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At least 433 records · Page 24

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DOE OSTI2024

Multi-Level Structural Damage Characterization Using Sparse Acoustic Sensor Networks and Knowledge Transferred Deep Learning

Standard structural health monitoring techniques face well-known difficulties for comprehensive defect diagnosis in real-world structures that have structural, material, or geometric complexity. This motivates the exploration of machine-learning-based structural health monitoring methods in complex structures. However, creating sufficient training data sets with various defects is an ongoing challenge for data-driven machine (deep) learning algorithms. The ability to transfer the knowledge of a trained neural network from one component to another or to other sections of the same component would drastically reduce the required training data set. Also, it would facilitate computationally inexpensive machine learning based inspection systems. In this work, a machine-learning-based multi-level damage characterization is demonstrated with the ability to transfer trained knowledge within the sparse sensor network. A novel network spatial assistance and an adaptive convolution technique are proposed for efficient knowledge transfer within the deep learning algorithm. Proposed structural health monitoring method is experimentally evaluated on an aluminum plate with artificially induced defects. It was observed that the method improves the performance of knowledge transferred damage characterization by 50% during localization and 24% during severity assessment. Further, experiments using time windows with and without multiple edge reflections are studied. Results reveal that multiply scattered waves contain rich and deterministic defect signatures that can be mined using deep learning neural networks, improving the accuracy of both identification and quantification. In the case of a fixed sensor network, using multiply scattered waves shows 100% prediction accuracy at all levels of damage characterization.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Field Emission Mitigation in CEBAF SRF Cavities Using Deep Learning

The Continuous Electron Beam Accelerator Facility (CEBAF) operates hundreds of superconducting radio frequency (SRF) cavities in its two main linear accelerators. Field emission can occur when the cavities are set to high operating RF gradients and is an ongoing operational challenge. This is especially true in newer, higher gradient SRF cavities. Field emission results in damage to accelerator hardware, generates high levels of neutron and gamma radiation, and has deleterious effects on CEBAF operations. So, field emission reduction is imperative for the reliable, high gradient operation of CEBAF that is required by experimenters. Here we explore the use of deep learning architectures via multilayer perceptron to simultaneously model radiation measurements at multiple detectors in response to arbitrary gradient distributions. These models are trained on collected data and could be used to minimize the radiation production through gradient redistribution. This work builds on previous efforts in developing machine learning (ML) models, and is able to produce similar model performance as our previous ML model without requiring knowledge of the field emission onset for each cavity.

Ahammed, K.↗

DOE OSTI2022

Field Emission Mitigation in CEBAF SRF Cavities Using Deep Learning

Ahammed, K.↗

NASA NTRSDate not supplied

Machine Learning Applications to Metal-Silicate Equilibria and their Insights into Core Formation

An extensive number of studies have experimentally investigated how elements distribute between metal and silicate phases, to better constrain core-mantle chemical equilibrium. Here, we present a new database compiling all (to our knowledge) experimental data on liquid metal-silicate partitioning from 118 peer-reviewed publications. We applied various machine learning techniques to gain further insights into these partitioning equilibria and their dependencies. We performed a network analysis to investigate the relationship between experiments and partition coefficients, which enables visualizing gaps in the experimental dataset and biases related to varying experimental conditions and analytical setup. In addition, semi-empirical thermodynamic models are commonly used to extrapolate these chemical reactions to the wide range of pressure, temperature and compositional conditions of planetary differentiation. These models are based on linear regressions that assume continuous relationship between partition coefficients and experimental variables. Here, we considered random forest regressions, which are algorithms based on ensembles of decision trees and does not consider continuous effects of each variable. The application of this regression significantly improves the prediction of metal-silicate partitioning for several elements including Ni, Si and Cr. We will show how this new approach improves our understanding of elemental exchange between metal and silicate and their implications for the Earth’s core formation.

siderophile element↗

DOE OSTI2024

High-throughput, Ultra-fast Laser Sintering of Ceramics and AI Based Prediction on Processing-Microstructure-Property Relationships

We report high-throughput, ultra-fast laser sintering of alumina sample array and characterization of sample units’ microstructure and hardness, as a fast exploration of laser processing parameters, microstructure, and property. These experimental data were used to train machine-learning (ML) models. Accurate ML predictions were demonstrated for the processing-microstructure-property relationship, specifically in (1) prediction of the microstructure of alumina under arbitrary laser power and (2) prediction of the expected microstructure from the desired hardness. An independent neural network was developed and showed that ML-predicted microstructure had less than 10% error from real ones, in terms of projected hardness. To monitor the microstructure during laser sintering, we demonstrated an ML model that can instantaneously predict ceramic’s microstructure at the laser spot, based on the laser spot brightness. The ML model can generate more than 10 predictions per second, and the error in average grain size was less than 5% from the experimental observations.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Development and Evaluation of a General Drag Model for Gas-Solid Flows via Deep Learning

This project presents the development and evaluation of a general drag model for gas–solid multiphase flows using deep learning techniques. A comprehensive database of more than 4,000 experimental and numerical data points for spherical and non spherical particles was compiled, incorporating geometric features such as sphericity, aspect ratio, and orientation. Several predictive approaches—including traditional em pirical correlations, machine learning, and deep neural networks—were benchmarked, with the proposed Drag Coefficient Correlation-aided Deep Neural Network (DCC DNN) demonstrating superior accuracy. To account for particle–particle interactions, additional drag data were generated using CFD-based simulations of packed and flu idized beds, leading to the development of a retrained model capable of incorporat ing volume fraction effects. Integration of the trained model with the MFiX CFD solver was achieved using FTorch, enabling drag predictions during discrete element method (DEM) simulations. Validation against experimental data for single particles and fluidized beds confirmed the model’s improved predictive ability, particularly for non-spherical geometries. While the model performed strongly under fluidized con ditions, limitations remained in unfluidized regimes, suggesting a need for expanded datasets. Overall, this study demonstrates the feasibility of combining deep learning with physics-informed CFD to improve drag modeling for gas–solid flows, with promis ing implications for scaling multiphase simulations in industrial applications.

42 ENGINEERING↗

DOE OSTI2023

Application of machine learning for modeling brønsted-guggenheim-scatchard specific ion interaction theory (SIT) coefficients

Machine learning methodologies can provide insight into Brønsted-Guggenheim-Scatchard specific ion interaction theory (SIT) parameter values where experimental data availability may be limited. This study develops and executes machine learning frameworks to model the SIT interaction coefficient, ε. Key findings include successful estimations of ε via artificial neural networks using clustering and value prediction approaches. Additionally, applicability to other chemical parameters is also assessed briefly. Models developed here provide support for a use-case of machine learning in geologic nuclear waste disposal research applications, namely in predictions of chemical behaviors of high ionic strength solutions (i.e., subsurface brines).

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

Novel Approach to PV Inverter Modeling and Simulation Leveraging Experiments, Learning Based Modeling and Co-Simulation

Photovoltaic (PV) inverter manufacturers use custom, proprietary control approaches and topologies in their inverter design. The proprietary nature of these approaches makes it challenging to share electromagnetic transients (EMT) domain models for system studies. This research work presents an approach to develop EMT models from experimental data. We use novel approach in experimental design, high fidelity data collection, use of learning-based modeling, and co-simulation to reduce the time taken to develop an EMT model for an inverter under test (IUT). We used a 20 kW off-the-shelf grid following PV inverter and subjected the inverter to controlled tests. The tests include voltage and frequency step changes, as well as solar irradiance variations. The recorded high frequency data were used to train a neural network model representing the dynamic behavior of the IUT. The model was subsequently imported into an EMT tool using co-simulation techniques, and thus completing the modeling effort.

black box inverter modeling↗

DOE OSTI2021

Flow over an espresso cup: inferring 3-D velocity and pressure fields from tomographic background oriented Schlieren via physics-informed neural networks

Tomographic background oriented Schlieren (Tomo-BOS) imaging measures density or temperature fields in three dimensions using multiple camera BOS projections, and is particularly useful for instantaneous flow visualizations of complex fluid dynamics problems. We propose a new method based on physics-informed neural networks (PINNs) to infer the full continuous three-dimensional (3-D) velocity and pressure fields from snapshots of 3-D temperature fields obtained by Tomo-BOS imaging. The PINNs seamlessly integrate the underlying physics of the observed fluid flow and the visualization data, hence enabling the inference of latent quantities using limited experimental data. In this hidden fluid mechanics paradigm, we train the neural network by minimizing a loss function composed of a data mismatch term and residual terms associated with the coupled Navier–Stokes and heat transfer equations. We first quantify the accuracy of the proposed method based on a two-dimensional synthetic data set for buoyancy-driven flow, and subsequently apply it to the Tomo-BOS data set, where we are able to infer the instantaneous velocity and pressure fields of the flow over an espresso cup based only on the temperature field provided by the Tomo-BOS imaging. Moreover, we conduct an independent PIV experiment to validate the PINN inference for the unsteady velocity field at a centre plane. To explain the observed flow physics, we also perform systematic PINN simulations at different Reynolds and Richardson numbers and quantify the variations in velocity and pressure fields. Furthermore, the results in this paper indicate that the proposed deep learning technique can become a promising direction in experimental fluid mechanics.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Computational toolkit for predicting thickness of 2D materials using machine learning and autogenerated dataset by large language model

The thickness of 2D materials not only plays a crucial role in determining the performance of nanoelectronic and optoelectronic devices but also introduces complexities in predicting volume-dependent properties, such as energy storage capacity, due to the intrinsic vacuum within these materials. Although a plethora of experimental techniques, including but not limited to optical contrast, Raman spectroscopy, nonlinear optical spectroscopy, near-field optical imaging, and hyperspectral imaging, facilitate the measurement of 2D material thickness, comprehensive data for many materials remain elusive. Over the past decade, the exponential proliferation of 2D materials and their heterostructures has outstripped the capabilities of conventional experimental and computational approaches. In this evolving landscape, machine learning (ML) has emerged as an indispensable tool, offering a scalable approach to augment these traditional methodologies. Addressing the critical gap, we introduce THICK2D—Thickness Hierarchy Inference and Calculation Kit for 2D Materials. This Python-based computational framework harnesses an autogenerated thickness database, developed using large language models, and advanced ML algorithms to facilitate the rapid and scalable estimation of material thickness, relying solely on crystallographic data. To demonstrate the utility and robustness of THICK2D, we successfully used the toolkit to predict the thickness of more than 8000 2D-based materials, sourced from two extensive 2D materials databases. THICK2D is disseminated as an open-source utility, accessible on GitHub at https://github.com/gmp007/THICK2D, and archived on Zenodo at https://10.5281/zenodo.11216648.

Ekuma, Chinedu E. (ORCID:0000000258527556)↗

DOE OSTI2021

Deep learning for visualization and novelty detection in large X-ray diffraction datasets

Abstract We apply variational autoencoders (VAE) to X-ray diffraction (XRD) data analysis on both simulated and experimental thin-film data. We show that crystal structure representations learned by a VAE reveal latent information, such as the structural similarity of textured diffraction patterns. While other artificial intelligence (AI) agents are effective at classifying XRD data into known phases, a similarly conditioned VAE is uniquely effective at knowing what it doesn’t know: it can rapidly identify data outside the distribution it was trained on, such as novel phases and mixtures. These capabilities demonstrate that a VAE is a valuable AI agent for aiding materials discovery and understanding XRD measurements both ‘on-the-fly’ and during post hoc analysis.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Atomic understanding of structural deformations upon ablation of graphene

We investigate the atomic rearrangement in graphene under femtosecond pulse illumination with reactive molecular dynamics simulations and compare with ultra-fast laser ablation experiments. To model the impact of the laser pulse irradiation, heat is locally applied to a selected area of the graphene layer and the resulting structural deformation is simulated as a function of time, providing a detailed understanding of the bond breaking process under laser illumination and subsequent re-equilibration afterAQ3 the pulse is turned off. Analysis of the atomic dynamics indicates that the types of defects formed depend on the pulse energy and exposure duration. By varying the exposed area, we determine that the shape of the ablated area is not only a function of the pulse energy, but also of the beam spot size and pulse repetition. Furthermore, we apply a machine learning approach to extrapolate our simulated data to experimental length scales and reproduce the trends in ablated area as a function of temperature. Furthermore, our study provides a first step towards understanding the design parameters for graphene nano-patterning.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2024

Exploring Li-Ion Transport Properties of Li 3 TiCl 6 : A Machine Learning Molecular Dynamics Study

We performed large-scale molecular dynamics simulations based on a machine-learning force field (MLFF) to investigate the Li-ion transport mechanism in cation-disordered Li 3 TiCl 6 cathode at six different temperatures, ranging from 25°C to 100°C. In this work, deep neural network method and data generated by ab − initio molecular dynamics (AIMD) simulations were deployed to build a high-fidelity MLFF. Radial distribution functions, Li-ion mean square displacements (MSD), diffusion coefficients, ionic conductivity, activation energy, and crystallographic direction-dependent migration barriers were calculated and compared with corresponding AIMD and experimental data to benchmark the accuracy of the MLFF. From MSD analysis, we captured both the self and distinct parts of Li-ion dynamics. The latter reveals that the Li-ions are involved in anti-correlation motion that was rarely reported for solid-state materials. Similarly, the self and distinct parts of Li-ion dynamics were used to determine Haven’s ratio to describe the Li-ion transport mechanism in Li 3 TiCl 6 . Obtained trajectory from molecular dynamics infers that the Li-ion transportation is mainly through interstitial hopping which was confirmed by intra- and inter-layer Li-ion displacement with respect to simulation time. Ionic conductivity (1.06 mS/cm) and activation energy (0.29eV) calculated by our simulation are highly comparable with that of experimental values. Overall, the combination of machine-learning methods and AIMD simulations explains the intricate electrochemical properties of the Li 3 TiCl 6 cathode with remarkably reduced computational time. Thus, our work strongly suggests that the deep neural network-based MLFF could be a promising method for large-scale complex materials.

Selvaraj, Selva Chandrasekaran (ORCID:000000029023↗

DOE OSTI2022

Predicting the formation of fractionally doped perovskite oxides by a function-confined machine learning method

Abstract Fractionally doped perovskites oxides (FDPOs) have demonstrated ubiquitous applications such as energy conversion, storage and harvesting, catalysis, sensor, superconductor, ferroelectric, piezoelectric, magnetic, and luminescence. Hence, an accurate, cost-effective, and easy-to-use methodology to discover new compositions is much needed. Here, we developed a function-confined machine learning methodology to discover new FDPOs with high prediction accuracy from limited experimental data. By focusing on a specific application, namely solar thermochemical hydrogen production, we collected 632 training data and defined 21 desirable features. Our gradient boosting classifier model achieved a high prediction accuracy of 95.4% and a high F1 score of 0.921. Furthermore, when verified on additional 36 experimental data from existing literature, the model showed a prediction accuracy of 94.4%. With the help of this machine learning approach, we identified and synthesized 11 new FDPO compositions, 7 of which are relevant for solar thermochemical hydrogen production. We believe this confined machine learning methodology can be used to discover, from limited data, FDPOs with other specific application purposes.

08 HYDROGEN↗

NASA NTRS1999

Unlocking the Keys to Vortex/Flame Interactions in Turbulent Gas-Jet Diffusion Flames--Dynamic Behavior Explored on the Space Shuttle

Most combustion processes in industrial applications (e.g., furnaces and engines) and in nature (e.g., forest fires) are turbulent. A better understanding of turbulent combustion could lead to improved combustor design, with enhanced efficiency and reduced emissions. Despite its importance, turbulent combustion is poorly understood because of its complexity. The rapidly changing and random behavior of such flames currently prevents detailed analysis, whether experimentally or computationally. However, it is possible to learn about the fundamental behavior of turbulent flames by exploring the controlled interaction of steady laminar flames and artificially induced flow vortices. These interactions are an inherent part of turbulent flames, and understanding them is essential to the characterization of turbulent combustion. Well-controlled and defined experiments of vortex interaction with laminar flames are not possible in normal gravity because of the interference of buoyancy- (i.e., gravity) induced vortices. Therefore, a joint microgravity study was established by researchers from the Science and Technology Development Corp. and the NASA Lewis Research Center. The experimental study culminated in the conduct of the Turbulent Gas-Jet Diffusion Flames (TGDF) Experiment on the STS-87 space shuttle mission in November 1997. The fully automated hardware, shown in photo, was designed and built at Lewis. During the mission, the experiment was housed in a Get Away Special (GAS) canister in the cargo bay.

Stocker, Dennis P.↗

DOE OSTI2022

Universal machine learning framework for defect predictions in zinc blende semiconductors

Our article introduces a universal predictive framework for point defect formation energies and charge transition levels in a wide chemical space of zinc blende semiconductors and possible impurity atoms selected from across the periodic table. This framework was developed by leveraging high-throughput quantum mechanical simulations benchmarked using some experimental data from the literature, as well as machine learning (ML)-based regressions techniques that map unique materials descriptors to computed defect properties and yield optimized and generalizable models. Furthermore, the power and utility of these models is revealed through quick predictions for thousands of new defects and screening of low-energy impurities, which may tune the equilibrium conductivity in the semiconductor. This work presents, to our knowledge, the largest density functional theory (DFT) dataset of defect properties in semiconductors and the largest DFT+ML-based screening of point defects in semiconductors to date.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Enforcing Self-Consistent Kinematic Constraints in Neutrino Energy Estimators

Machine learning algorithms have long been utilized across many experimental collaborations within the neutrino physics community in applications to ascertain the singular kinematic quantity of initial neutrino energy for use in neutrino oscillation analyses. However, most of these algorithms do not incorporate a coherent physical picture of initial neutrino kinematics, opting to introduce loss functions involving knowledge of only |pν |. Here, we argue for the introduction of composite loss functions utilizing the full kinematic description of the neutrino, pν ≡ (E, px, py , pz ), compiling all relevant energy and angle information consistently. The use of such a fully defined variable can be seen as a usage of Physics Informed Machine Learning.

Richi, R. R.↗

DOE OSTI2025

Grain boundary segregation in BCC vanadium-based alloys: Quantum-accurate computed segregation spectra and targeted experimental validations

Grain boundaries are critically important to the material performance of fusion reactor materials such as vanadium, particularly mechanical properties and irradiation resistance. A key challenge to the design and control of grain boundaries in vanadium alloys is the lack of quantitative data on grain boundary segregation. In this study, we combine computational and experimental methods to address this gap. Furthermore, using a machine learning-accelerated quantum mechanics/molecular mechanics approach, we calculated the segregation spectra for 28 transition metal elements in polycrystalline vanadium, and validated these predictions experimentally for a subset of solutes that sample a range of segregation behavior, specifically zirconium, titanium, and tungsten, using analytical transmission electron microscopy. Furthermore, the agreement between experiment and theory highlights the predictive capability of our approach. Critically, this work provides a comprehensive database of quantum-accurate solute segregation enthalpies in vanadium, enabling the development of advanced alloys for fusion reactors applications.

Fusion materials↗