification using full spectral analysis that includes the emergent neutron and gamma ray energies, times, and angles. Progress for each approach is summarized for fiscal year (FY) 2022.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Feedstock-Conversion Interface Consortium: Failure Mode and Effects Analysis Summary Report (FY2022)

This report provides an overview of the development of failure modes and effects analysis (FMEA) and its implementation as a systematic criticality and risk assessment tool supporting a quality by design (QbD) approach for FCIC research. This report also provides a high-level overview of the results for the FMEA evaluation of two feedstock preprocessing system configurations: (1) generation of pine residue materials for high-temperature pyrolysis conversion and (2) generation of corn stover materials for low-temperature conversion using deacetylation and disc mechanical refining pretreatment for fermentation to hydrocarbons. For the results presented in this report, our FMEA interviews included two approaches. The first approach was to perform FMEA interviews for the entire system of unit operations giving a wholistic system level view. The second approach consisted of detailed interviews for each individual unit operation within the system allowing for a “deep dive” into the specific failures for the individual components within the configuration. These two approaches provide different resolutions of information. The FMEA results of this report were focused on failures associated with meeting critical quality attributes (CQAs) identified for the target conversion processes for each processed feedstock type. The information gathered through the FMEA interviews include estimations of risk scores for meeting each given CQA specification, identification of the impacts for not meeting a CQA specification, capturing causes associated with material attributes and process parameters for each failure, identification of current detection methods, and speculation of potential mitigation strategies for decreasing a failure’s risk score. The complete results of all FMEA interviews are provided in the Appendices of this report.

09 BIOMASS FUELS↗

Failure Mode and Effects Analysis Summary Report

This report provides an overview of the development of failure modes and effects analysis (FMEA) and its implementation as a systematic criticality and risk assessment tool supporting a quality by design (QbD) approach for FCIC research. This report also provides a high-level overview of the results for the FMEA evaluation of two feedstock preprocessing system configurations: (1) generation of pine residue materials for high-temperature pyrolysis conversion and (2) generation of corn stover materials for low-temperature conversion using deacetylation and disc mechanical refining pretreatment for fermentation to hydrocarbons. For the results presented in this report, our FMEA interviews included two approaches. The first approach was to perform FMEA interviews for the entire system of unit operations giving a wholistic system level view. The second approach consisted of detailed interviews for each individual unit operation within the system allowing for a “deep dive” into the specific failures for the individual components within the configuration. These two approaches provide different resolutions of information. The FMEA results of this report were focused on failures associated with meeting critical quality attributes (CQAs) identified for the target conversion processes for each processed feedstock type. The information gathered through the FMEA interviews include estimations of risk scores for meeting each given CQA specification, identification of the impacts for not meeting a CQA specification, capturing causes associated with material attributes and process parameters for each failure, identification of current detection methods, and speculation of potential mitigation strategies for decreasing a failure’s risk score. The complete results of all FMEA interviews are provided in the Appendices of this report.

conversion↗

Generation of macro- and microplastic databases by high-throughput FTIR analysis with microplate readers

Abstract FTIR spectral identification is today’s gold standard analytical procedure for plastic pollution material characterization. High-throughput FTIR techniques have been advanced for small microplastics (10–500 µm) but less so for large microplastics (500–5 mm) and macroplastics (> 5 mm). These larger plastics are typically analyzed using ATR, which is highly manual and can sometimes destroy particles of interest. Furthermore, spectral libraries are often inadequate due to the limited variety of reference materials and spectral collection modes, resulting from expensive spectral data collection. We advance a new high-throughput technique to remedy these problems using FTIR microplate readers for measuring large particles (> 500 µm). We created a new reference database of over 6000 spectra for transmission, ATR, and reflection spectral collection modes with over 600 plastic, organic, and mineral reference materials relevant to plastic pollution research. We also streamline future analysis in microplate readers by creating a new particle holder for transmission measurements using off-the-shelf parts and fabricating a nonplastic 96-well microplate for storing particles. We determined that particles should be presented to microplate readers as thin as possible due to thick particles causing poor-quality spectra and identifications. We validated the new database using Open Specy and demonstrated that additional transmission and reflection spectra reference data were needed in spectral libraries. Graphical abstract

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Robust Data-Driven Approach for Mechanical Serial Sectioning

Mechanical serial sectioning (MSS) provides detailed microstructural information across large length scales. By repeatedly removing thin layers of material and imaging the exposed surface, a 3D representation of a specimen’s internal structure can be constructed, enabling failure analysis and feature identification that are otherwise inaccessible via conventional 2D or nondestructive evaluation techniques. Achieving consistent and accurate material removal can be challenging due to system variability, requiring an experienced operator to manually adjust parameters, prolonging data collection times and necessitating post-processing routines to standardize the data. Here, to address these challenges, this paper presents the employment of a one-step model predictive control (MPC) framework tailored to a run-to-run (R2R) controller. The R2R-MPC controller automates the parameter selection process, improving the consistency of material removal through iterative feedback for disturbance rejection and accurate tracking of the target removal rate. Using a data-driven approach, the controller robustly adapts to changing material characteristics. The effectiveness of the R2R-MPC controller is demonstrated through simulation and experimental results and compared to previous data collection procedures.

3D Materials Science↗