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At least 973 records · Page 54

Reprint of: Explainable AI (XAI)-driven vibration sensing scheme for surface quality monitoring in a smart surface grinding process

Local Interpretable and Model-agnostic Explanation (LIME), an explainable artificial intelligence (XAI) approach is adapted to identify the globally important time-frequency bands for predicting average surface roughness (Ra) in a smart grinding process. The smart grinding setup consisted of a Supertech CNC precision surface grinding machine, instrumented with a Dytran piezoelectric accelerometer attached to the tailstock quill along the tangential direction (Y-axis). For every grinding pass, vibration signatures were captured, and the ground truth surface roughness values were recorded using a Mahr Marsurf M300C portable surface roughness profilometer. The roughness values ranged from 0.06 to 0.14 microns over the complete set of experiments. Time-frequency domain spectrogram frames were extracted for each of the vibration signals collected during the grinding process. Convolutional Neural Networks (CNNs) were modeled to predict the surface roughness based on these spectrogram frames and their image augmentations. The best CNN model was able to predict the roughness values with an overall R2-score of 0.95, training R2-score of 0.99, and testing R2-score of 0.81 with only 80 sets of vibration signals corresponding to 4 experiments with 20 trials each. Although the data size is not large enough to guarantee such performance metrics in real-world scenarios, one can extract statistically consistent explanations underlying the relationships these complex deep learning models capture. Further, the LIME methodology was implemented on the developed surface roughness CNN model to identify the important time-frequency bands (i.e., the superpixels of a spectrogram) influencing the predictions. Based on the identified important regions on the spectrogram frames, the corresponding frequency characteristics were determined that influence the surface roughness predictions. The important frequency range based on LIME results was approximately 11.7 to 19.1 kHz. The power of XAI was demonstrated by cutting down the sampling rate from 160 kHz to 30, 20, 10, and 5 kHz based on the important frequency range and considering Nyquist criteria. Separate CNN models were developed for these ranges by only extracting time-frequency contents below their corresponding Nyquist cut-offs. A proper data acquisition strategy is proposed by comparing the model performances to argue the selection of a sufficient sampling rate to capture the grinding process successfully and robustly.

47 OTHER INSTRUMENTATION↗

Surface energy fluxes in complex terrain

The emphasis of the 1985 NASA project activity was on field measurements of wind data and heat balance data. Initiatives included a 19 station mountaintop monitoring program, testing and refining the surface flux monitoring systems and packing and shipping equipment to the People's Republic of China in preparation for the 1986 Tibet Experiment. Other work included more extensive analyses of the 1984 Gobi Desert and Rocky Mountain observations plus some preliminary analyses of the 1985 mountaintop network data. Details of our field efforts are summarized and results of our data analyses are presented.

Reiter, E. R.↗

Transients in Pacific/North American Plate Boundary Deformation: Synthesis and Modeling of GPS and Borehole Strain Observations

This is the Final Technical Report on research conducted between 1 June 1997 and 14 September 2001 entitled "Transients in Pacific/North American plate boundary deformation: Synthesis and modeling of GPS and borehole strain observations." As the project title implies, our effort involved a geodetic study of strain transients, i.e., temporal variations in deformation rates, that occur within plate boundary zones and their relationship to earthquakes and plate motions. Important transients occur during and following large earthquakes, and there are also strain transients not apparently associated with earthquakes. A particularly intriguing class of transients, for which there is a modest but growing list of examples, are preseismic anomalies. Such earthquake precursors, if further documented and understood, would have obvious importance for earthquake hazard mitigation. Because the timescales for these diverse transients range over at least 6 orders of magnitude (minutes to years), no single geodetic technique is optimum. We therefore undertook a systematic synthesis of Global Positioning Satellite (GPS) and borehole strainmeter data in three areas in California where there are adequate numbers of both types of instruments (or their equivalent): the San Francisco Bay region (within the Bay Area Regional Deformation network), southern California (within the Southern California Integrated GPS Network), and Parkfield (where a two-color laser system provides a proxy for continuous GPS measurements). An integral component of our study was the elucidation of the physical mechanisms by which such transients occur and propagate. We therefore initiated the development of multiple forward models, using two independent approaches. In the first, we explored the response to specified earthquake slip in viscoelastic models that incorporated failure criteria and the geometry of major faults in California. In the second approach, we examined the dynamical response of a complex rheological medium to the application of a far-field stress imposed by plate motions. The forward models were used both to gain insight into the range of strain transients to be expected under different assumed mechanical conditions and to develop representations for strain fields that allow GPS, borehole, and other strain data to be combined in a self-consistent, yet well-determined, manner. The models also provided a basis for hypothesis testing, by which data from a strain transient well characterized by GPS and borehole observations were utilized to distinguish among competing candidates for the causative physical mechanism and the governing physical characteristics. During the three years of this project, continued to a fourth year through a no-cost extension of the grant, we published 14 papers and presented or co-authored 37 papers at national scientific meetings.

Solomon, Sean C.↗

Channel Measurements for Switching Strategies in Hybrid RF/Optical Communications

Free space optical (FSO) communication links increase data rate, reduce size and power, and increase security. These criteria are particularly important in space communication. Increasing mission complexity and crowding of lower frequency bands is driving the need for optical communications. This makes FSO communication technology extremely attractive, and there is significant ongoing work towards the development of FSO transceivers, ground stations, and relays. Notable projects include the Laser Communications Relay Demonstrator (LCRD), Integrated LCRD Low-Earth Orbit User Modem and Amplifier Terminal (ILLUMA-T), and CubeSat Laser Infrared Crosslink (CLICK) CubeSats. These technologies will eventually operate in unison with existing Radio Frequency (RF) systems, but there is little experimental investigation of such hybrid networks. This paper presents some experimental underpinnings of switching strategies for hybrid RF/FSO systems in various attenuation conditions. A 170 m optical path was constructed in an enclosed test chamber where atmospheric conditions can be tightly controlled. The performance of a 1550 nm infrared FSO link was evaluated in this chamber under varying conditions of turbulence and jitter. The system will eventually be used to investigate switching criteria between the FSO and RF channels. Optimizing the use of RF/FSO communication links will allow data rate, size, power, and security improvements. Therefore, this research will help to mature the network architecture and improve the performance of communication networks to be used for LEO, GEO, Lagrange, Lunar missions and beyond.

Space Networks↗

Generalization error guaranteed auto-encoder-based nonlinear model reduction for operator learning

Many physical processes in science and engineering are naturally represented by operators between infinite-dimensional function spaces. The problem of operator learning, in this context, seeks to extract these physical processes from empirical data, which is challenging due to the infinite or high dimensionality of data. An integral component in addressing this challenge is model reduction, which reduces both the data dimensionality and problem size. In this paper, we utilize low-dimensional nonlinear structures in model reduction by investigating Auto-Encoder-based Neural Network (AENet). AENet first learns the latent variables of the input data and then learns the transformation from these latent variables to corresponding output data. Our numerical experiments validate the ability of AENet to accurately learn the solution operator of nonlinear partial differential equations. Furthermore, we establish a mathematical and statistical estimation theory that analyzes the generalization error of AENet. Finally, our theoretical framework shows that the sample complexity of training AENet is intricately tied to the intrinsic dimension of the modeled process, while also demonstrating the robustness of AENet to noise.

Auto-encoder↗

Schema Elements for Granta Annual Report

Granta: Materials Intelligence, also known as Granta:MI or Granta, is a commercial database software by Ansys, Inc. that is utilized by the Nuclear Security Enterprise (NSE) to organize and store materials data relevant to the complex. The software was first adopted by individual sites in the early 2000’s, but in FY20, enterprise-wide licensing was purchased for the NSE by the Product Realization Integrated Digital Enterprise (PRIDE) program. Currently, there are 375 floating licenses available for users at all sites. There are also two shared instances of Granta; a classified production instance on the Enterprise Secure Network (ESN) and an unclassified development instance. Additionally, some individual sites such as Los Alamos National Laboratory (LANL), Lawrence Livermore National Laboratory (LLNL), Sandia National Laboratories (SNL), Kansas City National Security Campus (KCNSC), and Savannah River National Laboratory (SRNL) host their own local Granta instances on their own networks that, in general, only their employees can access.

36 MATERIALS SCIENCE↗

Deep Analysis Net with Causal Embedding for Coal-fired Power Plant Fault Detection and Diagnosis (DANCE4CFDD)

Fault detection and diagnosis is critical to power plant operation to ensure attaining high reliability while reducing operation cost. As more renewable power is introduced to the power grid, traditional fossil power plants take on the extra burden of excessive load cycling to compensate the generation variability from renewable power. Such load cycling will pose more reliability challenges to power plant operation. There are a number of challenges faced by today’s asset health management system in coal- fired (or gas) power plants: 1) high-dimensional nonlinear interaction among multiple time series measurements; 2) high measurement variance induced by operational conditions/modes; 3) variation among asset types and plant configurations; and 4) a small number of faulty events to learn from. To cope with these challenges, today’s fielded asset health management systems rely heavily on manual efforts from domain experts and hand-crafted features or rules based on domain knowledge. Despite its role in plant reliability, such a practice is costly and hinders its scalability and sustainability, particularly when a plant undergoes modifications. The objective of this project is to develop a novel end-to-end AI learning system that is trainable (i.e., the AI representation of a complex system behavior can be directly learned from properly labeled data) for accurate fault detection and root cause analysis. The ability to create a fault detection model directly from time series could alleviate the efforts associated with today’s asset management solution development. In the course of this project, we have achieved the following: Created an AI model development environment incorporating state-of-the-art neural network architectures for rapid model development and evaluation; Developed novel learning strategies for training of fault detection model; Developed special-purpose neural network architecture embedded with variable association graph aiming for better interpretability; Developed a learning strategy to leverage a small number of faulty events for enhanced fault detection capability; Conducted detailed experimental study based on public benchmark datasets and demonstrated the effectiveness of the proposed solution; and Validated the developed system with data from both a coal-fired plant boiler dynamic simulation model and real-world coal-fired power plant covering multiple asset and fault types. Overall, the project attained a technology readiness level of TRL 5 from TRL 2 at the beginning of the project.

20 FOSSIL-FUELED POWER PLANTS↗

Implementation of Detailed Polyethylene Pyrolysis Kinetics into CFD Simulations using Machine Learning

Municipal solid waste (MSW) and waste plastics have received significant attention due to the issues of waste generation and storage, as well as their potential as an energy resource. High-density polyethylene (HDPE) makes up a large portion of plastic waste and has been the subject of several conversion studies. However, the mechanisms associated with converting HDPE through pyrolysis and gasification are extensive and complex making them difficult to implement into high-fidelity computational fluid dynamic (CFD) simulations. For this project, a primary pyrolysis mechanism containing 42 unique species and 737 heterogeneous reactions was used to generate kinetic data over a range of operating conditions. A machine learning (ML) model was developed to replicate the results of the detailed pyrolysis mechanism while significantly increasing the computational efficiency. A deep operator network (DeepONet) architecture was adopted to train the model using time steps relevant to CFD simulations. The ML used physics-based loss functions to ensure mass conservation. The ML model has been deployed in simple MFiX CFD simulations, single particle, and an experimental drop tube reactor, and has shown promising performance compared to the original scheme.

Houston, Ross↗

Preliminary analysis of the JAPE ground vehicle test data with an artificial neural network classifier

Remotely sensing and classifying military vehicles in a battlefield environment have been the source of much research over the past 20 years. The ability to know where threat vehicles are located is an obvious advantage to military personnel. In the past active methods of ground vehicle detection such as radar have been used, but with the advancement of technology to locate these active sensors, passive sensors are preferred. Passive sensors detect acoustic emissions, seismic movement, electromagnetic radiation, etc., produced by the target and use this information to describe it. Deriving the mathematical models to classify vehicles in this manner has been, and is, quite complex and not always reliable. However, with the resurgence of artificial neural network (ANN) research in the past few years, developing models for this work may be a thing of the past. Preliminary results from an ANN analysis to the tank signatures recorded at the Joint Acoustic Propagation Experiment (JAPE) at the US Army White Sands Missile Range, NM, in July 1991, are presented.

Larsen, Nathan F.↗

Numerical Prediction of Transient Axial Thrust and Internal Flows in a Rocket Engine Turbopump

This paper presents the application of the Generalized Fluid System Simulation Program (GFSSP) to model the time-dependent flow in a complex secondary flow circuit of the turbopump of the Fastrac engine currently under development at Marshall Space Flight Center. GFSSP is a general purpose computer program for analyzing steady-state and time-dependant flowrates, pressures, temperatures, and concentrations in a complex flow network. The program employs a finite volume formulation of mass, momentum and energy conservation equations in conjunction with the thermodynamic equation of state of real fluids. GFSSP was used to calculate the axial thrust and internal flow distribution of the Fastrac engine turbopump during the start and shut down transients. The models discussed in this paper use boundary conditions that were extracted from turbopump test data. The GFSSP predicted turbopump secondary flow passage pressures and temperatures were compared with actual measured values.

VanHooser, Katherine↗

Automation Hooks Architecture Trade Study for Flexible Test Orchestration

We describe the conclusions of a technology and communities survey supported by concurrent and follow-on proof-of-concept prototyping to evaluate feasibility of defining a durable, versatile, reliable, visible software interface to support strategic modularization of test software development. The objective is that test sets and support software with diverse origins, ages, and abilities can be reliably integrated into test configurations that assemble and tear down and reassemble with scalable complexity in order to conduct both parametric tests and monitored trial runs. The resulting approach is based on integration of three recognized technologies that are currently gaining acceptance within the test industry and when combined provide a simple, open and scalable test orchestration architecture that addresses the objectives of the Automation Hooks task. The technologies are automated discovery using multicast DNS Zero Configuration Networking (zeroconf), commanding and data retrieval using resource-oriented Restful Web Services, and XML data transfer formats based on Automatic Test Markup Language (ATML). This open-source standards-based approach provides direct integration with existing commercial off-the-shelf (COTS) analysis software tools.

Lansdowne, Chatwin A.↗

Improvement of Aerosol Optical Depth Retrieval over Hong Kong from a Geostationary Meteorological Satellite Using Critical Reflectance with Background Optical Depth Correction

Despite continuous efforts to retrieve aerosol optical depth (AOD) using a conventional 5-channelmeteorological imager in geostationary orbit, the accuracy in urban areas has been poorer than other areas primarily due to complex urban surface properties and mixed aerosol types from different emission sources. The two largest error sources in aerosol retrieval have been aerosol type selection and surface reflectance. In selecting the aerosol type from a single visible channel, the season-dependent aerosol optical properties were adopted from longterm measurements of Aerosol Robotic Network (AERONET) sun-photometers. With the aerosol optical properties obtained fromthe AERONET inversion data, look-up tableswere calculated by using a radiative transfer code: the Second Simulation of the Satellite Signal in the Solar Spectrum (6S). Surface reflectance was estimated using the clear sky composite method, awidely used technique for geostationary retrievals. Over East Asia, the AOD retrieved from the Meteorological Imager showed good agreement, although the values were affected by cloud contamination errors. However, the conventional retrieval of the AOD over Hong Kong was largely underestimated due to the lack of information on the aerosol type and surface properties. To detect spatial and temporal variation of aerosol type over the area, the critical reflectance method, a technique to retrieve single scattering albedo (SSA), was applied. Additionally, the background aerosol effect was corrected to improve the accuracy of the surface reflectance over Hong Kong. The AOD retrieved froma modified algorithmwas compared to the collocated data measured by AERONET in Hong Kong. The comparison showed that the new aerosol type selection using the critical reflectance and the corrected surface reflectance significantly improved the accuracy of AODs in Hong Kong areas,with a correlation coefficient increase from0.65 to 0.76 and a regression line change from τMI [basic algorithm] = 0.41τAERONET + 0.16 to τMI [new algorithm] = 0.70τAERONET + 0.01.

aerosols↗

Safety Risk Knowledge Elicitation in Support of Aeronautical R and D Portfolio Management: A Case Study

Aviation is a problem domain characterized by a high level of system complexity and uncertainty. Safety risk analysis in such a domain is especially challenging given the multitude of operations and diverse stakeholders. The Federal Aviation Administration (FAA) projects that by 2025 air traffic will increase by more than 50 percent with 1.1 billion passengers a year and more than 85,000 flights every 24 hours contributing to further delays and congestion in the sky (Circelli, 2011). This increased system complexity necessitates the application of structured safety risk analysis methods to understand and eliminate where possible, reduce, and/or mitigate risk factors. The use of expert judgments for probabilistic safety analysis in such a complex domain is necessary especially when evaluating the projected impact of future technologies, capabilities, and procedures for which current operational data may be scarce. Management of an R&D product portfolio in such a dynamic domain needs a systematic process to elicit these expert judgments, process modeling results, perform sensitivity analyses, and efficiently communicate the modeling results to decision makers. In this paper a case study focusing on the application of an R&D portfolio of aeronautical products intended to mitigate aircraft Loss of Control (LOC) accidents is presented. In particular, the knowledge elicitation process with three subject matter experts who contributed to the safety risk model is emphasized. The application and refinement of a verbal-numerical scale for conditional probability elicitation in a Bayesian Belief Network (BBN) is discussed. The preliminary findings from this initial step of a three-part elicitation are important to project management practitioners as they illustrate the vital contribution of systematic knowledge elicitation in complex domains.

Shih, Ann T.↗

Molecular dynamics simulation of Fe-Si alloys using a neural network machine learning potential

Interatomic potential development using machine learning (ML) approaches has attracted a lot of attention in recent years because these potentials can effectively describe the structural and dynamical properties of complex materials at the atomistic level. Here, in this work, we present the development of a neural network (NN) deep ML interatomic potential for Fe-Si alloys, and we demonstrate the effectiveness of the NN-ML potential in predicting the structures and energies of liquid and crystalline phases of Fe-Si alloys in comparison with the results from ab initio molecular dynamics simulations or experimental data. The developed NN-ML potential is also used to perform molecular dynamics simulations to study the structures of Fe-Si alloys with various compositions under rapid solidification conditions. The short-ranged orders in the rapidly solidified Fe-Si alloys are also analyzed by a cluster alignment method.

36 MATERIALS SCIENCE↗

Development of Machine Learning Algorithms to Segment and Study Images of Astromaterial Samples

Introduction: Micrometer-scale chemical analyses of chondritic meteorites and mission-returned asteroid samples can reveal details of the physical and chemical processes operating in the early solar system, including processes that gave rise to planets, moons, and minor bodies. These primitive astromaterials are comprised of chondrules, calcium- and aluminum-rich inclusions (CAI), and many other silicates, oxides, metals, sulfides, and fine-grained materials. The chemical and mineralogical complexity of these samples, vast populations of different components, and heterogeneity across mm to km scales, all limit our understanding of the origin and evolution of these materials. Here, we describe recent efforts to use machine learning techniques to automate the segmentation of chemical maps of chondritic meteorites, designed to aid studies of asteroid samples returned by spacecraft. By automating the task of segmentation it will become possible to rapidly analyze and interpret the sizes, shapes, mineralogy, chemistry, and other properties of every chondrule, calcium- and aluminum-rich inclusion (CAI) and other clast within and between asteroid samples. Sample return missions significantly accelerate and heighten the need to develop such new data analysis techniques, and associated data repositories. Techniques: Neural networks require abundant training data, i.e. images which have been segmented by a human user. We have manually segmented data available from previous petrologic and chemical work at NASA Johnson Space Center and the American Museum of Natural History [1-4]. These data were derived from energy- and wavelength-dispersive X-ray spectroscopy (EDS, WDS) mapping of samples from many chondrite groups. The Deeplabv3+ [5] neural network architecture was trained on human-labeled masks and used to create machine-labeled masks. Several different algorithms were investigated, with inputs ranging from common RGB image formats through to hyperspectral datasets, with raw data comprising greyscale maps of Mg, Ca, and Al, with or without Si, Fe, Ti for both EDS and WDS data, and extending to other elements in EDS only. Each greyscale image was paired with a binary mask for each labelled particle type. Results: The trained algorithms can segment (Fig 1), classify, and measure the dimensions of thousands of particles in chemical maps of a standard 1-inch round petrographic section in seconds to minutes, rather than many hours needed by a human. Accuracy of the algorithms varied from chondrite to chondrite and across particle types. Further results and details of the algorithms will be presented at the workshop. Future directions: Machine learning has the potential to revolutionize our understanding of complex particle populations contained within primitive astromaterial, with segmentation being a critical first step. Example applications include better understanding of particle transport, nebular reservoirs, parent body accretion, and a deeper understanding of the relationships between particle populations and bulk rock elemental and isotopic compositions. In addition to benefits that machine learning can bring to individual researchers, building a community data repository of thousands to millions of particles across hundreds of samples will open up many other possibilities. For example, with a large enough dataset it will be possible to search for exceptionally closely matching particles across disparate samples. Such a capability would enable a single CAI from OSIRISREx or Hayabusa/II samples to be matched to chondritic CAIs that exhibit near-identical size, texture, and mineralogy, down to the level of similar core phenocrysts, zonation, and rim sequences. Such comparative analyses will help to disentangle precursor chemistry, chronology, gas/dust reservoirs during heating, and accretion. Such an endeavor would be impossible without machine learning and a large community data repository of astromaterial chemical/mineralogic maps.

Machine Learning↗

Divide and conquer: Learning chaotic dynamical systems with multistep penalty neural ordinary differential equations

Forecasting high-dimensional dynamical systems is a fundamental challenge in various fields, such as geosciences and engineering. Neural Ordinary Differential Equations (NODEs), which combine the power of neural networks and numerical solvers, have emerged as a promising algorithm for forecasting complex nonlinear dynamical systems. However, classical techniques used for NODE training are ineffective for learning chaotic dynamical systems. In this work, we propose a novel NODE-training approach that allows for robust learning of chaotic dynamical systems. Here, our method addresses the challenges of non-convexity and exploding gradients associated with underlying chaotic dynamics. Training data trajectories from such systems are split into multiple, non-overlapping time windows. In addition to the deviation from the training data, the optimization loss term further penalizes the discontinuities of the predicted trajectory between the time windows. The window size is selected based on the fastest Lyapunov time scale of the system. Multi-step penalty(MP) method is first demonstrated on Lorenz equation, to illustrate how it improves the loss landscape and thereby accelerates the optimization convergence. MP method can optimize chaotic systems in a manner similar to least-squares shadowing with significantly lower computational costs. Our proposed algorithm, denoted the Multistep Penalty NODE, is applied to chaotic systems such as the Kuramoto-Sivashinsky equation, the two-dimensional Kolmogorov flow, and ERA5 reanalysis data for the atmosphere. It is observed that MP-NODE provide viable performance for such chaotic systems, not only for short-term trajectory predictions but also for invariant statistics that are hallmarks of the chaotic nature of these dynamics.

Chaotic dynamical systems↗

Invariant Molecular Representations for Heterogeneous Catalysis

Catalyst screening is a critical step in the discovery and development of heterogeneous catalysts, which are vital for a wide range of chemical processes. In recent years, computational catalyst screening, primarily through density functional theory (DFT), has gained significant attention as a method for identifying promising catalysts. However, the computation of adsorption energies for all likely chemical intermediates present in complex surface chemistries is computationally intensive and costly due to the expensive nature of these calculations and the intrinsic idiosyncrasies of the methods or data sets used. This study introduces a novel machine learning (ML) method to learn adsorption energies from multiple DFT functionals by using invariant molecular representations (IMRs). To do this, we first extract molecular fingerprints for the reaction intermediates and later use a Siamese-neural-network-based training strategy to learn invariant molecular representations or the IMR across all available functionals. Our Siamese network-based representations demonstrate superior performance in predicting adsorption energies compared with other molecular representations. Notably, when considering mean absolute values of adsorption energies as 0.43 eV (PBE-D3), 0.46 eV (BEEF-vdW), 0.81 eV (RPBE), and 0.37 eV (scan+rVV10), our IMR method has achieved the lowest mean absolute errors (MAEs) of 0.18 0.10, 0.16, and 0.18 eV, respectively. These results emphasize the superior predictive capacity of our Siamese network-based representations. The empirical findings in this study illuminate the efficacy, robustness, and dependability of our proposed ML paradigm in predicting adsorption energies, specifically for propane dehydrogenation on a platinum catalyst surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Flexible machine-learning interatomic potential for simulating structural disordering behavior of Li 7 La 3 Zr 2 O 12 solid electrolytes

Batteries based on solid-state electrolytes, including Li 7 La 3 Zr 2 O 12 (LLZO), promise improved safety and increased energy density; however, atomic disorder at grain boundaries and phase boundaries can severely deteriorate their performance. Machine-learning (ML) interatomic potentials offer a uniquely compelling solution for simulating chemical processes, rare events, and phase transitions associated with these complex interfaces by mixing high scalability with quantum-level accuracy, provided that they can be trained to properly address atomic disorder. To this end, we report the construction and validation of an ML potential that is specifically designed to simulate crystalline, disordered, and amorphous LLZO systems across a wide range of conditions. The ML model is based on a neural network algorithm and is trained using ab initio data. Performance tests prove that the developed ML potential can predict accurate structural and vibrational characteristics, elastic properties, and Li diffusivity of LLZO comparable to ab initio simulations. As a demonstration of its applicability to larger systems, we show that the potential can correctly capture grain boundary effects on diffusivity, as well as the thermal transition behavior of LLZO. Here these examples show that the ML potential enables simulations of transitions between well-defined and disordered structures with quantum-level accuracy at speeds thousands of times faster than ab initio methods.

25 ENERGY STORAGE↗