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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
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Evaluation of nature and intensity of fire concrete spalling by frequency analysis of sound records

Highlights: • Original sound-based NDT method to assess the spalling form and intensity within the time of the test is proposed. • Frequency analysis of recorded sound provides a quantitative and qualitative assessment of concrete propensity to spalling. • Nature of fire concrete spalling can be categorized by a well-defined frequency value. • Waveform and spectrogram analysis delivers information on the exact number of spalling events within the performed test. The paper presents a new method for identifying the form and intensity of spalling using an analysis of the acoustic signal emitted by concrete. To assess the intensity and monitor the course of concrete spalling during fire exposure, the analysis of the recorded sound from the furnace chamber is used. The spalling intensity was determined based on signal amplitude analysis. Investigation of sound records showed that the character of spalling can be categorized by a well-defined frequency value. Based on the analysis of the Fast Fourier Transform (FFT) spectrum, the authors have distinguished the following phenomena that are the source of the signal by assigning the corresponding frequency of the sound wave vibration: explosive spalling, aggregate spalling and destructive spalling.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A comprehensive and fair comparison of two neural operators (with practical extensions) based on $\mathrm{FAIR}$ data

Neural operators can learn nonlinear mappings between function spaces and offer a new simulation paradigm for real-time prediction of complex dynamics for realistic diverse applications as well as for system identification in science and engineering. Herein, we investigate the performance of two neural operators, which have shown promising results so far, and we develop new practical extensions that will make them more accurate and robust and importantly more suitable for industrial-complexity applications. The first neural operator, DeepONet, was published in 2019 (Lu et al., 2019), and its original architecture was based on the universal approximation theorem of Chen & Chen (1995). The second one, named Fourier Neural Operator or FNO, was published in 2020, and it is based on parameterizing the integral kernel in the Fourier space. DeepONet is represented by a summation of products of neural networks (NNs), corresponding to the branch NN for the input function and the trunk NN for the output function; both NNs are general architectures, e.g., the branch NN can be replaced with a CNN or a ResNet. According to Kovachki et al. (2021), FNO in its continuous form can be viewed conceptually as a DeepONet with a specific architecture of the branch NN and a trunk NN represented by a trigonometric basis. In order to compare FNO with DeepONet computationally for realistic setups, we develop several extensions of FNO that can deal with complex geometric domains as well as mappings where the input and output function spaces are of different dimensions. We also develop an extended DeepONet with special features that provide inductive bias and accelerate training, and we present a faster implementation of DeepONet with cost comparable to the computational cost of FNO, which is based on the Fast Fourier Transform. Here we consider 16 different benchmarks to demonstrate the relative performance of the two neural operators, including instability wave analysis in hypersonic boundary layers, prediction of the vorticity field of a flapping airfoil, porous media simulations in complex-geometry domains, etc. We follow the guiding principles of FAIR (Findability, Accessibility, Interoperability, and Reusability) for scientific data management and stewardship. The performance of DeepONet and FNO is comparable for relatively simple settings, but for complex geometries the performance of FNO deteriorates greatly. We also compare theoretically the two neural operators and obtain similar error estimates for DeepONet and FNO under the same regularity assumptions.

42 ENGINEERING↗
DOE OSTI2024

Effect of non-uniform void distributions on the yielding of metals

High-throughput (several thousand) calculations have been carried out to investigate the yield behavior of porous materials with randomly distributed pores, porosity levels over four orders of magnitude and up to a hundred pores per simulation box. To this end, a Galerkin based fast Fourier transform (FFT) formulation was enhanced to deal with high phase contrast materials. In addition, GPU parallelization was employed in solving the governing equation for strain fluctuations using a Krylov iterative solver. Emphasis is laid on the conditions under which percolation of plastically non-deforming zones through the porous network emerge, a regime termed unhomogeneous yielding. By way of contrast, the regime where the plastic strain fluctuations (associated with the heterogeneous void-matrix aggregate) fall below the percolation threshold is defined as homogeneous yielding. Here, we find that nonuniform pore distributions only affect unhomogeneous yielding and have a universal softening effect. The extent of this distribution softening is analyzed as a function of porosity, cell size and number of realizations. Whether the uncovered universal distribution softening has direct implications on failure resistance of porous materials is discussed.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗
DOE OSTI2022

Three-dimensional Skyrme Hartree-Fock-Bogoliubov solver in coordinate-space representation

The coordinate-space representation of the Hartree-Fock-Bogoliubov theory is the method of choice to study weakly bound nuclei whose properties are affected by the quasiparticle continuum space. To describe such systems, we developed a three-dimensional Skyrme-Hartree-Fock-Bogoliubov solver HFBFFT based on the existing, highly optimized and parallelized Skyrme-Hartree-Fock code Sky3D. The code does not impose any self-consistent spatial symmetries such as mirror inversions or parity. The underlying equations are solved in HFBFFT directly in the canonical basis using the fast Fourier transform. To remedy the problems with pairing collapse, we implemented the soft energy cutoff and pairing annealing. The convergence of HFB solutions was improved by a sub-iteration method. The Hermiticity violation of differential operators brought by Fourier-transform-based differentiation has also been solved. Furthermore, the accuracy and performance of HFBFFT were tested by benchmarking it against other HFB codes, both spherical and deformed, for a set of nuclei, both well-bound and weakly-bound.

3D coordinate-space representation↗
DOE OSTI2024

QRCODE: Massively parallelized real-time time-dependent density functional theory for periodic systems

We present a new software module, QRCODE (Quantum Research for Calculating Optically Driven Excitations), for massively parallelized real-time time-dependent density functional theory (RT-TDDFT) calculations of periodic systems in the open-source Qbox software package. Our approach utilizes a custom implementation of a fast Fourier transformation scheme that significantly reduces inter-node message passing interface (MPI) communication of the major computational kernel and shows impressive scaling up to 16,344 CPU cores. In addition to improving computational performance, QRCODE contains a suite of various time propagators for accurate RT-TDDFT calculations. As benchmark applications of QRCODE, we calculate the current density and optical absorption spectra of hexagonal boron nitride (h-BN) and photo-driven reaction dynamics of the ozone-oxygen reaction. We also calculate the second and higher harmonic generation of monolayer and multi-layer boron nitride structures as examples of large material systems. Our optimized implementation of RT-TDDFT in QRCODE enables large-scale calculations of real-time electron dynamics of chemical and material systems with enhanced computational performance and impressive scaling across several thousand CPU cores.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A FFT-based mesoscale continuum dislocation mechanics with defect energy: Applications to composites and polycrystals

A crystal plasticity elastoviscoplastic FFT (fast Fourier transform) formulation with a mesoscale continuum field dislocation mechanics model is presented, which incorporates a defect energy density that depends on GND densities and an associated material length scale. This allows to thermodynamically derive internal length scale dependent intra-crystalline backstress and Peach–Koehler force acting on GND densities. The model considers GND density evolution through a filtered numerical spectral approach, which is coupled with stress equilibrium through the elastoviscoplastic FFT algorithm. The discrete Fourier transform (DFT) method together with finite difference (FD) schemes is applied to solve both the backstress tensor and the Fourier–Green operator. Numerical results are first reported for two-phase laminate composites with plastic single crystal channels and elastic precipitates for shear loadings. Channel size effects are simulated and analyzed on the overall and local hardening behaviors during monotonous loadings. In addition, the evolutions of GND densities and the role of their associated backstress on size effects are examined during reversible shear loading. In a second part, the role of the defect energy internal length scale on polycrystal’s hardening during tension–compression is discussed. The results are compared to those obtained using FFT-based continuum field dislocation mechanics without defect energy.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Effect of neighboring grain orientation on strain localization in slip bands in HCP materials

Particularly in plastically anisotropic crystals, such as hexagonal close packed (HCP) materials, plastic deformation is realized by slip acting in the small volumes within individual crystals. Here we extend a full field fast Fourier transform (FFT)-based elasto-viscoplastic formulation to simulate the development of a single slip band on either prismatic or basal planes spanning a crystal. Calculations of the strain and stress fields induced locally within the band and parent crystal, and ahead of the band/grain boundary junction in the neighboring crystal are analyzed as the slip band intensifies under increasing applied strain. We report a substantial influence of the crystallographic orientation of the nearest neighboring grain on the rate of slip band localization. Performing the analysis on two materials, CP-Ti and Mg, indicates that the strength of the material affects the rate of localization, with stronger materials tending to localize more easily. A slip band tip stress-based criterion is proposed for identifying the nearest neighbor orientations in which slip band transmission is possible and the likely slip system for which it occurs. This indicator is validated against experimental studies on commercially pure Ti, an Mg–Y alloy, and Ti–6Al–4V. Finally, we show that for low GB misorientations, the slip band is likely to transmit into another slip band of the same type in the neighbor grain, while for high GB misorientations, it is likely to transmit into one of a different type or to not transmit at all.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Role of crystallographic orientation on intragranular void growth in polycrystalline FCC materials

In this study, we study the effect of crystallographic orientation and applied triaxiality on the growth of intragranular voids. Two 3D full-field micromechanics methods are used, the dilatational visco-plastic fast-Fourier transform (DVP-FFT) and the crystal plasticity Finite Elements (CP-FE), both of which incorporate a combination of crystalline plasticity and dilatational plasticity. We demonstrate with several select cases that predictions of void growth from both formulations agree qualitatively. With the more computationally efficient DVP-FFT, additional effects of polycrystalline microstructure and the influence of nearest neighborhood are investigated. Crystals bearing a single intracrystalline void are studied in three types of 3D microstructural environments: isolated single crystals, individual equal-sized grains within a regular polycrystal, and individual variable sized grains within a polycrystal with grains and voids randomly located. We show that loading type plays a significant role. In strain-rate controlled conditions, voids in the hardest [111]-crystals grow the fastest in time, whereas in stress-controlled conditions, voids in the softest [100]-crystal grow the fastest in time. The analysis reveals that on average void growth is slower for the same starting orientation in the polycrystal than in the single crystal. We find that at the highest triaxiality tested that the correlation between crystal orientation and void growth rate in the polycrystal strengthens, drawing closer to that seen in the isolated single crystals. These results and model can help guide the microstructural design of polycrystalline materials with high strength and damage-tolerance in high-rate deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Implementation and experimental validation of nonlocal damage in a large-strain elasto-viscoplastic FFT-based framework for predicting ductile fracture in 3D polycrystalline materials

Ductile materials, such as metal alloys, can undergo substantial deformation before failure. Additionally, these materials are usually of polycrystalline composition and exhibit strongly anisotropic behavior at small length scales. Previously developed fast Fourier transform (FFT)-based models can model ductile fracture of isotropic materials or the elastic–plastic behavior of anisotropic polycrystalline materials; however, there remains a need to couple both capabilities. This work extends a large-strain FFT-based crystal plasticity model to simulate ductile fracture of polycrystalline materials. In this work, a triaxiality-based continuum damage mechanics (CDM) formulation is incorporated into a large-strain elasto-viscoplastic FFT (LS-EVPFFT) framework. The CDM formulation is augmented with an integral-based nonlocal regularization approach that correctly handles gas-phase material necessary to model unconstrained surfaces. To validate the damage-enabled LS-EVPFFT framework, mesoscale copper tensile coupons were machined using microwire electrical discharge machining and experimentally characterized using electron backscatter diffraction. In-situ optical digital image correlation was performed during uniaxial testing to provide a side-by-side comparison of the experimental and computational strain fields and stress–strain responses. The damage-enabled LS-EVPFFT framework can simulate the complete macroscopic stress–strain response of ductile polycrystals to failure. The model reproduces necking behavior that qualitatively agrees with experimental observations. By leveraging the relatively low computational cost of the damage-enabled LS-EVPFFT framework, the framework presented here allows the ductile fracture response of 3D polycrystalline materials to be tractably predicted.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Grain size effects on slip band development

Crystallographic slip localizations, known as slip bands, concentrate stress in polycrystals, often leading to the nucleation of damage. Slip band development has been experimentally shown to be sensitive to grain size, tending to develop more frequently and with a greater intensity in large grains. In this work, we investigate the influence of grain size on the propensity for crystallographic slip band development. To this end, we employ the slip band-fast Fourier transform method (SB-FFT). SB-FFT is a 3D, full-field crystal plasticity model that permits the incremental development of discrete crystallographic slip bands according to microstructure and material properties. We present a model Inconel 718 tricrystal to isolate the effect of grain size. Our findings show that slip bands in large grains develop at lower applied strain levels and at a faster rate than slip bands in small grains. The grain size effect is due to a backstress produced by the interaction of the slip band and its neighboring grain. The backstress is most intense at small grain sizes, impeding slip activity within a developing slip band and immediately surrounding the slip band.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Implementation of a Mesh refinement algorithm into the quasi-static PIC code QuickPIC

Plasma-based acceleration (PBA) has emerged as a promising candidate for the accelerator technology used to build a future linear collider and/or an advanced light source. In PBA, a trailing or witness particle beam is accelerated in the plasma wave wakefield (WF) created by a laser or particle beam driver. The WF is often nonlinear and involves the crossing of plasma particle trajectories in real space and thus particle-in-cell methods are used. The distance over which the drive beam evolves is several orders of magnitude larger than the wake wavelength. This large disparity in length scales is amenable to the quasi-static approach. Three-dimensional (3D), quasi-static (QS), particle-in-cell (PIC) codes, e.g., QuickPIC, have been shown to provide high fidelity simulation capability with 2-4 orders of magnitude speedup over 3D fully explicit PIC codes. In PBA, the witness beam needs to be matched to the focusing forces of the WF to reduce the emittance growth. In some linear collider designs, the matched spot size of the witness beam can be 2 to 3 orders of magnitude smaller than the spot size (and wavelength) of the wakefield. Such an additional disparity in length scales is ideal for mesh refinement where the WF within the witness beam is described on a finer mesh than the rest of the WF. A mesh refinement scheme is described that has been implemented into the 3D QS PIC code, QuickPIC. Very fine (high) resolution is used in a small spatial region that includes the witness beam and progressively coarser resolutions in the rest of the simulation domain. A fast multigrid Poisson solver has been implemented for the field solve on the refined meshes and a Fast Fourier Transform (FFT) based Poisson solver is used for the coarse mesh. The code has been parallelized with both MPI and OpenMP, and the parallel scalability has also been improved by using pipelining. A preliminary adaptive mesh refinement technique is described to optimize the computational time for simulations with an evolving witness beam size. Several test problems are used to verify that the mesh refinement algorithm provides accurate results. Additionally, the results are benchmarked against highly resolved simulations exhibiting near-azimuthal symmetry, performed using QPAD—a novel hybrid QS PIC code that uses a PIC description in the coordinates (r, ct – z) and a gridless description in the azimuthal angle, Φ.

Linear collider↗
DOE OSTI2022

Study of the interplay between lower-order and higher-order energetic strain-gradient effects in polycrystal plasticity

in this report strain-gradient (SG) plasticity refers to a class of non-local theories in which gradients of plastic slip determine the storage of geometrically necessary dislocations, introducing a length-scale dependence in the mechanical behavior of crystalline materials, which is otherwise lacking in local theories. In this work, we incorporate lower-order (LO) and higher-order energetic (HOE) strain-gradient effects into a crystal plasticity fast Fourier transform (FFT)-based formulation to investigate the interplay of the length scale that each strain-gradient term introduces at the microscale, and the mechanical properties that result at the macroscale. For an applicable range of length scales, we consider two systems: a 1-D two-phase face centered cubic (FCC) laminate and a 3-D FCC polycrystal, and two uniaxial deformation modes: monotonic tension and cyclic tension–compression. We show that increases in the individual LO and HOE length scales increase the hardening rate and strength of the material, respectively. When combined, the strong LO hardening is less pronounced than the effect alone due to the lowering of the gradients due to the HOE microstress. We demonstrate that the LO and HOE hardening manifest as “isotropic” (yield surface expansion) and “kinematic” (yield surface shift) effects, respectively, consistent with their theoretical origins. We show that in cyclic loading, the Bauschinger effect emerges in both local and non-local calculations and link its origins and severity to the behavior in the strain field, slip-system rates, and the HOE microforce.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Non-local large-strain FFT-based formulation and its application to interface-dominated plasticity of nano-metallic laminates

Here, this paper presents a novel formulation and its robust numerical implementation of strain-gradient (SG) crystal plasticity within a large-strain (LS) elasto-viscoplastic (EVP) fast Fourier transform (FFT)-based micromechanical model. The resulting non-local SG-LS-EVPFFT formulation is used to model and understand the process of kink band formation during layer-parallel compression of nano-metallic laminates (NMLs). NMLs are layered composites with nanoscale thicknesses, thus requiring consideration of the interaction between dislocations and interfaces within the micromechanical model. The length-scale parameter of the SG model is calibrated by simulating a double pile-up and comparing predictions to analytical solution. This required new expressions for the defect energy, resulting in more accurate double pile-up predictions. The calibrated SG-LS-EVPFFT model is then used to simulate layer-parallel compression of copper-niobium NML. Formation of kink bands is predicted, and the model is used to rationalize the microscopic mechanisms enabling the formation process. It is found that accumulation of dislocations at interfaces leads to activation of layer-parallel slip, which in turn leads to kink band formation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Generalized grain boundary constitutive description implemented in a strain-gradient large-strain FFT-based formulation: Application to nano-metallic laminates

Herein this paper presents a general treatment of grain boundary constitutive behavior in the context of strain-gradient (SG) plasticity, and its numerical implementation in a large-strain (LS) elasto-viscoplastic (EVP) fast Fourier transform (FFT)-based micromechanical model. Two novel grain boundary constitutive equations are proposed, allowing for more accurate description of the Burgers vector flow at the grain boundary. The capabilities of the generalized SG-LS-EVPFFT formulation are illustrated for the case of kink-band formation during layer-parallel compression of nano-metallic laminates (NMLs), requiring consideration of the interaction between dislocations and interfaces.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Classification and regression models of audio and vibration signals for machine state monitoring in precision machining systems

Here we present a data-driven method for monitoring machine status in manufacturing processes. Audio and vibration data from precision machining are used for inference in two operating scenarios: (a) variable machine health states (anomaly detection); and (b) settings of machine operation (state estimation). Audio and vibration signals are first processed through Fast Fourier Transform and Principal Component Analysis to extract transformed and informative features. These features are then used in the training of classification and regression models for machine state monitoring. Specifically, three classifiers (K-nearest neighbors, convolutional neural networks and support vector machines) and two regressors (support vector regression and neural network regression) were explored, in terms of their accuracy in machine state prediction. It is shown that the audio and vibration signals are sufficiently rich in information about the machine that 100% state classification accuracy could be accomplished. Data fusion was also explored, showing overall superior accuracy of data-driven regression models.

42 ENGINEERING↗
DOE OSTI2020

Fast GPU 3D diffeomorphic image registration

3D image registration is one of the most fundamental and computationally expensive operations in medical image analysis. Here, we present a mixed-precision, Gauss–Newton–Krylov solver for diffeomorphic registration of two images. Our work extends the publicly available CLAIRE library to GPU architectures. Despite the importance of image registration, only a few implementations of large deformation diffeomorphic registration packages support GPUs. Our contributions are new algorithms to significantly reduce the run time of the two main computational kernels in CLAIRE: calculation of derivatives and scattered-data interpolation. Additionally, we deploy (i) highly-optimized, mixed-precision GPU-kernels for the evaluation of scattered-data interpolation, (ii) replace Fast-Fourier-Transform (FFT)-based first-order derivatives with optimized 8th-order finite differences, and (iii) compare with state-of-the-art CPU and GPU implementations. As a highlight, we demonstrate that we can register clinical images in less than 6 s on a single NVIDIA Tesla V100. This amounts to over 20 speed-up over the current version of CLAIRE and over 30 speed-up over existing GPU implementations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

Feedforward-feedback ammonia control at a water resource recovery facility based on a digital twin with hybrid model

Ammonia-based aeration control (ABAC) at full-scale Water Resource Recovery Facilities (WRRFs) can be challenged by diurnal loading and transport delays. This work addressed these challenges using a hybrid feedforward–feedback controller built on Activated Sludge Model 1 (ASM1), marking the first full-scale deployment to pair a mechanistic feedforward core with data-driven corrections. The objectives were to improve ammonia setpoint tracking, assess performance of the mechanistic model when enhanced with data-driven corrections, and document full-scale operation. The hybrid model incorporates two data-driven components: (1) a Mechanistic Error Forecasting Engine (MEFE), consisting of a multivariate linear regressor and a long short-term memory (LSTM) ensemble. Defying expectations, low-parameter models outperformed more complex alternatives, reducing the mechanistic error by 71%. (2) A Residual Oscillation Forecasting Engine (ROFE), based on Fast Fourier Transform, reduced the remaining error by another 35%. Two proportional–integral (PI) feedback loops further (i) trim the feedforward output and (ii) eliminate residual controller error in the final aerobic zone. In full-scale operation, the controller reduced mean-squared error (MSE) by 94% over the baseline and produced more stable dissolved oxygen (DO) setpoints. Overall, it was proven that layering multi-timescale data-driven models on a mechanistic core can yield reliable ABAC performance at WRRFs.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Fourier-informed knot placement schemes for B-spline approximation

Fitting B-splines to scientific data is especially challenging when the given data contain noise, jumps, or corners. Here, we describe how periodic data sets with these features can be efficiently approximated with B-splines by analyzing the Fourier spectrum of the data. Our method uses a collection of spectral filters to compute high-order derivatives, smoothed versions of noisy data, and the locations of jump discontinuities. Further, these quantities are then combined to choose knots that capture the qualitative features of the data, leading to accurate B-spline approximations with few knots. The method we introduce is direct and does not require any intermediate B-spline fitting before choosing the final knot distribution. Aside from fast Fourier transforms to transfer to and from Fourier space, the method runs in linear time with very little communication. We assess performance on several test cases in one and two dimensions, including data sets with jump discontinuities and noise. These tests show the method fits discontinuous data without spurious oscillations and remains effective in the presence of noise.

97 MATHEMATICS AND COMPUTING↗