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At least 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Multitask graph neural networks for elastoplastic response prediction in dual-phase polycrystals

Microstructure-sensitive prediction of elastoplastic response remains a recurring bottleneck in multiscale damage and fatigue modeling, where large ensembles of statistically distinct polycrystals are required to quantify variability and extreme-value behavior. In this work, we develop a multitask graph neural network (GNN) surrogate that maps dual-phase ferrite–martensite polycrystal microstructures to Statistical Volume Element (SVE)-level elastoplastic Quantities of Interest (QoIs). Each SVE is represented as a grain-adjacency graph, with node features encoding phase, geometry, and crystallographic orientation, and edge features encoding relative misorientation. A message-passing graph convolution generates node embeddings, which are pooled into a graph representation and passed to a multitask regression head that jointly predicts 10 scalar QoIs and vector-valued stress–strain responses in orthogonal loading directions across multiple martensite volume fractions and SVE sizes. Results show high accuracy for scalar QoIs and strong agreement for full stress–strain trajectories, with population envelopes reproducing both median behavior and finite-SVE variability across compositions and partition scales. A unified model trained on pooled volume-fraction data preserves most within-regime accuracy relative to regime-specific models while also capturing the broader cross-regime variation reflected in the pooled test set. Distributional comparisons further demonstrate that the surrogate preserves heterogeneity under SVE partitioning, enabling statistically consistent block-wise random-field construction for mesoscale analyses. Overall, the proposed grain-graph surrogate provides a practical pathway to accelerate ensemble-based studies of SVE-level constitutive variability in dual-phase polycrystals.

Crystal plasticity↗
DOE OSTI2024

A large deformation multiphase continuum mechanics model for shock loading of soft porous materials

A large deformation, coupled finite-element (FE) model is developed to simulate the multiphase response of soft porous materials subjected to high strain-rate loading. The approach is based on the theory of porous media (TPM) at large deformations. Simplifications to the one-dimensional regime studied in the numerical simulations follow. An overview of several different time integration schemes is presented for the purpose of solving the nonlinear dynamic coupled balance of momenta (mixture and fluid) and balance of mass of the mixture equations. Numerical examples are presented for (i) verification against closed-form analytical solutions assuming small loads, (ii) demonstrating large deformation effects at high strain-rate, and (iii) showing differences in deformations between a single-phase elastodynamics model with occluded compressible pore fluid and a multiphase poroelastodynamics model at high strain-rate. The multiphase model shows that the relative motion of the pore fluid significantly dampens the deformation response of the solid skeleton as compared to the single-phase model, and makes it possible to extract quantitative values for the stresses of the different constituents, thereby allowing one to form preliminary conclusions about the onset of damage in the solid skeleton. The novelty of the current work is developing a multiphase, large deformation, mixture theory numerical model for high strain-rate loading of soft porous materials. It was discovered that explicit, adaptive time-stepping Runge–Kutta schemes offer high accuracy at relatively low cost when compared to traditional implicit or explicit central difference time-stepping schemes for shock-like loadings. Here, shock viscosity is added to the mixture momentum balance equation to regularize the shock front, and a stabilization term is added to the mixture mass balance equation to stabilize equal order interpolation finite elements for the coupled finite element solution of multiphase materials.

Engineering↗
DOE OSTI2025

Multiplexing Focusing Analyzer for Efficient Stress-Strain Measurements

Statement of the problem or situation that is being addressed. Although thermal and cold neutron scattering is widely used and is critical for success in many areas of materials science and engineering, relatively low neutron fluxes severely limit applications of not only laboratory neutrons generators, but also large national neutron facilities. State-of-the-art thermal and cold neutron sources are large expensive national facilities, which serve diverse community of scientific and industrial users. The constant need to improve the instruments performance, stems from the fact that neutron methods are gaining in popularity, and becoming more and more powerful, while new neutron sources are not being constructed to keep pace with the developments and needs of the scientific community. Small research reactors at universities and National Labs, and laboratory-based neutron generators, are necessary not only for education and training, but also when samples cannot be transported to other facilities. However, the standard neutron techniques, which were developed for high-flux facilities, require much higher efficiencies to be used effectively with the low fluxes of small sources. Thus, the efficient use of neutron sources, such as with our proposed analyzer, is important for the progress and broader use of these neutron techniques. General statement of how this problem is being addressed. We propose to design and demonstrate novel diffractive optical device, which will enable very efficient residual stress neutron diffractometers. The proposed device will be a multi-foil analyzer, where each foil is constructed of focusing bent single crystals of Si. Such device will enable polychromatic residual stress neutron diffraction. At large national facilities, such as at Oak Ridge National Laboratory, these analyzers would enable very fast measurements for determining residual stress tensors, raster large samples or screen multiple samples. Commercial Applications and Other Benefits The outcome of this project would be the demonstration of commercial devices, novel neutron optical components, which could be utilized to improve the performance of existing instruments or build novel neutron scattering instruments at DOE neutron facilities and commercial laboratory neutron sources. These new devices will widen the scope of research conducted using neutrons and enable measurements not feasible at present. Summary for Members of Congress Thermal and cold neutron beams are a powerful materials science probe, which provide unique information about the structure of matter. The proposed innovations expand the reach of neutron-based investigations to new materials and industries by enabling new instrumentation capabilities, thereby greatly enhancing and expanding the role of small, laboratory-based neutron instrumentation, and improving education and training of neutron users.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2020

Size effect in stainless steel thin wires under tension

Miniaturization of modern devices drives the exploration into how materials behave in small dimensions. However, the mechanical behaviors of micro-scale specimens under varied loading conditions are still challenging to characterize and predict. In this work, specimen size-dependent weakening effect was experimentally revealed in 316L stainless steel thin wires under tension with wire diameter decreasing from 200 μm down to 61 μm. The underlying mechanisms were primarily associated with surface grain softening and strain localization, which were largely dependent on the number of grains across wire diameter. Through an analog composite model with surface and interior grains that follows the Hall-Petch relation, the extent of surface grain softening was found to coincide with the flow stress reduction due to lack of boundary strengthening. Further using elasto-plastic self-consistent polycrystal modeling, the stress-strain behaviors of interior and surface grains were well described in analogy to those of bulk materials with similar-size grains and extremely large grains, respectively. Subsequently, the analog composite model well simulated the specimen size-dependent weakening effect under tension. This article provided more insights into the size effect exploration and proposed a practical model for describing size-dependent mechanical behaviors of small-scale materials to be applied to miniaturized devices.

316L stainless steel↗
DOE OSTI2023

Robust deep learning framework for constitutive relations modeling

Modeling the full-range deformation behaviors of materials under complex loading and materials conditions is a significant challenge for constitutive relations (CRs) modeling. Here, we propose a general encoder-decoder deep learning framework that can model high-dimensional stress-strain data and complex loading histories with robustness and universal capability. The framework employs an encoder to project high-dimensional input information (e.g., loading history, loading conditions, and materials information) to a lower-dimensional hidden space and a decoder to map the hidden representation to the stress of interest. We evaluated various encoder architectures, including gated recurrent unit (GRU), GRU with attention, temporal convolutional network (TCN), and the Transformer encoder, on two complex stress-strain datasets that were designed to include a wide range of complex loading histories and loading conditions. All architectures achieved excellent test results with an root-mean-square error (RMSE) below 1 MPa. Additionally, we analyzed the capability of the different architectures to make predictions on out-of-domain applications, with an uncertainty estimation based on deep ensembles. The proposed approach provides a robust alternative to empirical/semi-empirical models for CRs modeling, offering the potential for more accurate and efficient materials design and optimization.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Predicted Fracture Tendency of Naturally Occurring Aluminum Surface Coatings under Tensile Loading

Naturally occurring coatings on aluminum metal, such as its oxide or hydroxide, serve to protect the material from corrosion. Understanding the conditions under which these coatings mechanically fail is therefore expected to be an important aspect of predictive models for aluminum component lifetimes. To this end, we develop and apply a molecular dynamics (MD) modeling framework for conducting tension tests that is capable of isolating factors governing the mechanical strength as a function of coating chemistry, defect morphology, and variables associated with the loading path. We consider two representative materials, including γ-Al 2 O 3 and γ-Al(OH) 3 (i.e., oxide and hydroxide), both of which form readily as aluminum surface coatings. Our results indicate that defects have a significant bearing on the strength of aluminum oxide, with grain boundaries serving to reduce the strain at failure from ε zz = 0.300 to 0.219, relative to perfect single crystal. Our simulations also predict that porosity lowers the elastic stiffness and yield strength of the oxide. Relative to perfect crystal, we find porosity factors of 5%, 10% and 20% decrease the yield stress by 26%, 36% and 53%, respectively. MD predicts that perfect hydroxide and oxide single crystal have respective strains at failure of 0.08 and 0.31 under tensile uniaxial strain loading, and that the corresponding yield stresses are respectively 1.6 and 11.1 GPa. These data indicate that the hydroxide is substantially more susceptible to mechanical failure than the oxide. Our results, coupled with literature findings that indicate hot and humid conditions favor formation of hydroxide and defective oxide coatings, indicate the potential for a complicated dependence of aluminum corrosion susceptibility and stress corrosion cracking on aging history.

36 MATERIALS SCIENCE↗
DOE OSTI2020

10° off-axis testing of CFRP using DIC: A study on strength, strain and modulus

For the determination of the shear properties such as strength, strain and modulus of unidirectionally reinforced composites, nearly a dozen measurement techniques exist, several of which have found their way into standards. One non-standardized method for sheet materials is the 10° off-axis tensile test of unidirectional coupons. The current work focuses on the experimental investigation of tensile testing of CFRP-UD coupon specimens using the 10° off-axis test and DIC strain mapping to measure the full-field deformation response. A sensitivity analysis on the measured stresses, strains and moduli is performed by varying the aspect ratio of the specimens and the location of strain measurement. Test related uncertainties such as the loading angle and specimen preparation details are investigated and quantified with the help of these full-field DIC measurements.

42 ENGINEERING↗
DOE OSTI2023

A selection approach using high‑oxygen and pond-mimicking culture conditions increases biomass productivity in the industrially relevant diatom Nitzschia inconspicua str. hildebrandi

To meet the energy and food challenges of the 21st century, renewable and sustainable sources of fuel and nutrients are required. Microalgae offer promise in meeting these challenges but must achieve higher rates of areal productivity to compete with fully scaled, existing industries. In this study, we used selective O 2 pressure to attain a ~90% increase in areal biomass productivity relative to the parental strain in the diatom Nitzschia inconspicua str. hildebrandi under pond-mimicking conditions with high O 2 stress. The resulting strain (GAI-337) was tested further for dilution time, culture density, CO 2 supplementation, pH, temperature, and dissolved O 2 concentration under outdoor pond-mimicking conditions to improve areal productivities. These experiments yielded an optimum harvest and dilution time just after sunset, ~0.45 g AFDW L -1 initial culture density for maximal productivities, no requirement for CO 2 gas supplementation or pH control, maximal performance under a diel temperature curve going from 24 °C at night to 36 °C during the day, and benefits from some O 2 removal from the culture by bubbling with air. Using pond-mimicking laboratory bioreactors, N. inconspicua GAI-337 achieved ~42 g AFDW m -2 d -1 , placing it among the most productive microalgal strains tested to date. Nutrient limitation experiments resulted in a biomass composition with 36% of AFDW comprised of lipids (measured as FAMEs) that equated to ~160 Gallons of Gasoline Equivalent energy per ton AFDW, highlighting the potential of GAI337 as a promising renewable fuel feedstock strain.

09 BIOMASS FUELS↗
DOE OSTI2023

Combining synchrotron X-ray diffraction, mechanistic modeling and machine learning for in situ subsurface temperature quantification during laser melting

Laser melting, such as that encountered during additive manufacturing, produces extreme gradients of temperature in both space and time, which in turn influence microstructural development in the material. Qualification and model validation of the process itself and the resulting material necessitate the ability to characterize these temperature fields. However, well established means to directly probe the material temperature below the surface of an alloy while it is being processed are limited. To address this gap in characterization capabilities, a novel means is presented to extract subsurface temperature-distribution metrics, with uncertainty, from in situ synchrotron X-ray diffraction measurements to provide quantitative temperature evolution data during laser melting. Temperature-distribution metrics are determined using Gaussian process regression supervised machine-learning surrogate models trained with a combination of mechanistic modeling (heat transfer and fluid flow) and X-ray diffraction simulation. The trained surrogate model uncertainties are found to range from 5 to 15% depending on the metric and current temperature. The surrogate models are then applied to experimental data to extract temperature metrics from an Inconel 625 nickel superalloy wall specimen during laser melting. The maximum temperatures of the solid phase in the diffraction volume through melting and cooling are found to reach the solidus temperature as expected, with the mean and minimum temperatures found to be several hundred degrees less. The extracted temperature metrics near melting are determined to be more accurate because of the lower relative levels of mechanical elastic strains. However, uncertainties for temperature metrics during cooling are increased due to the effects of thermomechanical stress.

36 MATERIALS SCIENCE↗
DOE OSTI2022

A System-Level Model for Estimating Residual Strain and Life of Nuclear Reactor Coolant System Components Under Connected-System-Thermal–Mechanical Boundary Conditions

Background: Environmental-assisted fatigue (EAF) is a major issue for the long-term survival of nuclear power plant fleets in the U.S. and worldwide. Multi-material welded regions (e.g., nozzles) and other high-stress regions of reactor coolant system (RCS) components are prone to EAF-related damage. Objective: The discussed work describes a system-level finite element (FE) model of RCS components of a pressurized water reactor (PWR). This is with the goal of predicting the stress hotspots, strain residuals, strain amplitudes and the resulting fatigue lives. Methods: Herein, the FE model was developed considering system-level loading conditions (under connected system thermal-mechanical boundary conditions). Thermal-mechanical stress analysis was performed considering thermal stratification and a design-basis reactor loading cycle. Based on the FE model results, the strain residuals, strain amplitudes and resulting fatigue lives of RCS components were predicted. Results: The results show that some of the RCS components can have significantly different strain amplitudes, residual strain, and fatigue lives, despite having similar geometry and material. Higher residual strain can lead to accelerated cyclic hardening of material and the associated effect of EAF. The simulated component-level strain profile (under realistic multi-axial-multi-physics loading cycle) can guide the selection of appropriate test inputs for conducting laboratory-scale EAF tests, which is a focus of future works. Conclusions: Despite similar geometry and material the RCS component can have significantly different strain profiles and resulting fatigue lives. The discussed approach can help to identify and prioritize the RCS components for conducting expensive nondestructive evaluation (NDE) inspections.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
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 OSTI2023

The physics of desiccation cracks 1: Ductile fracturing and dependence on relative humidity

Ductile deformation is ubiquitously found in the shrinkage of geomaterials. The existence of ductility requires elastoplastic mechanics when analyzing the structure deformation under external stress. Here, in this work, we explore the physics of ductile fracturing based on the results from desiccation experiments and triaxial tests. By using the digital image correlation (DIC) method to generate the strain maps of samples undergoing desiccation cracking under different relative humidities, we obtain results showing the previously postulated Cnoidal Wave ductile failure patterns propagating under atmospheric condition-controlled crack velocities. We then correlate these observations with rate-dependent plasticity models calibrated through triaxial tests undergoing several unloading–reloading cycles and velocity stepping. This work demonstrates the necessity to consider ductility in soil cracking, indicating that the formation of crack patterns in soil desiccation is a slow and predictable process.

58 GEOSCIENCES↗
DOE OSTI2021

Data Processing Package for Cyclic Integrated Reversible Bending Fatigue Testing

A data processing software package has been introduced. The package was developed using MATLAB with the aid of the Curve Fitting Toolbox. The package is made up of four modules: pre-processing, data processing for static testing, data processing for monitoring, and data processing for measurements. CIRFT data are structured with multiple levels of architecture involving group, specimen, session, and scan/block. The degree of complexity of the data structure depends on whether a test is static or cyclic.The test results are presented in figures, scatter plots, and tables. For static testing, the output in tables provides bending mechanical properties and characteristic points of moment–curvature relation: flexural rigidities in linear segments of loading and unloading stages, intersection points between characteristic segments of the curve, and equivalent stress and strain quantities. For cyclic testing, the table output lists control and fatigue life and responsive/dependent quantities including moment, curvature, flexural rigidity, flexural hysteresis, rigidity phase angle, and equivalent stresses and strains. In addition, derivatives such as half-gage length and sensor spacing correction are included. The output also provides standard deviations of the reported quantities when they are applicable or available. The data processing package can serve as a fundamental characterization tool in mechanical study of materials. The package is intended primarily for data processing for the CIRFT process and can also be used in applications for which similar testing requirements exist.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Initial Testing of an In Situ Load Retention Aging Vessel

A thermal aging vessel instrumented with load cells was fabricated. The primary function of the vessel is to continuously monitor the in situ load retention of up to three compressed polymer coupons undergoing thermally accelerated aging under nitrogen. A secondary function is to enable gas sampling of the vessel headspace during thermal aging. Heating of the vessel is achieved using a custom heater jacket. To improve upon our conventional aging study methods which require periodic interruption of aging to perform load testing in an Instron machine at room temperature, this technology aims to automate/facilitate data acquisition/analysis, improve data quality, and enable uninterrupted compression of the polymer which represents the service condition. As an example case to assess functionality of the in situ vessel, the load retention of a siloxane elastomer material additively manufactured by direct-ink-writing (DIW) was measured at three different isothermal aging temperatures for ~1 month. Initial compression of the coupons while near the aging temperature was achieved by temporarily opening the heated vessel to access the interior chamber and manually tightening four nuts to drive the heated compression plate down onto the heated coupons. Initial testing demonstrated achievement of the primary load retention monitoring function. Unfortunately, the vessel leaked which prevented gas sampling; an active purge was used to maintain a nitrogen atmosphere. Welded or otherwise sealed joints, which could be implemented in a future design, would likely eliminate leak paths. To apply time-temperature superposition (TTS), a technique used to provide long-term prediction of the load retention from short-term isothermal data, the load retention needed to be calculated relative to the load at an estimated “equilibrium” time, after most of the transient viscoelastic physical relaxation occurred. The peak load immediately after compression could not be used as the load retention basis for two reasons: (1) age-related changes must be isolated from non-age-related physical relaxation before applying TTS and (2) the manual mechanism used to compress the specimens at the aging temperature was neither smooth nor repeatable which affected the peak load value. To better understand the effect of the mode of initial compression on the measured load, and possibly better estimate “equilibrium” physical relaxation times, systematic stress relaxation experiments were performed using an Instron machine with a thermal chamber. At a given temperature, the DIW polymer was compressed to a fixed strain in either a stepped or continuous manner at two different rates, then held at that strain for 24 hrs. The results indicated that, at a given temperature, the different stress relaxation curves appeared to converge to the same curve at some “equilibrium” time when the non-age-related physical relaxation was mostly complete. Though this observation suggests that the discontinuous manual compression employed by the vessel is feasible, a compression mechanism that is rapid, smooth, and repeatable would enhance its use.

36 MATERIALS SCIENCE↗
DOE OSTI2020

In Situ Strain Evolution on Pt Nanoparticles during Hydrogen Peroxide Decomposition

Fundamental understanding of structural changes during catalytic reactions is crucial to understanding the underlying mechanisms and optimizing efficiencies. Surface energy and related catalytic mechanisms are widely studied. However, the catalyst lattice deformation induced by catalytic processes is not well understood. Here, we study the strain in an individual platinum (Pt) nanoparticle (NP) using Bragg coherent diffraction imaging under in situ oxidation and reduction reactions. When Pt NPs are exposed to H 2 O 2 , a typical oxidizer and an intermediate during the oxygen reduction reaction process, alternating overall strain distribution near the surface and inside the NP is observed at the (111) Bragg reflection. In contrast, relatively insignificant changes appear in the (200) reflection. Density functional theory calculations are employed to rationalize the anisotropic lattice strain in terms of induced stress by H 2 O 2 adsorption and decomposition on the Pt NP surface. Our study provides deeper insight into the activity-structure relationship in this system.

3D imaging↗
DOE OSTI2021

Rapid Nb 3 Sn film growth by sputtering Nb on hot bronze

Nb deposited by magnetron sputtering onto hot Cu-15 wt.%Sn bronze substrates at temperatures above 700 °C achieved Nb 3 Sn film growth at a rate of 33 nm min -1 , which was an order of magnitude faster than that achieved for deposition of Nb on bronze at low temperature followed by in situ post reaction at the same high temperatures. Tin content in the Nb 3 Sn films made on hot bronze was ~26.3%, which is significantly higher than ~24.5% obtained by post-reaction as well as for typical bulk reactions between Nb and α -bronze. The Nb 3 Sn lattice parameter was consistent with measured tin content and predicted elastic strain for both routes. Critical temperatures of 14 K–16 K, instead of 18 K, were consistent with elastic strain due to coefficient of thermal expansion mismatch between the Nb 3 Sn and bronze substrate and, for the hot-bronze samples, stress related to the growth mechanism. Films were fully coalesced and had surface roughness values <20 nm over a 100 μ m 2 scan. Grain structure of the Nb 3 Sn films produced by Nb sputtering on hot bronze resembles zone 2 in the Thornton structure-zone diagram, in contrast to the equiaxed grain structure reminiscent of microstructure observed in reacted Nb 3 Sn wires exhibited by the post-reaction route.

Physics↗
DOE OSTI2025

The Work of Mechanical Degradation in Elongating Polymer Melts

Molecular dynamics simulations are used to study the mechanical degradation of well-entangled polymer melts during uniaxial extensional flow. Simulations measure the transient rise in extensional stresses and relate them to the molecular alignment and scission of chain backbones. Intermolecular entanglements couple chain scission in space and time, making degradation sensitive to deformation history and strain rate in ways not displayed by dilute polymer solutions. The rate of chain scission is nonmonotonic and peaks at strains corresponding to the maximum extensibility of entanglement segments but prior to the full extension of chain backbones. We measure a specific work per scission event w* and decompose it into separate contributions associated with chain alignment, chemical bond breaking, and scission-induced plasticity. We find chain scission in melts requires activating plastic dissipation that is multiple orders of magnitude larger than the chemical work required to break a covalent backbone bond. Our findings underscore the critical need to consider bulk polymer mechanics and rheology in designing efficient mechanical degradation and mechanochemical processes.

36 MATERIALS SCIENCE↗