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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 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

The case for digital twins in metal additive manufacturing

The digital twin (DT) is a relatively new concept that is finding increased acceptance in industry. A DT is generally considered as comprising a physical entity, its virtual replica, and two-way digital data communications in-between. Its primary purpose is to leverage the process intelligence captured within digital models—or usually their faster-solving surrogates—towards generating increased value from the physical entities. The surrogate models are created using machine learning based on data obtained from the field, experiments and digital models, which may be physics-based or statistics-based. Anomaly detection and correction, and diagnostic closed-loop process control are examples of how a process DT can be deployed. In the manufacturing industry, its use can achieve improvements in product quality and process productivity. Metal additive manufacturing (AM) stands to gain tremendously from the use of DTs. This is because the AM process is inherently chaotic, resulting in poor repeatability. However, a DT acting in a supervisory role can inject certainty into the process by actively keeping it within bounds through real-time control commands. Closed-loop feedforward control is achieved by observing the process through sensors that monitor critical parameters and, if there are any deviations from their respective optimal ranges, suitable corrective actions are triggered. The type of corrective action (e.g. a change in laser power or a modification to the scanning speed) and its magnitude are determined by interrogating the surrogate models. Because of their artificial intelligence (AI)-endowed predictive capabilities, which allow them to foresee a future state of the physical twin (e.g. the AM process), DTs proactively take context-sensitive preventative steps, whereas traditional closed-loop feedback control is usually reactive. Apart from assisting a build process in real-time, a DT can help with planning the build of a part by pinpointing the optimum processing window relevant to the desired outcome. Again, the surrogate models are consulted to obtain the required information. In this article, we explain how the application of DTs to the metal AM process can significantly widen its application space by making the process more repeatable (through quality assurance) and cheaper (by getting builds right the first time).

36 MATERIALS SCIENCE↗
DOE OSTI2025

Data-driven emulation of modal aerosol microphysics via neural operator-based modeling

The complexity and the small characteristic scales of aerosol microphysical processes pose a big challenge for accurate and efficient Earth system simulations at regional and global scales. In this work, we construct and evaluate a surrogate model: the aerosol deep operator network (ADON), a physics-inspired dual-net architecture for emulating the aerosol microphysics parameterization suite in the version 2 of the Energy Earth System Model (E3SMv2). The current version of the surrogate model is trained on a dataset comprising 9.8 million samples obtained from a global E3SMv2 simulation with the horizontal resolution of about one degree under cloud-free conditions. Incorporating domain spatial and temporal coordinates, as well as principle components extracted from training data, the dual-net surrogate model effectively captures the intricate representations of aerosol and the relationship with atmospheric state variables, achieving an R-squared score over $$95.7\%$$ for all the lognormal aerosol modes in the extrapolated regime. The validated model provides feature importance of input variables and their impact on the predictive capacity of the surrogate model in relation to the E3SM. The computational cost of online inference time deployed on CPUs and GPUs with lower precisions highlights ADON’s efficiency and potential in robust predictive modeling for large-scale Earth system computations.

Bai, Zhe↗
DOE OSTI2024

Investigating the influence of particle distribution on force and torque statistics using hierarchical machine learning

An accurate representation of hydrodynamic force and torque experienced by every particle in a distribution can be obtained from particle resolved (PR) simulations. These unique quantities are influenced by the deterministic position of surrounding particles. However, systems simulated with this methodology are typically limited to particles due to the involved computational cost. This resource requirement is a major bottleneck in analyzing the effect of variations in particle distribution. Here, this article attempts to address this bottleneck by availing relatively inexpensive deep learning models. The surrogate models that we employ in this article use a physics‐based hierarchical framework and symmetry‐preserving neural networks to achieve robustness with limited training data. This article first performs additional generalizability tests on PR data of distinct distributions that are not involved in the training process. The models are then deployed on several different particle distributions. Impact of clustering and structure on the observed statistics are investigated.

42 ENGINEERING↗
DOE OSTI2023

Neural message-passing for objective-based uncertainty quantification and optimal experimental design

Various real-world scientific applications involve the mathematical modeling of complex uncertain systems with numerous unknown parameters. Accurate parameter estimation is often practically infeasible in such systems, as the available training data may be insufficient and the cost of acquiring additional data may be high. In such cases, based on a Bayesian paradigm, we can design robust operators retaining the best overall performance across all possible models and design optimal experiments that can effectively reduce uncertainty to enhance the performance of such operators maximally. While objective-based uncertainty quantification (objective-UQ) based on MOCU (mean objective cost of uncertainty) provides an effective means for quantifying uncertainty in complex systems, the high computational cost of estimating MOCU has been a challenge in applying it to real-world scientific/engineering problems. In this work, we propose a novel scheme to reduce the computational cost for objective-UQ via MOCU based on a data-driven approach. We adopt a neural message-passing model for surrogate modeling, incorporating a novel axiomatic constraint loss that penalizes an increase in the estimated system uncertainty. As an illustrative example, we consider the optimal experimental design (OED) problem for uncertain Kuramoto models, where the goal is to predict the experiments that can most effectively enhance robust synchronization performance through uncertainty reduction. We show that our proposed approach can accelerate MOCU-based OED by four to five orders of magnitude, without any visible performance loss compared to the state-of-the-art. The proposed approach applies to general OED tasks, beyond the Kuramoto model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Digital twin framework for PIP-II linac: AI-driven multi-scale modeling from ion source to 800 MeV

The PIP-II superconducting linac at Fermilab is designed to deliver multi-megawatt proton beams for neutrino physics and other high-intensity applications. To expedite commissioning and enhance operational reliability, we have developed an EPICS-based data flow framework that seamlessly integrates digital twins (DT) with physical twins (PT). These digital twins comprise high-fidelity beam dynamics models or data-driven surrogate models connected to their physical counterparts through real-time diagnostics and advanced machine-learning algorithms.Central to this framework is Linac_Gen, an accelerated simulation tool that incorporates convolutional neural networks, random forests, and genetic algorithms to provide up to a tenfold speedup in optimizing the accelerator geometry model. An EPICS translator layer ensures interoperability by efficiently mapping lattice parameters across diverse simulation platforms.Our EPICS-based framework supports multiple operational modes—monitoring, passive learning, closed-loop control, and online learning—covering the entire machine lifecycle. By leveraging HPC resources and multi-objective optimization techniques, the digital twin enables adaptive trajectory correction, real-time fault detection, and predictive modeling of beam stability. This comprehensive approach paves the way for robust, high-intensity operation and data-driven accelerator R&D at Fermilab.

Pathak, Abhishek [Fermilab]↗
DOE OSTI2024

Bayes_Opt-SWMM: A Gaussian process-based Bayesian optimization tool for real-time flood modeling with SWMM

Real-time flood model plays a pivotal role in averting urban flood damage, particularly when there is minimal lead time for preparatory measures. However, urban flood modeling in real-time often contends with inherent uncertainties arising from input data uncertainty and parameter ambiguities. Here this study introduces a real-time calibration (RTC) tool called Bayes_Opt-SWMM, specifically tailored for real-time urban flood modeling and uncertainty optimization. This tool leverages the Gaussian process-based Bayesian optimization algorithm and interfaces seamlessly with the Stormwater Management Model (SWMM). It integrates real-time model forcing data and flood monitoring collected through sensors and gauges which are strategically placed within critical locations of urban drainage systems. Our approach hinges on the Surrogate Model based Uncertainty Optimization (SMUO) concept, providing an avenue for enhancing real-time flood modeling. Bayes_Opt-SWMM runs the optimization process using a surrogate model called Gaussian Process emulator with two inference methods: (1) the Gaussian Process (GP) model and (2) Markov Chain Monte Carlo (MCMC) algorithm in GP model (GP_MCMC). Furthermore, three acquisition functions, namely Expected Improvement (EI), Maximum Probability of Improvement (MPI), and Lower Confidence Bound (LCB), facilitate optimal parameter fitting within the surrogate models. The efficiency of GP-based surrogate models in learning SWMM model parameters, leads to an improved uncertainty quantification and accelerated real-time flood modeling in urban areas. Overall, Bayes_Opt-SWMM emerges as a cost-effective and valuable tool for real-time flood modeling and monitoring, with significant potential for managing intelligent storm water systems in urban environments.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Energy-efficient, Large-scale Molecular Dynamics Simulations via Hardware- and Algorithm-level Optimization

This work aims to develop a framework for energy-efficient computing that will enable molecular dynamics (MD) simulations of large-scale phenomena with atomic precision and simultaneously remove computational bottlenecks limiting the speed of MD simulations. We seek to implement such an approach through the development of surrogate models for the interatomic force calculation combined with the use of mixed numerical precision formats. For a model system of neutral atoms (only pairwise interactions), significant force calculation efficiency improvements were achieved, without detrimental effects on atomic structures or average energies, using single precision, by developing a surrogate model (deep neural network), and by quantizing this surrogate model. For a model system of charged atoms, the reciprocal-space calculation of electrostatic interactions was identified as the main bottleneck, and the development of a surrogate model should be pursued to achieve an estimated one-order-of-magnitude additional speedup.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Uncertainty quantification and sensitivity analysis of a nuclear thermal propulsion reactor startup sequence

The research presented in this article describes progress in applying stochastic methods, uncertainty quantification, parametric studies, and variance-based sensitivity analysis (also known as Sobol sensitivity analysis) to a full-core model of a nuclear thermal propulsion (NTP) system simulated via the radiation transport code Griffin to simulate neutronics. Our goal is to develop a reduced-order (surrogate) model that can be rapidly sampled with perturbations to multiple input parameters. In this NTP system, reactivity and power feedback affect the rotation of control drums (CDs), which is itself controlled by a hybrid proportional-integral-derivative (PID) controller actuated by the power demand and reactivity feedback from the numerical model. This model uses reactor kinetic feedback (mean generation time [Λ] and effective delayed neutron fraction [ β eff ] from a transient Griffin simulation executed via Griffin’s improved quasi-static solver to provide the kinetic parameters) as inputs to functions that control the CD rotation angle. By investigating numerous stochastic approaches, we developed a dual-purpose surrogate model of the NTP system, using polynomial regression in the Multiphysics Object-Oriented Simulation Environment (MOOSE) Stochastic Tools Module (STM). The trained model can be rapidly sampled while simultaneously perturbing various input parameters, such as coefficients on the PID control or temperature (directly affecting the neutron cross section). The surrogate model delivers accurate (within 5%) results at speeds orders of magnitude faster (minutes, not days of computational time) than the base model. Once the surrogate model has been trained, distributions of the uncertain parameters can be changed at will to investigate the effects of perturbing multiple inputs as well as the effects of these inputs on the model output. For example, coefficients used in the PID control system may vary due to some type of physical interference, or uncertainty may exist in the temperature of the neutron cross sections in various regions of the reactor. A distribution can be placed on these parameters, and operational boundaries can be determined. The goal of this work is to support development of an advanced control system for operating CDs in a functioning NTP system. This work is a scoping study of the MOOSE STM.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2023

Iterative sampling of expensive simulations for faster deep surrogate training

Deep neural network (DNN) surrogates of expensive physics simulations are enabling a rapid change in the way that common experimental design and analysis tasks are approached. Surrogate models allow simulations to be performed in parallel and separately from downstream tasks, thereby enabling analyses that would be impossible with the simulation in-the-loop; surrogates based on DNNs can effectively emulate diverse non-scalar data of the types collected in fusion and laboratory-astrophysics experiments. The challenge is in training the surrogate model, for which large ensembles of physics simulations must be run, preferably without wasting computational effort on uninteresting simulations. Here, in this paper, we present an iterative sampling scheme that can preferentially propose simulations in interesting regions of parameter space without neglecting unexplored regions, allowing high-quality and wide-ranging surrogate models to be trained using 2–3 times fewer simulations compare to space-filling designs. Our approach uses an explicit importance function defined on the simulation output space, balanced against a measure of simulation density which serves as a proxy for surrogate accuracy. It is easy to implement and can be tuned to find interesting simulations early in the study, allowing surrogates to be trained quickly and refined as new simulations become available; this represents an important step towards the routine generation of deep surrogate models quickly enough to be truly relevant to experimental work.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Fusion RF Modeling Machine Learning (FusionML_RF) v1.0

FusionML_RF consists of multiple codes and trained machine learning (ML) models that perform low-cost output modeling from the Genray-CQL3D. Three machine learning techniques (multilayer perceptron, random forest, and Gaussian process) provide fast surrogate models for lower hybrid current drive (LHCD) simulations. For example, completing a single GENRAY/CQL3D simulation without radial diffusion of fast electrons requires several minutes of wall-clock time. On the other hand, these ML models achieve ~ms of inference time with high accuracy across the input parameter space. This software collection consists of multiple components. (1) codes that use ML methods and precomputed Genray-CQL3D simulation output to build regression models that enable approximate computations of Genray-CLQ3D outputs from arbitrary but physically meaningful input parameters (surrogate modeling); (2) three trained models created by the team, using a database of 16,000+ GENRAY/CQL3D simulations, to study the performance of ML models for surrogate modeling; (3) codes that load the trained models and simulation data, and then compute mean squared error between the models' predictions and the ground truth of simulation output data. This collection is being made available in conjunction with a scientific publication about the work to promote reusability and provide an artifact of the scientific work.

Bai, Zhe↗
DOE OSTI2024

An active learning framework for the rapid assessment of galvanic corrosion

The current present in a galvanic couple can define its resistance or susceptibility to corrosion. However, as the current is dependent upon environmental, material, and geometrical parameters it is experimentally costly to measure. To reduce these costs, Finite Element (FE) simulations can be used to assess the cathodic current but also require experimental inputs to define boundary conditions. Due to these challenges, it is crucial to accelerate predictions and accurately predict the current output for different environments and geometries representative of in-service conditions. Machine learned surrogate models provides a means to accelerate corrosion predictions. However, a one-time cost is incurred in procuring the simulation and experimental dataset necessary to calibrate the surrogate model. Therefore, an active learning protocol is developed through calibration of a low-cost surrogate model for the cathodic current of an exemplar galvanic couple (AA7075-SS304) as a function of environmental and geometric parameters. The surrogate model is calibrated on a dataset of FE simulations, and calculates an acquisition function that identifies specific additional inputs with the maximum potential to improve the current predictions. This is accomplished through a staggered workflow that not only improves and refines prediction, but identifies the points at which the most information is gained, thus enabling expansion to a larger parameter space. The protocols developed and demonstrated in this work provide a powerful tool for screening various forms of corrosion under in-service conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Efficient Loads Surrogates for Waked Turbines in an Array

Accurately and efficiently predicting wind turbine structural loading is a crucial step in wind farm design. Without considering structural loading, wind farm optimization could negatively impact turbine fatigue and ultimate loads, especially for waked and partially waked turbines, which could result in higher maintenance costs and reduced turbine lifetime. However, predicting turbine loads throughout an array is a costly step, as these quantities require time-accurate results across long time histories, which is often intractable for large array optimization. Therefore, surrogate models that link array spacing to load outputs are often used, but the surrogates are then unique to the inflow conditions and array configurations in the training library. This work develops surrogate models for many wind turbine load outputs based solely on rotor plane velocity measurements, with no required input about array configuration or freestream inflow parameters. Surrogate models were constructed for many turbine quantities of interest (QoI), considering mean, standard deviation, ultimate, and fatigue loads. In general, most QoI statistics were accurately captured, as measured by predicted vs. actual correlation coefficient, confirming the suitability of the approach. Temporal mean values of the QoI required only temporal mean measurements of the rotor plane inflow velocity. However, accurate prediction of temporal standard deviation, ultimate, and fatigue values of QoI also required temporal standard deviations of the rotor plane velocity field. Poor surrogate performance was observed when too many correlated inputs were used, such as multiple velocity components. If the fewest inflow parameters are used to construct the surrogates, the average correlation coefficient value for all output QoI statistics is 0.89. Surrogates for standard deviations and damage equivalent loads (DELs) of turbine QoIs generally had lower accuracy and tower-base and shaft load channels posed the most difficult to capture accurately. The results suggest that these surrogates could be easily paired with analytic wake models, which are frequently used for pre-construction wind farm array optimization, to account for turbine loading in addition to power production. By including the optimal inflow conditions, the surrogate accuracy can improve to an average correlation coefficient value for all output QoI statistics of 0.92. This work has established the ability to build accurate surrogates for mean, standard deviation, ultimate load, and DEL turbine QoI values based on the rotor plane inflow velocity, and identified which inflow conditions lead to greater surrogate accuracy.

17 WIND ENERGY↗
DOE OSTI2025

Accurate and uncertainty-aware multi-task prediction of HEA properties using prior-guided deep Gaussian processes

Surrogate modeling techniques have become indispensable in accelerating the discovery and optimization of high-entropy alloys (HEAs), especially when integrating computational predictions with sparse experimental observations. This study systematically evaluates the training and testing performance of four prominent surrogate models—conventional Gaussian processes (cGP), Deep Gaussian processes (DGP), encoder-decoder neural networks for multi-output regression and eXtreme Gradient Boosting (XGBoost)—applied to a hybrid dataset of experimental and computational properties of the 8-component HEA system Al-Co-Cr-Cu-Fe-Mn-Ni-V. We specifically assess their capabilities in predicting correlated material properties, including yield strength, hardness, modulus, ultimate tensile strength, elongation, and average hardness under dynamic/quasi-static conditions, alongside auxiliary computational properties. The comparison highlights the strengths of hierarchical deep modeling approaches in handling heteroscedastic, heterotopic, and incomplete data commonly encountered in materials science. Our findings illustrate that combined surrogate models such as DGPs infused with machine-learned priors outperform other surrogates by effectively capturing inter-property correlations and by assimilating prior knowledge. This enhanced predictive accuracy positions the combined surrogate models as powerful tools for robust and data-efficient materials design.

36 MATERIALS SCIENCE↗
DOE OSTI2025

A hybrid numerical and machine learning framework for evaluating the performance of a 780 cm 2 aqueous organic redox flow battery

Aqueous organic redox flow battery (AORFB) is a promising cost-competitive technology for large-scale energy storage. Among existing work, the dihydroxyphenazine (DHP)-based AORFB has demonstrated high energy density and low capacity degradation in 10 cm2 cells during lab tests. However, its commercial-scale performance in more complex environments remains unknown, posing a barrier for commercialization. To address this gap, this work presents a comprehensive performance evaluation of a 780 cm 2 DHP-based AORFB by combining physics-based numerical model, machine learning (ML)-based surrogate models, and ML-derived sensitivity quantification. Specifically, we first select 12 key battery parameters that include 10 physicochemical quantities and 2 operation quantities, then select 6 performance metrics that include energy efficiency (EE), discharging capacity, charging energy, and power losses due to concentration, activation, and ohmic over-potentials. With such selection, 12800 combinations of the 12 parameters are subsequently generated using the Latin Hypercube Sampling method. These combinations, together with 38 pre-defined State of Charge, are then integrated to a validated AORFB model developed in COMSOL to compute the performance metrics. With both input parameters and performance metrics, 60 deep neural network (DNN) surrogate models are then trained to approximate the relationship between the 10 physicochemical quantities and 6 performance metrics at each flow rate and current density. Sensitivity scores are then calculated based on the DNN models. Two additional sensitivity analysis tools, i.e., MARS, and SHAP, are also used to cross-validate the sensitivity scores from the DNN. The results demonstrate that 1) the standard potential ranks the first in controlling EE and charging energy, 2) the membrane conductivity is most critical for power loss and EE, and 3) specific area and reaction rate control activation power loss.

25 ENERGY STORAGE↗
DOE OSTI2024

Evaluating large scale aqueous organic redox flow battery performance with a hybrid numerical and machine learning framework

Aqueous organic redox flow battery (AORFB) is a promising cost-competitive technology for large-scale energy storage. Among existing work, the dihydroxyphenazine (DHP)-based AORFB has demonstrated high energy density and low-capacity degradation in 10 cm$^2$ cells during lab tests. However, its commercial-scale performance in more complex environments remains unknown, posing a barrier to commercialization. To address this gap, this work presents a comprehensive performance evaluation of a 780 cm$^2$ DHP-based AORFB by combining a physics-based numerical model, machine learning (ML)-based surrogate models, and ML-derived sensitivity quantification. Specifically, we first select 12 key battery parameters that include 10 physicochemical and 2 operation quantities, then select 6 performance metrics that include energy efficiency (EE), discharging capacity, charging energy, and power losses due to concentration, activation, and ohmic over-potentials. With such selection, 12800 combinations of the 12 parameters are subsequently generated using the Latin Hypercube Sampling method. Such combinations, together with 38 pre-defined State of Charge, are then integrated to a validated AORFB model developed in COMSOL to compute the performance metrics. With both input parameters and performance metrics, 60 deep neural network (DNN) surrogate models are then trained to approximate the relationship between the 10 physicochemical quantities and 6 performance metrics at each flow rate and current density. Sensitivity scores are then calculated based on the DNN models. Two additional sensitivity analysis tools, i.e., MARS, and SHAP, are also used to cross-validate the sensitivity scores from the DNN. The results demonstrate that 1) the standard potential ranks first in controlling EE and charging energy, 2) the membrane conductivity is most critical for power loss and EE, and 3) specific area and reaction rate control activation power loss.

25 ENERGY STORAGE↗
DOE OSTI2019

Development of multi-objective core optimization framework and application to sodium-cooled fast test reactors

The optimization of a Sodium-cooled Fast Reactor (SFR) core is a challenging process, due to the large number of design parameters, the nonlinearities among inputs and outputs, and the complicated correlation among output parameters. This study attempts to develop a generalized framework for the SFR core optimization by coupling the sensitivity analysis, advanced optimization algorithm, and optionally the surrogate modeling. The framework is built based on the fast reactor modeling capability of the Argonne Reactor Computation (ARC) suite and the sensitivity analysis and optimization modules embedded in the DAKOTA code, both have been integrated within the NEAMS Workbench. The genetic algorithm is selected as the optimization method for its robustness, while the option of surrogate modeling is also explored to alleviate the computational burden caused by employing the ARC direct core physics simulation and thus enhance the efficiency of the optimization. Finally, the normalized deviations of performance parameters of the near-optimal solution from those of the ideal core are calculated and used as criteria to down select the final core design. The developed framework is applied to the Advanced Burner Test Reactor (ABTR) core, and optimal solutions are determined by balancing various objectives simultaneously, including peak fast flux, core volume, power, reactivity swing, plutonium mass feed, while at the same time satisfying the predefined constraints due to safety or economics considerations. The optimal ABTR core design obtained using the direct physical simulation and surrogated model are compared and discussed. It is found that using the accurately constructed surrogate models can significantly reduce the required computational time while maintaining satisfactory accuracy.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2022

Computational Workflow for Accelerated Molecular Design Using Quantum Chemical Simulations and Deep Learning Models

Efficient methods for searching the chemical space of molecular compounds are needed to automate and accelerate the design of new functional molecules such as pharmaceuticals. Given the high cost in both resources and time for experimental efforts, computational approaches play a key role in guiding the selection of promising molecules for further investigation. Here, we construct a workflow to accelerate design by combining approximate quantum chemical methods [i.e. density-functional tight-binding (DFTB)], a graph convolutional neural network (GCNN) surrogate model for chemical property prediction, and a masked language model (MLM) for molecule generation. Property data from the DFTB calculations are used to train the surrogate model; the surrogate model is used to score candidates generated by the MLM. The surrogate reduces computation time by orders of magnitude compared to the DFTB calculations, enabling an increased search of chemical space. Furthermore, the MLM generates a diverse set of chemical modifications based on pre-training from a large compound library. We utilize the workflow to search for near-infrared photoactive molecules by minimizing the predicted HOMO-LUMO gap as the target property. Our results show that the workflow can generate optimized molecules outside of the original training set, which suggests that iterations of the workflow could be useful for searching vast chemical spaces in a wide range of design problems.

Blanchard, Andrew↗
DOE OSTI2026

TCAD-Machine Learning Enabled TID Compact Model Development for Commercial SiC MOSFET

We propose a TCAD (Technology Computer Aided Design)-machine learning coupled approach that combines a TCAD tool (Charon), optimization/uncertainty quantification tool (Dakota), surrogate models, and Bayesian learning capabilities. The coupling approach is used for accurate modeling and calibration of total ionizing dose (TID) induced threshold voltage (V th ) shifts in Commercial-Off-The-Shelf (COTS) semiconductor devices and to develop physics-informed TID compact models. This versatile approach is applied to model the TID effect in an exemplar COTS 3.3 kV SiC power MOSFET (Metal-Oxide-Semiconductor Field-Effect Transistor). With the Charon-Dakota coupling, we can determine key device geometry and doping values based on device physics, which are difficult to obtain or not available for COTS devices but important for TCAD simulation; additionally, we can efficiently generate thousands of simulation results in a large parameter space, which makes it possible to develop data-driven surrogate models and perform Bayesian calibration. Utilizing the full tool-coupling approach, we achieve calibrated TCAD simulation models that accurately capture the average TID-induced V th shifts behavior with total doses and V th shifts saturation at high doses as observed in experimental data. More importantly, the calibrated TCAD simulations are obtained with determined TID model parameters (e.g., hole trap density and capture cross section) values that contain well quantified uncertainties. Furthermore, we can isolate and quantify the noises that are not captured by the TCAD models but exist in the measured data due to measurements and devices variabilities. Lastly, the calibrated surrogate models are used to develop physics-informed TID compact models. The method is generalizable to other devices and/or radiation conditions with few modifications and can provide well-determined uncertainties.

COTS↗