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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 73 records · Page 4
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NASA NTRS2023

A Machine Learning-Based Approach to Time-Series Wave Identification in the Solar Wind

The Wind spacecraft has yielded several decades of high-resolution magnetic field data, a large fraction of which displays small-scale structures. In particular, the solar wind is full of wavelike fluctuations that appear in both the field magnitude and its components. The nature of these fluctuations can be tied to the properties of other structures in the solar wind, such as shocks, that have implications for the time evolution of the solar wind. As such, having a large collection of wave events would facilitate further study of the effects that these fluctuations have on solar wind evolution. Given the large volume of magnetic field data available, machine learning is the most practical approach to classifying the myriad small-scale structures observed. To this end, a subset of Wind data is labeled and used as a training set for a multi-branch 1D convolutional neural network aimed at classifying circularly polarized wave modes. Using this algorithm, a preliminary statistical study of one year of data is performed, yielding about 300,000 wave intervals out of about 5,000,000 solar wind intervals. The wave intervals come about more often in the fast solar wind and at higher temperatures, and the number of waves per day is highly periodic. This machine learning-based approach to wave detection has the potential to be a powerful, inexpensive way to catalog waves throughout decades of spacecraft data.

Samuel Fordin↗
NASA NTRS2023

A Global Land Cover Training Dataset From 1984 to 2020

State-of-the-art cloud computing platforms such as Google Earth Engine (GEE) enable regional-to-global land cover and land cover change mapping with machine learning algorithms. However, collection of high-quality training data, which is necessary for accurate land cover mapping, remains costly and labor-intensive. To address this need, we created a global database of nearly 2 million training units spanning the period from 1984 to 2020 for seven primary and nine secondary land cover classes. Our training data collection approach leveraged GEE and machine learning algorithms to ensure data quality and biogeographic representation. We sampled the spectral-temporal feature space from Landsat imagery to efficiently allocate training data across global ecoregions and incorporated publicly available and collaborator-provided datasets to our database. To reflect the underlying regional class distribution and post-disturbance landscapes, we strategically augmented the database. We used a machine learning-based cross-validation procedure to remove potentially mis-labeled training units. Our training database is relevant for a wide array of studies such as land cover change, agriculture, forestry, hydrology, urban development, among many others.

Radost Stanimirova↗
NASA NTRS2016

A Quantum-Assisted Algorithm for Sampling Applications in Machine Learning

An increase in the efficiency of sampling from Boltzmann distributions would have a significant impact in deep learning and other machine learning applications. Recently, quantum annealers have been proposed as a potential candidate to speed up this task, but several limitations still bar these state-of-the-art technologies from being used effectively. One of the main limitations is that, while the device may indeed sample from a Boltzmann-like distribution, quantum dynamical arguments suggests it will do so with an instance-dependent effective temperature, different from the physical temperature of the device. Unless this unknown temperature can be unveiled, it might not be possible to effectively use a quantum annealer for Boltzmann sampling. In this talk, we present a strategy to overcome this challenge with a simple effective-temperature estimation algorithm. We provide a systematic study assessing the impact of the effective temperatures in the learning of a kind of restricted Boltzmann machine embedded on quantum hardware, which can serve as a building block for deep learning architectures. We also provide a comparison to k-step contrastive divergence (CD-k) with k up to 100. Although assuming a suitable fixed effective temperature also allows to outperform one step contrastive divergence (CD-1), only when using an instance-dependent effective temperature we find a performance close to that of CD-100 for the case studied here. We discuss generalizations of the algorithm to other more expressive generative models, beyond restricted Boltzmann machines.

Perdomo-Ortiz, Alejandro↗
NASA NTRSDate not supplied

Development of a Consistent GEOsat Cloud Property Dataset for the CERES Climate Data Record

Cloud properties are critical for understanding the Earth’s radiation budget and cloud feedbacks. At NASA Langley Research Center, the Satellite ClOud and Radiative Property retrieval System (SatCORPS) provides real-time and historical analyses of clouds derived from Geostationary satellite (GEOsat) data for weather and climate applications. For the Clouds and the Earth’s Radiant Energy System (CERES) program, the global constellation of GEOsats has been analyzed since 2000 to help characterize and account for the diurnal cycle of clouds and their radiative impacts in the CERES climate data record. Obtaining consistent cloud properties over the GEOsat data record during the CERES era is a major objective but a significant challenge considering the diversity of imaging capabilities deployed during that time. The GEOsat data analysis approach for the current CERES Edition-4 (Ed4) data products was focused on accuracy and consistency with MODIS by employing as much spectral information as possible from each satellite. However, the inconsistent use of spectral information across GEOsats led to marked discontinuities in the spatial and temporal record of cloud properties that had to be accounted for post facto in downstream CERES processing. This paper reports progress in developing a new GEOsat analysis system for the next CERES edition (Ed5) that has potential to improve cross-platform consistency and continuity. In this approach, the spectral channel complement is limited to just 3-channels during daytime, ~0.65 µm (VIS), ~3.9 µm (NIR), and ~10.8 µm (IR), common to nearly all of the satellites in the record. At night, a 2-channel approach is taken with the NIR and IR, and ~6.7 µm bands that includes a machine learning approach for optically thick cloud properties. A tradeoff is the potential for reduced accuracy particularly using data from the more advanced satellites that have more spectral channels (e.g. SEVIRI, AHI and ABI) that are known to help improve thin cirrus detection, cloud-aerosol discrimination and estimates in other difficult conditions that challenge cloud remote sensing. The new continuity approach is applied to one month of global GEOSat data for each year of the CERES record since 2000 and compared with the Ed4 GEO and MODIS cloud property time series in order to evaluate the level of improved consistency in the GEOsat record and to assess the accuracy impacts. Cloud fraction will also be assessed with CALIPSO data. Outstanding issues and challenges will be discussed. The results are expected to guide future work needed to develop a more robust GEOsat cloud data record for CERES.

CERES CDR↗
NASA NTRS2019

Overcoming the Challenges of Data Integration and Automation

Artificial Intelligence (AI) and machine learning (ML) are gaining increased attention as a way to leverage the world's data to solve problems. Although AI and ML offer much potential, there are often misconceptions about the application of such techniques. This panel discussion includes speakers from airlines and the research community who will present machine learning approaches they have developed on a variety of aviation data including digital flight data, safety reporting data, and traffic flow data. They will explain the purpose of the application, the data used, and the lessons learned in the development and deployment of their solutions. The panel discussion will focus on common pitfalls in developing and AI solution, the dangers of the current hype around AI, tips for gaining value from a machine learning solution, how to determine whether a machine learning approach is appropriate for a problem, and more.

Matthews, Bryan L.↗
NASA NTRS2022

Operational maize yield forecasts for Sub-Saharan Africa using Earth observation data and machine learning

Food insecurity continues to grow in Sub-Saharan Africa (SSA). In 2019, chronically malnourished people numbered nearly 240 million, or 20% of the population in SSA. Globally, numerous efforts have been made to anticipate potential droughts, crop conditions, and food shortages to foster improved food insecurity early warning and risk management. To support this goal, we develop an Earth Observation (EO) and machine-learning-based operational, subnational maize yield forecast system and evaluate its out-of-sample forecast skills during the growing seasons for Kenya, Somalia, Malawi, and Burkina Faso. In general, forecast skills improve substantially during the vegetative growth period (VP) and gradually during the reproductive development period (RP). Thus, mid-season assessment can provide effective early warning months before harvest. Skillful forecasts (Nash Sutcliffe Efficiency (NSE) > 0.6 and Mean Absolute Percentage Error (MAPE) < 20%) appear approximately two dekads after the VP; for example, they appear in May in Kenya and Somalia, January in Malawi, and July in Burkina Faso.

Donghoon Lee↗
NASA NTRS2012

Testing Saliency Parameters for Automatic Target Recognition

A bottom-up visual attention model (the saliency model) is tested to enhance the performance of Automated Target Recognition (ATR). JPL has developed an ATR system that identifies regions of interest (ROI) using a trained OT-MACH filter, and then classifies potential targets as true- or false-positives using machine-learning techniques. In this project, saliency is used as a pre-processing step to reduce the space for performing OT-MACH filtering. Saliency parameters, such as output level and orientation weight, are tuned to detect known target features. Preliminary results are promising and future work entails a rigrous and parameter-based search to gain maximum insight about this method.

regions of interest (ROI)↗
NASA NTRSDate not supplied

Markov Decision Process based Trajectory Planning for UAVs under Uncertain Wind Conditions

In this paper we propose a Markov Decision Process (MDP) algorithm for path-planning of Unmanned Aviation Vehicles (UAVs) under varying wind conditions. Solutions to path-planning for UAVs are becoming increasingly necessary as autonomous UAVs continue to enter commercial and government spaces. Path-planning is inherently challenging, as UAVs needs to account for dynamically changing flying conditions such as weather, obstacle or no-fly zones, degraded vehicle health and off-nominal battery power consumption. Machine learning methods such as Markov Decision Process (MDPs) have the potential to revolutionize how vehicles navigate in such uncertain environments. Previous papers have demonstrated the use of MDPs to optimize UAV path-planning for energy consumption under time-varying wind distribution. In this study, UAV trajectories from a pre-determined waypoint to target cell, will be computed on a 7X7 grid environment by optimizing parameters for mission assurance and safety limits in addition to the energy consumption, and operation time. The UAV navigates the grid by taking actions to move in either of the eight cardinal and intercardinal directions, under constant thrust profile. The next state of the UAV is calculated by considering its action, transition probability, obstacle cells and the wind speed magnitude and direction. Both constant and stochastic wind will be considered in this paper, the parameters being extracted from real wind measurements in proximity to an experimental UAV flight. One of the studies to be demonstrated in this paper is that as the unmanned airspace gets more complex with multiple vehicles and environmental uncertainties, trade-offs between energy consumption, operation time, risk tolerance, and mission assurance needs to be made. Further, MDPs are capable of fast computation of UAV trajectories under varying wind, hence making them suitable for in-flight path planners.

decision-making↗
NASA NTRSDate not supplied

Synthetic Hyperspectral Data for Global Water Quality Algorithm Development

Eutrophication and increasing prevalence of potentially toxic algal blooms (cyanoHABs) among global inland water bodies have become a major ecological concern and require direct attention. There is now a growing necessity to develop pragmatic approaches that allow timely and effective extrapolation of local aquatic processes, to spatially resolved global products. Planned aquatic biogeochemistry remote sensing data products from hyperspectral imagers such as NASA’s Surface Biology and Geology (SBG) mission and relevant aquatic sensor sensitivity precursor airborne imaging spectrometer data provide unprecedented radiometric resolution and sensor sensitivity for characterizing complex aquatic ecosystems. However, scarcity of high-quality freshwater in-situ optical data hinders our capability to develop and validate robust retrieval algorithms. A state-of-the-art synthetic dataset of paired top-of-atmosphere, bottom-of-atmosphere, and optical and biogeophysical data was developed through radiative transfer modeling to simulate natural freshwater ecosystems. A synthetic or precursor dataset for SBG is being used to train robust machine learning models to derive water quality products pertinent to SBG mission objectives. The dataset is also used to show the potential of performing vigorous aquatic sensitivity studies and explored pathways for how best to optimize hyperspectral data for machine learning development. A processing pipeline and resultant global synthetic/precursor dataset for inland waters is presented to establish the innovation for water quality studies of inland waters globally. Optical Society of America Imaging and Applied Optics Congress, Hyperspectral Imaging and Sounding of the Environment (OSA HISE) Meeting, 19-23 July 2021, Virtual Meeting, https://www.osa.org/enus/meetings/osa_meetings/optical_sensors_and_sensing_congress/program/hyperspectral_imaging_and_sounding_of_the_environm/

Synthetic↗
NASA NTRS2024

Calculating the High-Latitude Ionospheric Electrodynamics Using A Machine Learning-Based Field-Aligned Current Model

We introduce a new framework called Machine Learning (ML) based Auroral Ionospheric electrodynamics Model (ML-AIM). ML-AIM solves a current continuity equation by utilizing the ML model of Field Aligned Currents of Kunduri et al. (2020, https://doi.org/10.1029/2020JA027908), the FAC-derived auroral conductance model of Robinson et al. (2020, https://doi.org/10.1029/2020JA028008), and the solar irradiance conductance model of Moen and Brekke (1993, https://doi.org/10.1029/92gl02109). The ML-AIM inputs are 60-min time histories of solar wind plasma, interplanetary magnetic fields (IMF), and geomagnetic indices, and its outputs are ionospheric electric potential, electric fields, Pedersen/Hall currents, and Joule Heating. We conduct two ML-AIM simulations for a weak geomagnetic activity interval on 14 May 2013 and a geomagnetic storm on 7–8 September 2017. ML-AIM produces physically accurate ionospheric potential patterns such as the two-cell convection pattern and the enhancement of electric potentials during active times. The cross polar cap potentials (ΦPC) from ML-AIM, the Weimer (2005, https://doi.org/10.1029/2004ja010884) model, and the Super Dual Auroral Radar Network (SuperDARN) data-assimilated potentials, are compared to the ones from 3204 polar crossings of the Defense Meteorological Satellite Program F17 satellite, showing better performance of ML-AIM than others. ML-AIM is unique and innovative because it predicts ionospheric responses to the time-varying solar wind and geomagnetic conditions, while the other traditional empirical models like Weimer (2005, https://doi.org/10.1029/2004ja010884) designed to provide a quasi-static ionospheric condition under quasi-steady solar wind/IMF conditions. Plans are underway to improve ML-AIM performance by including a fully ML network of models of aurora precipitation and ionospheric conductance, targeting its characterization of geomagnetically active times.

auroral electrodynamics↗
NASA NTRS2020

Disruptive Technologies and Their Putative Impacts Upon Society and Aerospace- Entering The Virtual Age

Developments in technology over the recent decades have been extraordinary. They include the IT, bio, nano, and now quantum and energetics technology arenas and their many combinatorial interactions and impacts. In the main, these are at the frontiers of the small and in a combinational, synergistic feeding frenzy with each other. They fall under the broad category of Disruptive Technologies and have greatly altered society. The outlook for the runout of these and other technology developments augers mid-term to later alterations in components of the human existence theorem, including the requirement to work for our living and our physiological makeup and longevity (Ref 1). The IT revolution began in the 1950s with the development of solid-state electronics. The biologics revolution began later in the 1960s and 1970s with DNA and genomics, and the nano revolution in the 1990s with self-forming nano systems and carbon nanotubes. Quantum technology is now developing rapidly, aided by enabling nano systems, and the energetics revolution is providing ever more efficient and less expensive renewable energy sources. The IT revolution has produced improvements of an astounding eleven orders of magnitude in computing speed since the late 1950s. As we shift from silicon to biological, optical, nano, molecular, and atomic computing, improvements of some 4 orders of magnitude are evidently possible from either optical or DNA computing [Refs 2and 3], then there are combinatorials. Then there is quantum computing, under development worldwide for an increasing number of applications and proffering phenomenal capabilities. The current fastest computers are considerably beyond human brain speed. Machine intelligence is developing well after decades of inadequate machine capability, now no longer the case, and a detour into expert systems. Researchers in machine intelligence are now pursuing deep learning approaches using neural nets, which are proving to be extremely useful. Some believe the frontier of potential human-level machine intelligence may be found in biomimetics and brain-emulation approaches. There is even a possibility of “emergence”—i.e., when the machine intelligence is complex enough that it “wakes up,” as when human intelligence emerged via evolution during the million-plus years of the hunter-gatherer epoch [ Ref 4]. In fact, some posit that human intelligence can be improved upon and is only a cul-de-sac of what is conceivable. The IT revolution has produced massive changes in human society and economics—from the Internet, enabling the rapid expansion of knowledgeability (and even what is knowable), to an increasingly pervasive trend of “tele-everything.” The extraordinary compilation, storage, and availability of truly massive amounts of information could, when combined with AI and under the mantra of “big data,” greatly improve many of our technical and commercial processes and their content including elucidating new heuristic governing laws.

Dennis M. Bushnell↗
NASA NTRS2019

Developing a Machine-Learning-Based Processing Framework for Twitter and Other Crowdsourced Data

Crowdsourced data streams such as Twitter and other social media are important sources of real-time and historical global information for Earth science applications. At the NASA Goddard Earth Sciences Data and Information Services Center (GES DISC), we have been exploring the Twitter data stream for its potential in augmenting the validation program of NASA's Global Precipitation Measurement (GPM) mission. To realize this potential, we need to increase the information density and enhance the quality of filtered precipitation tweets. We have implemented various components of a machine learning (ML)-based processing infrastructure for crowdsourced data that outputs, in this instance, useful and usable information derived from precipitation tweets. We have test enriched the Twitter stream with higher quality active tweets from those knowingly contributing to our effort and from existing crowdsourced programs (e.g., mPING, CoCoRaHS). We have experimented with various algorithms for processing tweets, including Naà ve Bayes, Convolutional Neural Network (CNN), Hierarchical Attention Network (HAN), and semi-supervised learning (with tri-training). Our current work focuses on (1) automated review of Earth science-related publications to determine relationships between discipline research needs and ML algorithms; (2) investigating Sequential Generative Adversarial Network (SeqGAN) for processing precipitation tweets for anomaly detection; and (3) managing crowdsourced data in a way that is compatible with existing NASA satellite data archives and using the data for ML applications. Key results include (1) network visualization of NLP-processed publications in various Earth science disciplines; (2) difference between GPM-linked, generated tweets and collected actual tweets that is small for GPM-determined light to moderate rain cases and high for GPM-determined heavy rain cases; and (3) identification of MongoDB for storing raw tweets and Zarr format for gridded tweets (compatible with GPM data). Our results have taken us a step closer to an operational ML-based tweet processing infrastructure and have already demonstrated that tweet-derived precipitation information is potentially useful for validation of Earth science satellite data.

Teng, William↗
NASA NTRS2019

Enabling Real-time Multi-messenger Astrophysics Discoveries with Deep Learning

Multi-messenger astrophysics is a fast-growing, interdisciplinary field that combines data, which vary in volume and speed of data processing, from many different instruments that probe the Universe using different cosmic messengers: electromagnetic waves, cosmic rays, gravitational waves and neutrinos. In this Expert Recommendation, we review the key challenges of real-time observations of gravitational wave sources and their electromagnetic and astroparticle counterparts, and make a number of recommendations to maximize their potential for scientific discovery. These recommendations refer to the design of scalable and computationally efficient machine learning algorithms; the cyber-infrastructure to numerically simulate astrophysical sources, and to process and interpret multi-messenger astrophysics data; the management of gravitational wave detections to trigger real-time alerts for electromagnetic and astroparticle follow-ups; a vision to harness future developments of machine learning and cyber-infrastructure resources to cope with the big-data requirements; and the need to build a community of experts to realize the goals of multi-messenger astrophysics.

E A Huerta↗
NASA NTRS2023

Reinforcement Learning Approach to Flight Control Allocation with Distributed Electric Propulsion

The flight control system of the SUSAN Electrofan concept aircraft achieves attitude control using both conventional flight control surfaces and differential thrust through distributed electric propulsion (DEP) from sixteen wing-mounted electric engines. The introduction of eight pairs of wing fans for attitude control creates a highly actuated system. Such a system requires more sophisticated control to operate, especially in the presence of wingfan failures where the loss of a single wingfan can result in a thrust imbalance. This paper investigates the use of deep reinforcement learning (RL) using proximal policy optimization (PPO) to achieve attitude control through a combination of DEP and control surface deflections. First, the paper examines the aircraft undergoing a coordinated turn. Then, it examines the aircraft experiencing a wingfan failure during cruise conditions. It is shown that deep reinforcement learning can be a potential avenue for nonlinear flight control design.

Distributed Electric Propulsion↗
NASA NTRSDate not supplied

Investigating the Use of Machine Learning (ML) to Assess Tropospheric Doppler Radar Wind Profiler (TDRWP) Data Quality

Manual Quality Control (MQC) of Tropospheric Doppler Radar Wind Profiler (TDRWP) data is essential for defining an accurate climatology for downstream aerospace vehicle assessments. MQC traditionally takes around 30.5 hours per year of radar data. The Marshall Space Flight Center Natural Environments Branch (MSFC NE) used machine learning (ML) to test the feasibility of automating the MQC process, showing a potential to reduce labor by 300%. However, analysis of the model showed some false positives. We compared a neural network to the model to validate it and develop a process for assessing comparable solutions in the future.

Corey Walker↗
NASA NTRS2021

Machine Learning the COSMO Model for Predicting Thermodynamics of Electrolyte Mixtures

Bottom-up design of electrolyte mixtures for battery systems requires predicting macro thermodynamic properties from molecular constituents. For instance, molten salt electrolyte batteries require conditions far above room temperature to operate. Therefore, discovering mixtures with increasingly lower eutectic melting points is desirable. A model that can approximate chemical activity is a valuable tool to search through the vast compositional design space. Machine learning can predict properties of materials such as vibrational free energies, electronic energy gaps, and thermal conductivities. Moreover, they can learn physical models such as interatomic potentials. The COSMO-SAC model uses theory and empirical parameterization to predict liquid-vapor and liquid-solid properties using first-principles calculations. However, obtaining activity coefficients required for parameterizing the COSMO-SAC model is costly and limited to a select chemical space. In this work, we explored if machine learning methods could improve the COSMO-SAC model and bridge density functional theory calculations to liquid phase thermodynamic properties. Our data-driven approach uses existing databases for sigma-profiles of organic solvents and reconciles their methodological differences via ensemble averaging. First, an optimal machine learning model is constructed for each dataset. Our machine learning algorithms use the sigma-profile as an input feature to predict binary mixtures' activity coefficients using multi-output regression. Each dataset uses different choices of functionals, methods, and basis sets. Therefore, our ensemble model attempts to predict corrected activity coefficients given the combination of all the model outputs. The activity coefficients used for training are generated using the COSMO-SAC model. This approach enables the extraction of meaningful information from the existing datasets to improve the COSMO-SAC model for obtaining thermodynamic properties of electrolyte mixtures. With the liquid phase activities, we can identify electrolyte mixtures that meet desired phase equilibria conditions.

Thermodynamics↗
NASA NTRS2024

Machine Learning for the Prediction of Local Asteroid Damages

Risk assessment studies of local asteroid hazards traditionally simulate the physics of meteors with engineering models tailored to analyze tens-of-millions of scenarios. However, these simplified approaches still need to solve time-dependent ODEs to model the entry process and the resulting ground damage. With a computational cost of O(0.01 CPU.s) per scenario, simulating these large numbers of potential entry conditions in risk assessment studies can take several days on local computers. To improve computational efficiency, we propose in this paper an orthogonal approach based on machine learning models to predict the size of damaged areas given a list of entry parameters. We train 5 machine learning methods and compare the predictions to the outputs of the PAIR model, first only with primitive entry condition variables, and then with more advanced features. We find that complex models like neural networks are well-suited to estimate blast hazards, while simpler linear models can accurately assess thermal damage. For both types of hazards, the radii of damaged areas can be predicted with around 10% average errors and a coefficient of determination (R2) of 0.99. The CPU time is decreased by a factor O(10 3 ) compared to the PAIR model, which enables the simulation of millions of scenarios in minutes, on a local computer. We then use the same machine learning approaches for a classification task where the models are trained to predict if an asteroid will produce a given level of damage. Results show that complex models like the gradient boosting classifier and the neural network can perform this task with 98% accuracy. Beyond surrogate models, we finally incorporate the machine learning algorithms to the state-of-the-art Shapley sensitivity analysis and present a ranking of the entry parameters based on their contributions to ground damages.

SMD↗
NASA NTRSDate not supplied

Machine Learning Approaches for Rare-Earth Silicate Environmental Barrier Coating Thermochemical and Thermomechanical Property Predictions

Environmental barrier coatings (EBCs) are a necessary enabling technology for the transition from superalloys to silicon carbide (SiC) ceramic matrix composites (CMCs) in gas turbine engines for increased efficiency and decreased fuel costs. SiC-based CMCs are prone to oxidation-based degradation in the engine hot section, and rare-earth (RE) silicates are promising candidates for EBCs due to their close thermal expansion match to the composite substrate and oxidation resistance. However, the design of EBCs is hindered by the large chemical space of candidate materials and the difficulty in obtaining material properties for engineering optimization. This is especially difficult as research continues into mixed-cation or “high-entropy” RE silicates. First-principles computational methods such as density functional theory (DFT) are highly effective at calculating material properties to guide coating design but are limited by their computational cost. Atomistic simulations have the potential to both accelerate property calculations and expand the properties able to be calculated due to their lower computational compared to DFT. However, they require interatomic potentials (IAPs) specific to the material system of interest, and, to our knowledge, there are no suitable IAPs for RE silicates. Machine learning (ML) is a promising technique to accelerate material property predictions indirectly by generating IAPs for atomistic simulations or via direct prediction. In this work, we present two ML approaches to accelerate the calculation of RE silicate properties relevant to EBC design: 1) a ML-derived interatomic potential (IAP) for atomistic simulations of yttrium disilicate (Y2Si2O7) from DFT training data, and 2) a neural network (NN) model to directly predict thermochemical properties of RE silicates and oxides directly from easily obtainable unit cell parameters. Classical MD simulations using the IAP yield lattice properties and bond lengths in good agreement with both DFT and experimental results from x-ray diffraction. Thermodynamic properties calculated using the finite-displacement phonon method and quasi-harmonic approximation were orders of magnitude faster than DFT with good agreement to the DFT results. The IAP was also used to calculate properties such as coefficient of thermal expansion (CTE) that require large simulation supercells and are therefore difficult with DFT. The IAP correctly predicted the anisotropic nature of the CTE in three different phases of Y2Si2O7. The NN model predicts constant pressure heat capacity, Cp, orders of magnitude faster than DFT calculations, which can enable its use as a surrogate model for multiscale simulations. The two methods presented in this work demonstrate the utility of ML for accelerating the prediction of RE silicate properties, which can in turn accelerate EBC design and optimization.

machine learning↗