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DOE OSTI2020

Compiler and Runtime Approaches to Enable Large-Scale Irregular Programs. Final report, July 2013 - July 2019

While regular algorithms, characterized by operations on dense matrices and arrays, have long been the mainstay of scientific, high-performance computing, irregular algorithms, which feature unpredictable accesses to pointer-based data structures, are becoming increasingly common in high performance computing, arising in graph analysis, data mining and visualization, among other domains. Unfortunately, the defining characteristics of irregular applications, their dynamic, unpredictable, data-dependent access patterns and data layouts, make achieving high performance on large scale systems difficult. Scaling applications to peta- and exa-scale requires carefully controlling communication and data movement and placement, an inherently difficult task when access patterns and data layouts are unpredictable! Most irregular applications that attain high performance must be painstakingly hand-written and hand-tuned, with few common principles or paradigms uniting various implementations and easing future development. Despite the increasing importance of irregular applications, there is little programmer knowledge, and even less compiler ability, devoted to optimizing them. This project aims to solve these problems. By allowing programmers to write irregular applications in high level forms, with at most a few annotations highlighting key structural properties, programmers can focus on developing their algorithms and methods. The compiler and run-time system can take on the tedious task of optimizing the application for execution at large scales, and can automatically provide efficient implementations. This will provide portability and ease maintenance for existing irregular applications, but, more importantly, open up whole new domains of computational science to large-scale, high-performance simulation codes.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

Wyandotte Integrated Renewable Energy Strategy (WIRES 2) (Final Technical Report)

Wyandotte Municipal Services (WMS), a Michigan Municipal Utility offering electric generation, transmission & distribution, water filtration & distribution and Broadband/Video sought to deploy a set of renewable energy projects for their Electric Utility that contributed to reducing the City’s environmental and energy impact, provided examples that would encourage businesses and citizens to adopt cleaner energy practices and help WMS meet the required renewable energy standards of the State of Michigan (10% in 2015, 15% in 2021). WMS generates and delivers roughly 280,000 megawatt hours (MWh) of electricity annually to more than 10,000 homes and 1,000 businesses within the City of Wyandotte. The Wyandotte Integrated Renewable Energy Strategy – WIRES 2 resulted in deployment of a set of community-scale micro-wind turbines, evaluation and installation of energy-efficient and low-maintenance light-emitting diode (LED) street lights and park lights in highly visible locations in the City and expansion of the geothermal heating and cooling district that already included residential geothermal systems, to include larger scale business/institutional systems at the Utility’s largest electric customer and at the City Library. Finally, WMS identified the need for job training in energy efficiency and renewable energy technologies to further develop a local skilled workforce in these areas. Partially funded by the grant, the wind turbine project provides a benchmark for WMS, local businesses and residents in the evaluation of utility-scale wind v. micro-wind in an urban environment as a renewable energy strategy. Also partially funded by the grant, the LED project benefited the City of Wyandotte by reducing load on the electric system for the public utility but also reduced City costs for streetlighting, parking lot lighting and park lighting without a compromise in security. The project also resulted in a visual success that has led to additional approvals for non-Grant related LED lighting installations resulting in further reduction in the electric load in the City. Commercial Geothermal installations resulted in the Utility being able to eliminate steam customers who formerly utilized the byproduct of steam from WMS electric production. Due to the reduction in natural gas prices and the overall reduction in market purchased power, it was no longer feasible for WMS to operate its Power Plant as a base load plant and to only operate on a market dispatch philosophy when market prices dictated that WMS could produce electricity cheaper than the market purchase price. This has resulted in fewer operating days for the WMS Power Plant, resulting in less environmental impact. WMS has now completely exited the steam business and the ability to offer a geothermal option to two (2) former steam customers (BASF-Wyandotte and the Bacon Memorial Library) allowed for that. In addition, peak loads have been shaved for these two (2) large customers due to the consistent temperature offered by geothermal heating and cooling, reducing the swings associated with thermostat changes caused by outside temperature changes during extreme high and low temperatures. Finally, energy efficiency and renewable energy college-level classes at Wayne County Community College allowed a group of interested students to pursue studies in those technologies through grant provided tuition, books and course materials. This effort provided a foundation of potential future employees not only for WMS but other energy efficiency/renewable energy employers such as Franklin Energy, a partner with WMS in energy optimization efforts with Wyandotte businesses.

17 WIND ENERGY↗

DOE OSTI2013

Method of particle trajectory recognition in particle flows of high particle concentration using a candidate trajectory tree process with variable search areas

The application relates to particle trajectory recognition from a Centroid Population comprised of Centroids having an (x, y, t) or (x, y, f) coordinate. The method is applicable to visualization and measurement of particle flow fields of high particle. In one embodiment, the centroids are generated from particle images recorded on camera frames. The application encompasses digital computer systems and distribution mediums implementing the method disclosed and is particularly applicable to recognizing trajectories of particles in particle flows of high particle concentration. The method accomplishes trajectory recognition by forming Candidate Trajectory Trees and repeated searches at varying Search Velocities, such that initial search areas are set to a minimum size in order to recognize only the slowest, least accelerating particles which produce higher local concentrations. When a trajectory is recognized, the centroids in that trajectory are removed from consideration in future searches.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Visualization of Thermal and Strain Dynamics in X-ray Optics by Time-Resolved Rocking Curve Imaging

The absorption of intense X-ray pulses from free-electron lasers by X-ray crystal optics triggers rapid thermal and mechanical responses, including lattice compression, expan- sion, and strain-wave propagation, which dynamically modify diffraction conditions and wavefront properties. These effects pose significant challenges for next-generation high- repetition-rate X-ray sources, particularly for crystal monochromators used in XFEL beam- lines and self-seeding. Here, we demonstrate time-resolved rocking curve imaging (TrRCI) of X-ray Bragg optics with high spatial resolution (6.4 μm) and sub-1-μrad angular resolu- tion, enabling direct visualization of lattice dynamics from nanoseconds to microseconds. By combining a high-flux beamline at SPring-8, a scintillator-coupled sCMOS detector, and a synchronized femtosecond laser system, we capture lattice dynamics induced by tran- sient laser heating with a strain sensitivity on the order of 10−6 . Our results reveal transient lattice deformation and the propagation of laser-induced strain waves over millimeter-scale distances. This approach provides experimental benchmarks for understanding heat-load effects in high-repetition-rate X-ray optics.

Source record↗

DOE OSTI2013

Low-Dose Radiation Cataract and Genetic Determinants of Radiosensitivity

The lens of the eye is one of the most radiosensitive tissues in the body. Ocular ionizing radiation exposure results in characteristic, dose related, progressive lens changes leading to cataract formation. While initial, early stages of lens opacification may not cause visual disability, the severity of such changes progressively increases with dose until vision is impaired and cataract extraction surgery may be required. Because of the transparency of the eye, radiation induced lens changes can easily be followed non-invasively over time. Thus, the lens provides a unique model system in which to study the effects of low dose ionizing radiation exposure in a complex, highly organized tissue. Despite this observation, considerable uncertainties remain surrounding the relationship between dose and risk of developing radiation cataract. For example, a growing number of human epidemiological findings suggest significant risk among various groups of occupationally and accidentally exposed individuals and confidence intervals that include zero dose. Nevertheless, questions remain concerning the relationship between lens opacities, visual disability, clinical cataract, threshold dose and/or the role of genetics in determining radiosensitivity. Experimentally, the response of the rodent eye to radiation is quite similar to that in humans and thus animal studies are well suited to examine the relationship between radiation exposure, genetic determinants of radiosensitivity and cataractogenesis. The current work has expanded our knowledge of the low-dose effects of X-irradiation or high-LET heavy ion exposure on timing and progression of radiation cataract and has provided new information on the genetic, molecular, biochemical and cell biological features which contribute to this pathology. Furthermore, findings have indicated that single and/or multiple haploinsufficiency for various genes involved in DNA repair and cell cycle checkpoint control, such as Atm, Brca1 or Rad9, influence cataract development and thus radiosensitivity. These observations have direct applicability to various human populations including accidentally exposed individuals, interventional medical workers, astronauts and nuclear plant workers.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2025

Microreactor Automated Control System Test Bed Digital Architecture for Real-Time, Hardware-in-the-Loop Simulation

This work describes progress made towards the development of a real-time hardware-in-the-loop (HIL) test bed for non-nuclear testing of microreactor control schemes and failure modes. Non-nuclear testing is a crucial step in developing robust control algorithms for managing microreactor dynamics. The creation of an HIL simulation harnesses the realistic dynamics of physical analogue systems while additionally considering the challenges of variable communication delay. This collaborative effort between Oak Ridge National Laboratory and Idaho National Laboratory has resulted in a LabVIEW-based gRPC communication protocol which couples a TRANSFORM Modelica simulation of nuclear components to the ViBRANT physical hardware for realistic feedback and visual representation of control action in real time. A modular python client structure is developed to manage FMU-based Modelica simulation and real-time gRPC communication. HIL testing suggests that the modeled reactor with natural convection molten salt loop coolant configuration responds well to PID control of drum positioning for modulation of reactor core power, however, future efforts will be made to explore the added thermal inertial delay of system level control and downstream demand changes. Development of this platform with a generalized methodology provides a foundation for exploring a variety of reactor configurations and failure modes in rapid order to provide insight into the most effective avenues of study for further research and development.

McConnell, Jono [ORNL] (ORCID:0000000238984741)↗

DOE OSTI2015

Measured daylighting potential of a static optical louver system under real sun and sky conditions

Side-by-side comparisons were made over solstice-to-solstice changes in sun and sky conditions between an optical louver system (OLS) and a conventional Venetian blind set at a horizontal slat angle and located inboard of a south-facing, small-area, clerestory window in a full-scale office testbed. Daylight autonomy (DA), window luminance, and ceiling luminance uniformity were used to assess performance. The performance of both systems was found to have significant seasonal variation, where performance under clear sky conditions improved as maximum solar altitude angles transitioned from solstice to equinox. Although the OLS produced fewer hours per day of DA on average than the Venetian blind, the OLS never exceeded the designated 2000 cd/m2 threshold for window glare. In contrast, the Venetian blind was found to exceed the visual discomfort threshold over a large fraction of the day during equinox conditions. Notably, these peak periods of visual discomfort occurred during the best periods of daylighting performance. Luminance uniformity was analyzed using calibrated high dynamic range luminance images. Under clear sky conditions, the OLS was found to increase the luminance of the ceiling as well as produce a more uniform distribution. Furthermore, compared to conventional venetian blinds, the static optical sunlight redirecting system studied has the potential to significantly reduce the annual electrical lighting energy demand of a daylit space and improve the quality from the perspective of building occupants by consistently transmitting useful daylight while eliminating window glare.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2015

Visualizing nanoscale excitonic relaxation properties of disordered edges and grain boundaries in monolayer molybdenum disulfide

The ideal building blocks for atomically thin, flexible optoelectronic and catalytic devices are two-dimensional monolayer transition metal dichalcogenide semiconductors. Although challenging for two-dimensional systems, sub-diffraction optical microscopy provides a nanoscale material understanding that is vital for optimizing their optoelectronic properties. We use the ‘Campanile’ nano-optical probe to spectroscopically image exciton recombination within monolayer MoS2 with sub-wavelength resolution (60 nm), at the length scale relevant to many critical optoelectronic processes. Moreover, synthetic monolayer MoS2 is found to be composed of two distinct optoelectronic regions: an interior, locally ordered but mesoscopically heterogeneous two-dimensional quantum well and an unexpected ~300-nm wide, energetically disordered edge region. Further, grain boundaries are imaged with sufficient resolution to quantify local exciton-quenching phenomena, and complimentary nano-Auger microscopy reveals that the optically defective grain boundary and edge regions are sulfur deficient. In conclusion, the nanoscale structure–property relationships established here are critical for the interpretation of edge- and boundary-related phenomena and the development of next-generation two-dimensional optoelectronic devices.

36 MATERIALS SCIENCE↗

DOE OSTI2026

GridCoPilot for Thermal Events: An LLM-Based Platform for Power Grid Reliability Analysis

Large Language Models show promise for translating natural language into database queries, but deploying such systems in safety-critical domains requires high reliability. We present an application of GridCoPilot to thermal event analysis (heatwaves and coldwaves) that affect power grid reliability. Our approach uses a LangChain SQL Agent to translate natural language queries into auditable SQL statements, with deterministic visualization routines that parse the structured query results. We introduce structural framing as a design principle, we integrate a NERC-region-level event library with county-level meteorology and decompose the combined data into three relational tables (event metadata, county-level event details, and a county-to-NERC subregion mapping), using prompt-guided joins to direct the model toward correct multi-table queries. For two core analytical patterns (identifying worst events by region and by region-year), the system achieved 100% SQL accuracy across all 16 NERC subregions and both event types (64 queries total). These results validate the approach for target use cases, though performance on diverse natural language formulations requires further investigation. We discuss design trade-offs, failure modes including JSON output truncation, and pathways for extending this approach to other hazard domains.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Exact and Fixed-Point Grover Search with Qudits

Grover's algorithm provides a quadratic speedup for searching unstructured databases and is traditionally implemented with qubits in Hilbert spaces whose dimensions are powers of two. With the advent of quantum platforms utilizing qudits---quantum systems with more than two levels---there is a need to generalize Grover search to these architectures, including heterogeneous systems with qudits of varying dimensions. Here, we present a unified framework for qudit-based Grover search, detailing the construction of oracles and diffusion operators with and without ancilla qubits and generalizing deterministic and fixed-point search variants that ensure exact or bounded success probabilities. We analyze phase-matching techniques and provide explicit circuit decompositions suitable for diverse hardware platforms. We also compare the corresponding trajectories on the Bloch sphere to provide an intuitive visualization of how the different phase choices amplify the target state. These results facilitate flexible, hardware-oriented protocols for implementing Grover search on qudit processors, potentially reducing circuit depth and enhancing success probabilities, thereby offering a practical toolkit for quantum computation and sensing applications leveraging multilevel quantum systems.

Roy, Tanay [Fermilab] (ORCID:000000019442862X)↗

DOE OSTI2021

Antarctic Water Masses and Ice Shelves: Visualizing the Physics

High-resolution simulation of global climate physics enables us to model how the climate may change under a variety of future scenarios. Such simulations produce vast amounts of information and dense datasets. If interrogated in tandem, these datasets can provide holistic, vital information on Earth’s many integrated systems by revealing the manifold interrelated properties of the atmosphere, ocean, and polar ice, framed by real-world terrain in three-dimensional space as they vary over time. To accomplish this, climate scientists have joined with computer scientists and an artist to develop techniques enabling scientists to see these relationships. Finally, the impact of ocean water properties on Antarctic ice shelves illustrates the benefit of this analysis in understanding land ice melt rates and thus sea-level rise.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2015

SLoWPoKES-II: 100,000 WIDE BINARIES IDENTIFIED IN SDSS WITHOUT PROPER MOTIONS

We present the Sloan Low-mass Wide Pairs of Kinematically Equivalent Stars (SLoWPoKES)-II catalog of low-mass visual binaries identified from the Sloan Digital Sky Survey (SDSS) by matching photometric distances. The candidate pairs are vetted by comparing the stellar information. The candidate pairs are vetted by comparing the stellar density at their respective Galactic positions to Monte Carlo realizations of a simulated Milky Way. In this way, we are able to identify large numbers of bona fide wide binaries without the need for proper motions. Here, 105,537 visual binaries with angular separations of ∼1–20″ were identified, each with a probability of chance alignment of ≤5%. This is the largest catalog of bona fide wide binaries to date, and it contains a diversity of systems—in mass, mass ratios, binary separations, metallicity, and evolutionary states—that should facilitate follow-up studies to characterize the properties of M dwarfs and white dwarfs. There is a subtle but definitive suggestion of multiple populations in the physical separation distribution, supporting earlier findings. We suggest that wide binaries are composed of multiple populations, most likely representing different formation modes. There are 141 M7 or later wide binary candidates, representing a seven-fold increase over the number currently known. These binaries are too wide to have been formed via the ejection mechanism. Finally, we found that 6% of spectroscopically confirmed M dwarfs are not included in the SDSS STAR catalog; they are misclassified as extended sources due to the presence of a nearby or partially resolved companion. The SLoWPoKES-II catalog is publicly available to the entire community on the World Wide Web via the Filtergraph data visualization portal.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2016

SU-F-I-51: CT/MR Image Deformation: The Clinical Assessment QA in Target Delineation

Purpose: To study the deformation effects in CT/MR image registration of head and neck (HN) cancers. We present a clinical indication in guiding and simplifying registration procedures of this process while CT images possessed artifacts. Methods: CT/MR image fusion provides better soft tissue contrast in intracranial GTV definition with artifacts. However, whether the fusion process should include the deformation process is questionable and not recommended. We performed CT/MR image registration of a HN patient with tonsil GTV and nodes delineation on Varian Velocity™ system. Both rigid transformation and deformable registration of the same CT/MR imaging data were processed separately. Physician’s selection of target delineation was implemented to identify the variations. Transformation matrix was shown with visual identification, as well as the deformation QA numbers and figures were assessed. Results: The deformable CT/MR images were traced with the calculated matrix, both translation and rotational parameters were summarized. In deformable quality QA, the calculated Jacobian matrix was analyzed, which the min/mean/max of 0.73/0/99/1.37, respectively. Jacobian matrix of right neck node was 0.84/1.13/1.41, which present dis-similarity of the nodal area. If Jacobian = 1, the deformation is at the optimum situation. In this case, the deformation results have shown better target delineation for CT/MR deformation than rigid transformation. Though the root-mean-square vector difference is 1.48 mm, with similar rotational components, the cord and vertebrae position were aligned much better in the deformable MR images than the rigid transformation. Conclusion: CT/MR with/without image deformation presents similar image registration matrix; there were significant differentiate the anatomical structures in the region of interest by deformable process. Though vendor suggested only rigid transformation between CT/MR assuming the geometry remain similar, our findings indicated with patient positional variations, deformation registration is needed to generate proper GTV coverage, which will be irradiated more accurately in the following boost phase.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2018

Wind turbine sensor array for monitoring avian and bat collisions

Assessment of avian and bat collisions with wind turbines is necessary to ensure that the benefits of renewable wind power generation are not outweighed by mortality of protected species. An onboard, integrated multisensor system capable of providing detection of turbine collision events, including taxonomic information, was developed. The conceptual design of a multisensor system including a vibration sensing node, an optics node, and an bioacoustic node with an event–driven trigger architecture was field–tested on utility–scale wind turbines. A pixel density computational model was built to estimate the spatial coverage and target resolution to the optimized configuration for camera placement. Field test results of the vibration node showed that nearly half of the recorded impact events were successfully identified by visual inspection and running short–time Fourier transform on recorded vibration signals. The remaining undetected impact events were masked under background noise due to low impact energy and high background noise of the operating turbine, which result in subsequent low signal–to–noise ratio. Furthermore, our results demonstrate the feasibility of triggering the system through single impact event sensed by vibration sensors.

17 WIND ENERGY↗

DOE OSTI2019

Advantages of Intraprocedural Unenhanced CT During Adrenal Venous Sampling to Confirm Accurate Catheterization of the Right Adrenal Vein

Purpose: To evaluate the advantages of intraprocedural CT during adrenal venous sampling (AVS) to confirm accurate catheterization of the right adrenal vein (RAV). Materials and Methods: This single-institution study included 106 patients (mean age 52.4 years; range 28–74 years) with primary aldosteronism who performed contrast-enhanced CT (CECT) before AVS following AVS between January 2011 and March 2018. After catheterization of the RAV under fluoroscopic guidance, unenhanced CT images were obtained to confirm catheter position on unified CT angiography system. Catheter repositioning was performed when the catheter was inaccurately positioned. Venography findings were classified into two groups: (1) presumably cannulated in the RAV (presumed RAV group) and (2) obscured visualization of the RAV because of collateral vessels (obscured RAV group). Success rates of AVS were compared using Fisher’s exact test. Results: The overall success of AVS was achieved in 104 patients (98.1%). Catheter was deviated into the IVC during intraprocedural CT in four patients. Fourteen patients (14.0%) required catheter repositioning by intraprocedural CT images, and accurate catheterization in the RAV was eventually accomplished. The success rate of AVS was significantly higher in the presumed RAV group (90.1% [73/81]) than that in the obscured RAV group (68.4% [13/19]) (p = 0.024). If intraprocedural CT was not acquired during AVS, the success rate of AVS would have been significantly lower (84.9% [90/106]) compared with that use of intraprocedural CT (98.1% [104/106]) (p < 0.001). Conclusions: Intraprocedural unenhanced CT by referring to the preprocedural CECT before AVS enables the confirmation of accurate catheterization of the RAV. Level of Evidence: Level 4, case series.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2014

Wellbore cement fracture evolution at the cement–basalt caprock interface during geologic carbon sequestration

Composite Portland cement-basalt caprock cores with fractures, as well as neat Portland cement columns, were prepared to understand the geochemical and geomechanical effects on the integrity of wellbores with defects during geologic carbon sequestration. The samples were reacted with CO2-saturated groundwater at 50 ºC and 10 MPa for 3 months under static conditions, while one cement-basalt core was subjected to mechanical stress at 2.7 MPa before the CO2 reaction. Micro-XRD and SEM-EDS data collected along the cement-basalt interface after 3-month reaction with CO2-saturated groundwater indicate that carbonation of cement matrix was extensive with the precipitation of calcite, aragonite, and vaterite, whereas the alteration of basalt caprock was minor. X-ray microtomography (XMT) provided three-dimensional (3-D) visualization of the opening and interconnection of cement fractures due to mechanical stress. Computational fluid dynamics (CFD) modeling further revealed that this stress led to the increase in fluid flow and hence permeability. After the CO2-reaction, XMT images displayed that calcium carbonate precipitation occurred extensively within the fractures in the cement matrix, but only partially along the fracture located at the cement-basalt interface. The 3-D visualization and CFD modeling also showed that the precipitation of calcium carbonate within the cement fractures after the CO2-reaction resulted in the disconnection of cement fractures and permeability decrease. The permeability calculated based on CFD modeling was in agreement with the experimentally determined permeability. This study demonstrates that XMT imaging coupled with CFD modeling represent a powerful tool to visualize and quantify fracture evolution and permeability change in geologic materials and to predict their behavior during geologic carbon sequestration or hydraulic fracturing for shale gas production and enhanced geothermal systems.

basalt↗

DOE OSTI2017

Online Adaptive Hyperthermia Treatment Planning During Locoregional Heating to Suppress Treatment-Limiting Hot Spots

Background: Adequate tumor temperatures during hyperthermia are essential for good clinical response, but excessive heating of normal tissue should be avoided. This makes locoregional heating using phased array systems technically challenging. Online application of hyperthermia treatment planning could help to improve the heating quality. The aim of this study was to evaluate the clinical benefit of online treatment planning during treatment of pelvic tumors heated with the AMC-8 locoregional hyperthermia system. Methods: For online adaptive hyperthermia treatment planning, a graphical user interface was developed. Electric fields were calculated in a preprocessing step using our in-house–developed finite-difference–based treatment planning system. This allows instant calculation of the temperature distribution for user-selected phase-amplitude settings during treatment and projection onto the patient's computed tomographic scan for online visualization. Online treatment planning was used for 14 treatment sessions in 8 patients to reduce the patients' reports of hot spots while maintaining the same level of tumor heating. The predicted decrease in hot spot temperature should be at least 0.5°C, and the tumor temperature should decrease less than 0.2°C. These predictions were compared with clinical data: patient feedback about the hot spot and temperature measurements in the tumor region. Results: In total, 17 hot spot reports occurred during the 14 sessions, and the alternative settings predicted the hot spot temperature to decrease by at least 0.5°C, which was confirmed by the disappearance of all 17 hot spot reports. At the same time, the average tumor temperature was predicted to change on average −0.01°C (range, −0.19°C to 0.34°C). The measured tumor temperature change was on average only −0.02°C (range, −0.26°C to 0.31°C). In only 2 cases the temperature decrease was slightly larger than 0.2°C, but at most it was 0.26°C. Conclusions: Online application of hyperthermia treatment planning is reliable and very useful to reduce hot spots without affecting tumor temperatures.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2023

Automated phase segmentation and quantification of high-resolution TEM image for alloy design

In the alloy design and development process, a wealth of atomically resolved structural high-resolution transmission electron microscopy (HRTEM) images are produced. Identifying the different nano-precipitate phases and tracking their evolution under various compositions and during manufacturing or post-processing requires hundreds of HRTEM images and thousands of precipitates. The nanoscopic phase information labeling and analysis purely relies on humans are prohibitively costly and time-consuming, sometimes not reliable because of the lack of authoritative knowledge. Here, in this work, we develop a novel unsupervised machine learning approach coupled with adaptive computer vision techniques with features in the Fourier space to automatically determine the number of phases and segment/quantify the phases with nanoscale resolution, allowing for quantitative correlation between nanostructure formation, processing and functional properties. To automate the phase extraction/quantification and ascertain its applicability, we have applied the developed framework to the HRTEM images from several alloy systems, processing conditions, image magnifications, and phase types and morphologies (precipitates, nano-twins, stacking faults, crystalline matrix, and amorphous structures) for verification. This study paves the road for compression, visualization, and translation of raw image structural data into physically relevant information in real-time with minimal human supervision. It shows the promise of enabling high-throughput materials characterization for the acceleration of alloy manufacturing and design.

36 MATERIALS SCIENCE↗