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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Integrated top-down process and voxel-based microstructure modeling for Ti-6Al-4V in laser wire direct energy deposition process

Laser-wire metal additive manufacturing (AM) is one of the ideal direct energy deposition (DED) processes for creating large-scale parts with a medium level of complexity. However, the DED process involves complex thermal signatures and wide length scales making the fabrication of realistic AM components and part qualification often reliant on experimental trial-and-error optimization. While experimental measurements over the full volume of a part are valuable and necessary, measuring the entire area of a part is significantly laborious and practically infeasible, particularly for large parts in terms of cost and rapid qualification. Therefore, in this work, we developed an effective thermal and microstructure modeling framework based on the Johnson–Mehl-Avrami-Kolmogorov (JMAK) and Koistinen & Marburger (KM) models through a top-down approach that considers plate distortion-affected thermal profiles. A voxel-by-voxel simulation method is used to predict individual phase fractions of Ti-6Al-4 V. The predicted results were validated through detailed metallurgical measurements. A combined voxel-by-voxel approach with a sparse data reconstruction technique produced a near-perfect reconstruction of the original data. This approach anticipates a significant reduction in data points and computation time and resources. Lastly, we conclude with potential extensions of this work to other modeling efforts.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Toward Accelerating Discovery via Physics-Driven and Interactive Multifidelity Bayesian Optimization

Both computational and experimental material discovery bring forth the challenge of exploring multidimensional and often nondifferentiable parameter spaces, such as phase diagrams of Hamiltonians with multiple interactions, composition spaces of combinatorial libraries, processing spaces, and molecular embedding spaces. Often these systems are expensive or time consuming to evaluate a single instance, and hence classical approaches based on exhaustive grid or random search are too data intensive. This resulted in strong interest toward active learning methods such as Bayesian optimization (BO) where the adaptive exploration occurs based on human learning (discovery) objective. However, classical BO is based on a predefined optimization target, and policies balancing exploration and exploitation are purely data driven. In practical settings, the domain expert can pose prior knowledge of the system in the form of partially known physics laws and exploration policies often vary during the experiment. Here, we propose an interactive workflow building on multifidelity BO (MFBO), starting with classical (data-driven) MFBO, then expand to a proposed structured (physics-driven) structured MFBO (sMFBO), and finally extend it to allow human-in-the-loop interactive interactive MFBO (iMFBO) workflows for adaptive and domain expert aligned exploration. These approaches are demonstrated over highly nonsmooth multifidelity simulation data generated from an Ising model, considering spin–spin interaction as parameter space, lattice sizes as fidelity spaces, and the objective as maximizing heat capacity. Detailed analysis and comparison show the impact of physics knowledge injection and real-time human decisions for improved exploration with increased alignment to ground truth. Here, the associated notebooks allow to reproduce the reported analyses and apply them to other systems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

On‐site surrogates for large‐scale calibration

Abstract Motivated by a computer model calibration problem from the oil and gas industry, involving the design of a honeycomb seal, we develop a new Bayesian methodology to cope with limitations in the canonical apparatus stemming from several factors. We propose a new strategy of on‐site design and surrogate modeling for a computer simulator acting on a high‐dimensional input space that, although relatively speedy, is prone to numerical instabilities, missing data, and nonstationary dynamics. Our aim is to strike a balance between data‐faithful modeling and computational tractability in a calibration framework—tailoring the computer model to a limited field experiment. Situating our on‐site surrogates within the canonical calibration apparatus requires updates to that framework. We describe a novel yet intuitive Bayesian setup that carefully decomposes otherwise prohibitively large matrices by exploiting the sparse blockwise structure. Empirical illustrations demonstrate that this approach performs well on toy data and our motivating honeycomb example.

Huang, Jiangeng↗
DOE OSTI2022

Flood hazard model calibration using multiresolution model output

Riverine floods pose a considerable risk to many communities. Improving flood hazard projections has the potential to inform the design and implementation of flood risk management strategies. Current flood hazard projections are uncertain, especially due to uncertain model parameters. Calibration methods use observations to quantify model parameter uncertainty. With limited computational resources, researchers typically calibrate models using either relatively few expensive model runs at high spatial resolutions or many cheaper runs at lower spatial resolutions. This leads to an open question: is it possible to effectively combine information from the high and low resolution model runs? We propose a Bayesian emulation–calibration approach that assimilates model outputs and observations at multiple resolutions. As a case study for a riverine community in Pennsylvania, we demonstrate our approach using the LISFLOOD-FP flood hazard model. Here, the multiresolution approach results in improved parameter inference over the single resolution approach in multiple scenarios. Results vary based on the parameter values and the number of available models runs. Our method is general and can be used to calibrate other high dimensional computer models to improve projections.

multiresolution↗
DOE OSTI2021

A practical extension of the recursive multi-fidelity model for the emulation of hole closure experiments

We report in regimes of high strain rate, the strength of materials often cannot be measured directly in experiments. Instead, the strength is inferred based on an experimental observable, such as a change in shape, that is matched by simulations supported by a known strength model. In hole closure experiments, the rate and degree to which a central hole in a plate of material closes during a dynamic loading event are used to infer material strength parameters. Due to the complexity of the experiment, many computationally expensive, three-dimensional simulations are necessary to train an emulator for calibration or other analyses. These simulations can be run at multiple grid resolutions, where dense grids are slower but more accurate. In an effort to reduce the computational cost, a combination of simulations with different resolutions can be combined to develop an accurate emulator within a limited training time. We explore the novel design and construction of an appropriate functional recursive multi-fidelity emulator of a strength model for tantalum in hole closure experiments that can be applied to arbitrarily large training data. Hence, by formulating a multi-fidelity model to employ low-fidelity simulations, we were able to reduce the error of our emulator by approximately 81% with only an approximately 1.6% increase in computing resource utilization.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Using Perturbed Underdamped Langevin Dynamics to Efficiently Sample from Probability Distributions

In this paper we introduce and analyse Langevin samplers that consist of perturbations of the standard underdamped Langevin dynamics. The perturbed dynamics is such that its invariant measure is the same as that of the unperturbed dynamics. We show that appropriate choices of the perturbations can lead to samplers that have improved properties, at least in terms of reducing the asymptotic variance. We present a detailed analysis of the new Langevin sampler for Gaussian target distributions. Our theoretical results are supported by numerical experiments with non-Gaussian target measures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Asymptotic Properties of the Density of Particles in β-Ensembles

We extend recent results on the asymptotic equipartition property for the density of n particles in β-ensembles, as n tends to infinity. We prove the large deviation principle of the log-density for a general potential and the mod-Gaussian convergence in the classical examples.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Universality for 1d Random Band Matrices: Sigma-Model Approximation

The paper continues the development of the rigorous supersymmetric transfer matrix approach to the random band matrices started in (J Stat Phys 164:1233–1260, 2016; Commun Math Phys 351:1009–1044, 2017). We consider random Hermitian block band matrices consisting of W×W random Gaussian blocks (parametrized by j,k∈Λ=[1,n]{sup d}∩ℤ{sup d}) with a fixed entry’s variance J{sub jk}=δ{sub j,k}W{sup −1}+βΔ{sub j,k}W{sup −2}, β>0 in each block. Taking the limit W→∞ with fixed n and β, we derive the sigma-model approximation of the second correlation function similar to Efetov’s one. Then, considering the limit β,n→∞, we prove that in the dimension d=1 the behaviour of the sigma-model approximation in the bulk of the spectrum, as β≫n, is determined by the classical Wigner–Dyson statistics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Gaussian Beta Ensembles at High Temperature: Eigenvalue Fluctuations and Bulk Statistics

We study the limiting behavior of Gaussian beta ensembles in the regime where βn=const as n→∞. The results are (1) Gaussian fluctuations for linear statistics of the eigenvalues, and (2) Poisson convergence of the bulk statistics. (2) is an alternative proof of the result by Benaych-Georges and Péché (J Stat Phys 161(3):633–656, 2015) with the explicit form of the intensity measure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Adaptive Estimation of Function Observed in Gaussian Stationary Noise

An adaptive estimation of unknown pseudoperiodic function observing in stationary noise with unknown spectral density from a given class is proposed. The accuracy of the proposed estimation is compared with the minimax risk and a lower bound for the minimax risk is established.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Scalable domain decomposition solvers for stochastic PDEs in high performance computing

Stochastic spectral finite element models of practical engineering systems may involve solutions of linear systems or linearized systems for non-linear problems with billions of unknowns. For stochastic modeling, it is therefore essential to design robust, parallel and scalable algorithms that can efficiently utilize high-performance computing to tackle such large-scale systems. Domain decomposition based iterative solvers can handle such systems. And though these algorithms exhibit excellent scalabilities, significant algorithmic and implementational challenges exist to extend them to solve extreme-scale stochastic systems using emerging computing platforms. Intrusive polynomial chaos expansion based domain decomposition algorithms are extended here to concurrently handle high resolution in both spatial and stochastic domains using an in-house implementation. Sparse iterative solvers with efficient preconditioners are employed to solve the resulting global and subdomain level local systems through multi-level iterative solvers. We also use parallel sparse matrix–vector operations to reduce the floating-point operations and memory requirements. Numerical and parallel scalabilities of these algorithms are presented for the diffusion equation having spatially varying diffusion coefficient modeled by a non-Gaussian stochastic process. Scalability of the solvers with respect to the number of random variables is also investigated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Higher-order LaSDI: Reduced order modeling with multiple time derivatives

Solving complex partial differential equations (PDEs) is essential across scientific disciplines but often requires numerical models that can be prohibitively expensive in time-sensitive applications. Reduced-order models (ROMs) address this challenge by exploiting low-dimensional structure to create fast approximations. The Latent Space Dynamics Identification (LaSDI) framework has demonstrated success in learning ROMs for parameterized PDE families, but remains limited to first-order systems. Here, in this paper, we propose Higher-Order LaSDI (HLaSDI), which extends the LaSDI framework to PDEs with arbitrary order of time derivatives. This generalization significantly expands the applicability of LaSDI-based methods to systems previously outside their scope, including hyperbolic PDEs. We demonstrate HLaSDI’s accuracy and efficiency on several linear and nonlinear benchmark problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

A numerical Bayesian-calibrated characterization method for multiscale prepreg preforming simulations with tension-shear coupling

We report that carbon fiber reinforced plastics (CFRPs) are attracting growing attention in industry because of their enhanced properties. Preforming of thermoset carbon fiber prepregs is one of the most common production techniques of CFRPs. To simulate preforming, several computational methods have been developed. Most of these methods, however, obtain the material properties directly from experiments such as uniaxial tension and bias-extension where the coupling effect between tension and shear is not considered. Neglecting this coupling effect deteriorates the prediction accuracy of simulations. To address this issue, we develop a Bayesian model calibration and material characterization approach in a multiscale finite element preforming simulation framework that utilizes mesoscopic representative volume element (RVE) to account for the tension-shear coupling. A new geometric modeling technique is first proposed to generate the RVE corresponding to the close-packed uncured prepreg. This RVE model is then calibrated with a modular Bayesian approach to estimate the yarn properties, test its potential biases against the experiments, and fit a stress emulator. Finally, the predictive capability of this multiscale approach is further demonstrated by employing the stress emulator in the macroscale preforming simulation which shows that this approach can provide accurate predictions.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Enhancing approximate modular Bayesian inference by emulating the conditional posterior

In modular Bayesian analyses, complex models are composed of distinct modules, each representing different aspects of the data or prior information. In this context, fully Bayesian approaches can sometimes lead to undesirable feedback between modules, compromising the integrity of the inference. The “cut-distribution” prevents unwanted influence between modules by “cutting” feedback. The direct sampling (DS) algorithm is standard practice for approximating the cut-distribution, but it can be computationally intensive, especially when the number of imputations required is large. An enhanced method is proposed, the Emulating the Conditional Posterior (ECP) algorithm, which leverages emulation to increase the number of imputations. Through numerical experiment it is demonstrated that the ECP algorithm outperforms the traditional DS approach in terms of accuracy and computational efficiency, particularly when resources are constrained. Here, it is also shown how the DS algorithm can be improved using ideas from design of experiments. Some practical recommendations are given for algorithm choice in modular Bayesian analyses.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

A method for predicting failure statistics for steady state elevated temperature structural components

This paper presents the initial development of a high temperature life prediction method that accounts for the variability in the material properties of Grade 91 steel. The method accounts for material variability by fitting a variable 3-parameter Weibull distribution to experimental rupture data and accounts for the variability of creep deformation on the steady-state stresses via a Monte Carlo approach. To ensure reasonable computational times, the model represents the material as an extremely viscous Stokes fluid with a non-Newtonian viscosity, therefore solving the stress relaxation problem with a steady, static, instead of transient, analysis. Furthermore, the complete statistical analysis combines this model for creep deformation with a probabilistic model for creep rupture to evaluate the probability of premature failure for a set of sample problems, comparing the predicted failure statistics to the design life predicted by the ASME Boiler and Pressure Vessel Code rules.

42 ENGINEERING↗
DOE OSTI2017

On the Bayesian calibration of computer model mixtures through experimental data, and the design of predictive models

For many real systems, several computer models may exist with different physics and predictive abilities. To achieve more accurate simulations/predictions, it is desirable for these models to be properly combined and calibrated. Here, we propose the Bayesian calibration of computer model mixture method which relies on the idea of representing the real system output as a mixture of the available computer model outputs with unknown input dependent weight functions. The method builds a fully Bayesian predictive model as an emulator for the real system output by combining, weighting, and calibrating the available models in the Bayesian framework. Moreover, it fits a mixture of calibrated computer models that can be used by the domain scientist as a mean to combine the available computer models, in a flexible and principled manner, and perform reliable simulations. It can address realistic cases where one model may be more accurate than the others at different input values because the mixture weights, indicating the contribution of each model, are functions of the input. Inference on the calibration parameters can consider multiple computer models associated with different physics. The method does not require knowledge of the fidelity order of the models. We provide a technique able to mitigate the computational overhead due to the consideration of multiple computer models that is suitable to the mixture model framework. We implement the proposed method in a real-world application involving the Weather Research and Forecasting large-scale climate model.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Predicting boron coordination in multicomponent borate and borosilicate glasses using analytical models and machine learning

Accurate prediction of boron coordination in multicomponent glasses is critical in glass science and technology as it strongly affects the properties of borate and borosilicate glasses. We have collected a dataset containing 657 glasses from literature with boron coordination values and developed models using analytical functions based on the well accepted Dell, Xiao and Bray model. Good prediction of boron coordination with a R 2 value higher than 0.8 was obtained. The large variation of boron coordination from experiments, originated from sample preparations and characterizations, led to difficulties in obtaining models with better prediction performance. Various machine learning (ML) algorithms were evaluated and slightly better prediction performance was observed; however, interpretation of the ML models is less straight forward. In conclusion, this study developed various models capable of providing quantitative boron coordination predictions, providing insights into its structural roles in multi-component glasses, and suggesting fruitful areas for future research.

36 MATERIALS SCIENCE↗