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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

An effective field theory of magneto-elasticity

We utilize the coset construction to derive the effective field theory of magnon-phonon interactions in (anti)-ferromagnetic and ferrimagnetic insulating materials. The action is used to calculate the equations of motion which generalize the Landau-Lifshitz and stress equations to allow for magneto-acoustic couplings to all orders in the fields at lowest order in the derivative expansion. We also include the symmetry breaking effects due to Zeeman, and Dzyaloshinsky-Moriya interactions. This effective theory is a toolbox for the study of magneto-elastic phenomena from first principles. As an example we use this theory to calculate the leading order contribution to the magnon decay width due to its the decay into phonons.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Application of the Continuum Damage Mechanics Wilshire-Cano-Stewart (WCS) Model

In this study, the applications of the continuum damage mechanics-based Wilshire-Cano-Stewart (WCS) model are explored to predict rupture time, minimum-creep-strain-rate (MCSR), damage, damage evolution, and creep deformation. Increase knowledge in manufacturing methods has pushed the limit of material science and the development of new materials. Conventional testing is required to qualify materials against creep which according to the ASME B&PV III code, 10,000+ hours of experiments are necessary for each heat before materials are put into service. This process is costly and not feasible for new materials. As an alternative, models have been employed to predict creep behaviors and reduce the amount of time necessary for material qualification. Many models have been developed to predict distinct creep behaviors and the question of which model is best remains. Amongst current models, the WCS model has emerge with the ability to predict multiple behaviors using an explicit analytical approach with the ability to predict long-term creep. In this study the novel continuum damage mechanics WCS is employed in multiple applications. The goals of the study are (a) to discuss and determine the framework of the WCS model and validated it mathematically and using parametric simulations, (b) applied the model to accelerated creep data to show the capabilities of the model with non-conventional data, and (c) applied a novel numerical method, the datum temperature method (DTM) to show the model extrapolations and interpolations capabilities with limited and reduce data sets. To accomplish these goals, data is gathered for alloy P91 and Inconel 718 to develop and post-audit validate the model. The benefits of using the WCS model is that it provides an explicit stress and temperature dependency ideal for extrapolations, the coupled equations are suitable for finite element analysis (FEA) implementation, and it follows an explicit calibration approach. The model also proves that it can be applied to accelerated testing data and using the DTM.

Cano, Jaime A↗
DOE OSTI2021

A new coupled multiphase flow–finite strain deformation–fault slip framework for induced seismicity

Production of hydrocarbons and water from subsurface reservoirs are known to cause permanent deformation of the reservoir and seismicity along faults both of which are detrimental to sustainable development of natural resources. Most of the prior studies on understanding fluid flow-induced plasticity and seismicity have focused on one or the other phenomenon due to the numerical difficulty associated with simultaneous modeling of the two failure phenomena because stress and deformation evolve non-linearly in both plasticity and seismicity. However, in reservoirs undergoing long-term production, plastic failure can alter the stress paths of points on a fault such that the onset, location, and magnitude of actual seismic events can no longer be predicted by a poroelastic simulation due to inaccurate stress and deformation history. We present a computational framework for coupled multiphase flow, finite strain poroplastic deformation, and dynamic fault slip and use it to understand the impact of plastic deformation on the onset, location, and magnitude of induced fault slip events. We evaluate the impact of plasticity on reservoir pressure, deformation, induced stress, and fault slip by comparing infinitesimal strain elastic and finite strain poro-elastoplastic models. For real-world applications, we consider different scenarios where the reservoir is either mechanically weaker or stronger than the caprock. We analyze the stress evolution as a function of the change in reservoir pressure to understand the role of contrast in reservoir and caprock elastic moduli on geomechanical stability. The results show that the poroplastic reservoir exhibits larger vertical deformation and delayed slip than the poroelastic reservoir after the same amount of oil production. For the same amount of pressure drop, a reservoir with a smaller modulus than the caprock displays a larger vertical displacement and an earlier onset of both plastic failure and fault slip. For a reservoir with a larger modulus than the caprock, vertical displacement is larger on the reservoir top boundary and smaller on the ground surface, and a higher pressure drop is needed to induce plastic failure and fault slip.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Using Explainable Artificial Intelligence to Predict Perovskite Solar Cell Electrical Metastability from Operando Photoluminescence Images in Accelerated Stress Testing

Metal halide perovskite (MHP) solar cells exhibit a metastable response to bias governed by coupled ionic–electronic processes, complicating the conventional reciprocity relation between luminescence intensity and device open-circuit voltage (V oc ). This limits the use of luminescence as a diagnostic for device screening or accelerated stress testing, motivating new approaches that can interpret photoluminescence (PL) signals under nonequilibrium conditions. From the artificial intelligence perspective, we develop an explainable deep learning framework that integrates convolutional neural networks (CNN), long short-term memory (LSTM) layers, and an attention mechanism to learn spatiotemporal features from operando photoluminescence PL image sequences. The model achieves a mean absolute error of ±0.027 V in predicting open-circuit voltage transients and reduces extreme-tail errors by up to 78% compared to physics-based reciprocity calculations. Gradient-weighted Class Activation Mapping (Grad-CAM) provides interpretability by highlighting physically meaningful regions such as electrode edges and emergent defect features. From the engineering application perspective, this framework enables accurate, contactless prediction of device V oc and identification of degradation-relevant features during accelerated aging of perovskite solar cells. This approach demonstrates how explainable AI can enhance operando diagnostics and reliability analysis in photovoltaic devices under nonequilibrium conditions.

14 SOLAR ENERGY↗
DOE OSTI2023

Local, regional, and global adaptations to a compound pandemic-weather stress event

Global food security can be threatened by short-term extreme events that negatively impact food production, food purchasing power, and agricultural economic activity. At the same time, environmental pollutants like greenhouse gases (GHGs) can be reduced due to the same short-term extreme stressors. Stress events include pandemics like COVID-19 and widespread droughts like those experienced in 2015. Here we consider the question: what if COVID-19 had co-occurred with a 2015-like drought year? Using a coupled biophysical-economic modeling framework, we evaluate how this compound stress would alter both agricultural sector GHG emissions and change the number of undernourished people worldwide. We further consider three interdependent adaptation options: local water use for crop production, regional shifts in cropland area, and global trade of agricultural products. We find that GHG emissions decline due to reduced economic activity in the agricultural sector, but this is paired with large increases in undernourished populations in developing nations. Local and regional adaptations that make use of natural resources enable global-scale reductions in impacted populations via increased global trade.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

On the computational solution of vector-density based continuum dislocation dynamics models: A comparison of two plastic distortion and stress update algorithms

Continuum dislocation dynamics models of mesoscale plasticity consist of dislocation transport-reaction equations coupled with crystal mechanics equations. The coupling between these two sets of equations is such that dislocation transport gives rise to the evolution of plastic distortion (strain), while the evolution of the latter fixes the stress from which the dislocation velocity field is found via a mobility law. Earlier solutions of these equations employed a staggered solution scheme for the two sets of equations in which the plastic distortion was updated via time integration of its rate, as found from Orowan's law. In this work, we show that such a direct time integration scheme can suffer from accumulation of numerical errors. We introduce an alternative scheme based on field dislocation mechanics that ensures consistency between the plastic distortion and the dislocation content in the crystal. The new scheme is based on calculating the compatible and incompatible parts of the plastic distortion separately, and the incompatible part is calculated from the current dislocation density field. Stress field and dislocation transport calculations were implemented within a finite element based discretization of the governing equations, with the crystal mechanics part solved by a conventional Galerkin method and the dislocation transport equations by the least squares method. A simple test was first performed to show the accuracy of the two schemes for updating the plastic distortion, which shows that the solution method based on field dislocation mechanics is more accurate. This method then was used to simulate an austenitic steel crystal under uniaxial loading and multiple slip conditions. By considering dislocation interactions caused by junctions, a hardening rate similar to discrete dislocation dynamics simulation results was obtained. Finally, the simulations show that dislocations exhibit some self-organized structures as the strain is increased.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Multi-scale Coupled Processes Modeling of Fractures as Porous, Interfacial and Granular Systems from Rock Images with the Numerical Manifold Method

Abstract The greatest challenges of rigorously modeling coupled hydro-mechanical processes in fractured rocks at different scales are associated with computational geometry. In addition, selections of continuous or discontinuous models, physical laws, and coupling priorities at different scales based on different geometric features determine the applicability of a numerical model for a certain type of problem. In this study, we present our multi-scale modeling capabilities that have been developed based on the numerical manifold method for analyzing coupled hydro-mechanical processes in fractured rocks. Based on their geometric features, the fractures are modeled as continua—finite-thickness porous zones, and discontinua—discontinuous interfaces and microscale asperities and granular systems. Different governing equations, physical laws, coupling priorities, and approaches for addressing fracture intersections and shearing are then applied to describe these. We applied these models to simulate coupled processes in fractured rocks using realistic geometry obtained from rock images at different scales. We first calculated shearing of a single fracture with different models and demonstrated the impacts of asperities on shearing. We then applied the continuous and discontinuous models to simulate a network of rough fractures, demonstrating that contact dynamics contribute significantly to the geometric, multi-physical evolution of systems where rough fractures are not mineral filled. For a discrete fracture network, our coupled processes modeling demonstrates that shearing of the discrete fractures can have a major impact on stress and pore pressure distribution. Lastly, we applied the discontinuous granular model to simulate evolution of a complex granular system with a deformation band, demonstrating that the deformation band can dominate contact dynamics, the structural and the stress evolution of the granular system.

58 GEOSCIENCES↗
DOE OSTI2024

Interim Development of new Class B Code Case with Variable Design Lifetime and enhanced design rules to guard against cyclic structural failure mode

This report summarizes updates on the ongoing development of the new American Society of Mechanical Engineers Section III, Division 5, Class B rules to address the potential failure modes of Class B components. An initial design-by-analysis approach and supporting design rules are presented. The elastic-perfectly plastic (EPP) analysis approach has been adopted for primary stress limit and ratcheting check to prevent the component failure against the structural failure mode against primary load and strain accumulation due to cyclic loads. The creep-fatigue damage assessment uses explicitly defined elastic follow-up calculated from the stress concentration region of given component. Damage fraction calculation uses a novel coupled approach to capture the influence of the elastic follow-up and provide adequate conservatism for Class B components. The proposed Class B rules does not use the stress classification approach and uses the combined loads to assess component.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Embedded training of neural-network subgrid-scale turbulence models

We report that the weights of a deep neural-network model are optimized in conjunction with the governing flow equations to provide a model for subgrid-scale stresses in a temporally developing plane turbulent jet at Reynolds number Re 0 = 6000 . The objective function for training is first based on the instantaneous filtered velocity fields from a corresponding direct numerical simulation, and the training is by a stochastic gradient descent method, which uses the adjoint Navier-Stokes equations to provide the end-to-end sensitivities of the model weights to the velocity fields. In-sample and out-of-sample testing on multiple dual-jet configurations show that its required mesh density in each coordinate direction for prediction of mean flow, Reynolds stresses, and spectra is half that needed by the dynamic Smagorinsky model for comparable accuracy. The same neural-network model trained directly to match filtered subgrid-scale stresses, without the constraint of being embedded within the flow equations during the training, fails to provide a qualitatively correct prediction. The coupled formulation is generalized to train based only on mean-flow and Reynolds stresses, which are more readily available in experiments. The mean-flow training provides a robust model, which is important, though a somewhat less accurate prediction for the same coarse meshes, as might be anticipated due to the reduced information available for training in this case. The anticipated advantage of the formulation is that the inclusion of resolved physics in the training increases its capacity to extrapolate. This is assessed for the case of passive scalar transport, for which it outperforms established models due to improved mixing predictions.

42 ENGINEERING↗
DOE OSTI2020

Shed Light in the DaRk LineagES of the Fungal Tree of Life—STRES

The polyphyletic group of black fungi within the Ascomycota (Arthoniomycetes, Dothideomycetes, and Eurotiomycetes) is ubiquitous in natural and anthropogenic habitats. Partly because of their dark, melanin-based pigmentation, black fungi are resistant to stresses including UV- and ionizing-radiation, heat and desiccation, toxic metals, and organic pollutants. Consequently, they are amongst the most stunning extremophiles and poly-extreme-tolerant organisms on Earth. Even though ca. 60 black fungal genomes have been sequenced to date, [mostly in the family Herpotrichiellaceae (Eurotiomycetes)], the class Dothideomycetes that hosts the largest majority of extremophiles has only been sparsely sampled. By sequencing up to 92 species that will become reference genomes, the “Shed light in The daRk lineagES of the fungal tree of life” (STRES) project will cover a broad collection of black fungal diversity spread throughout the Fungal Tree of Life. Interestingly, the STRES project will focus on mostly unsampled genera that display different ecologies and life-styles (e.g., ant- and lichen-associated fungi, rock-inhabiting fungi, etc.). With a resequencing strategy of 10- to 15-fold depth coverage of up to ~550 strains, numerous new reference genomes will be established. To identify metabolites and functional processes, these new genomic resources will be enriched with metabolomics analyses coupled with transcriptomics experiments on selected species under various stress conditions (salinity, dryness, UV radiation, oligotrophy). The data acquired will serve as a reference and foundation for establishing an encyclopedic database for fungal metagenomics as well as the biology, evolution, and ecology of the fungi in extreme environments.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

Harnessing Electrochemical‐Mechanical Couplings to Improve the Reliability of Solid‐State Batteries

Abstract One key barrier to using lithium‐metal anode batteries is that metal dendrites can penetrate solid electrolytes, causing short‐circuits and battery failures. It is established that this failure is likely caused by crack propagation due to electrodeposition‐induced stresses from lithium metal. This study explores ways to harness these electrochemical‐mechanical couplings to control dendrite growth and improve battery reliability using a phase‐field model and targeted fracture experiments. The results show that dendrite growth can be effectively mitigated by applying mechanical stresses or tailoring the material's fracture toughness. This study also outlines the requirements for compressive stress to halt or deflect dendrites as a function of the overpotential and discusses the role of microstructure in this process.

Monismith, Scott↗
DOE OSTI2021

Incorporating point defect generation due to jog formation into the vector density-based continuum dislocation dynamics approach

During plastic deformation of crystalline materials, point defects such as vacancies and interstitials are generated by jogs on moving dislocations. A detailed model for jog formation and transport during plastic deformation was developed within the vector density-based continuum dislocation dynamics framework. Here as a part of this model, point defect generation associated with jog transport was formulated in terms of the volume change due to the non-conservative motion of jogs. Balance equations for the vacancies and interstitials including their rate of generation due to jog transport were also formulated. A two-way coupling between point defects and dislocation dynamics was then completed by including the stress contributed by the eigen-strain of point defects. A jog drag stress was further introduced into the mobility law of dislocations to account for the energy dissipation during point defects generation. A number of test problems and a fully coupled simulation of dislocation dynamics and point defects generation and diffusion were performed. The results show that there is an asymmetry of vacancy and interstitial generation due to the different formation energies of the two types of defects. The results also show that a higher hardening rate and a higher dislocation density are obtained when the point defect generation mechanism is coupled to dislocation dynamics.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Integrated modeling of cracking during deep penetration laser welding of nickel alloys

During deep penetration laser welding of nickel alloys, interactions between composition and processing conditions can lead to the formation of defects. Inconel 740H, for example, has demonstrated a susceptibility to horizontal fusion zone cracking at locations between 70% and 80% of the weld depth during laser welding at powers above 5 kW. Coupling three-dimensional heat transfer, fluid flow, and stress modeling tools allowed that both the strain rate and stress normal to the solidification direction to be calculated. In the Inconel 740H welds, cracks formed at locations where the strain rate and stress simultaneously reached critical levels. No cracking was observed in the Inconel 690 welds, since the strain rate and stress did not simultaneously reach these critical levels.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Nematic quantum criticality in an Fe-based superconductor revealed by strain-tuning

Quantum criticality may be essential to understanding a wide range of exotic electronic behavior; however, conclusive evidence of quantum critical fluctuations has been elusive in many materials of current interest. An expected characteristic feature of quantum criticality is power-law behavior of thermodynamic quantities as a function of a nonthermal tuning parameter close to the quantum critical point (QCP). Here, we observed power-law behavior of the critical temperature of the coupled nematic/structural phase transition as a function of uniaxial stress in a representative family of iron-based superconductors, providing direct evidence of quantum critical nematic fluctuations in this material. These quantum critical fluctuations are not confined within a narrow regime around the QCP but rather extend over a wide range of temperatures and compositions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Review—The Lithiation/Delithiation Behavior of Si-Based Electrodes: A Connection between Electrochemistry and Mechanics

Silicon is a promising alternative anode material to graphite because of its high gravimetric and volumetric energy densities. However, severe capacity fading is observed in Si electrodes, and it is a result of mechanical changes of Si, such as volume changes, stress or fracture. Furthermore, these mechanical behaviors are strongly coupled with the electrochemistry of the Li-Si alloying reaction in Si-based electrodes, including both thermodynamics and kinetics. Therefore, the electrochemical properties of Si-based electrodes are strongly dependent on the control of the mechanics of Si during lithiation/delithiation. As such, it is very important to understand the correlation between electrochemistry and mechanics. Here, we review lithiation/delithiation behaviors of various types of Si-based electrodes, applying a fundamental understanding of electrochemistry and mechanics and the correlation between them.

25 ENERGY STORAGE↗
DOE OSTI2024

Modelling of cracking during beam oscillation laser welding of a creep-resistant nickel alloy

During high power laser welding of Inconel 740H, horizontal solidification cracks form at locations between approximately 70–80% of the weld depth. With the integration of circular beam oscillation, the laser energy density distribution and underlying thermo-mechanical conditions were altered. By coupling three-dimensional heat transfer, fluid flow, and stress modelling tools, the role that circular beam oscillation plays in the formation of the strain rates and stresses driving this cracking phenomenon was identified. While the addition of a circular oscillation pattern appeared to lower the stress levels along the solidification front, it did not eliminate the appearance of horizontal cracking. Only when the beam amplitudes reached 1.6 mm did solidification cracking disappear, but the weld depths were also significantly reduced.

Gao, Mingze↗
DOE OSTI2025

Q2 Report for FY25 Theory and Simulation Performance Target: Development of an integrated modeling framework for fusion reactor design and assessment

This report describes the work and activities carried out towards the completion of each of the following milestones in FY25 Q2: 1. Demonstrate workflow for generating self-consistent CESOL plasma profiles + first wall and divertor loading prediction and generate the CAT plasma and neutron loading needed for further engineering analysis: $\circ$ Run CESOL with BOUT++/Hermes-3 and immersed boundary condition to directly map to wall: • Run BOUT++/Hermes-3 through the IPS workflow to find radial particle and energy diffusivities to match either the Eich or the physics-based scaling of the SOL heat flux width, and • Expand source of first wall heat flux to include charged particles, neutrals, and radiation from the core+edge. 2. Generate medium fidelity parametrized CAD: $\circ$ Develop the TRACER tool to read an existing CAD, regenerate the geometry based on vertex location and connectivity information, define vertex translation and parameters needed for scaling the CAD, and $\circ$ Utilize the FreeGS code to determine CAT PF coil placement, including minimizing the number of coils, coil current, and electromechanical stresses. 3. Utilize plasma loading for engineering analysis: $\circ$ Couple the plasma loading to input for OpenFOAM and demonstrate initial test of thermal analysis of CAT first wall loading with typical DCLL blanket component cooling boundary conditions. 4. Demonstrate nuclear analysis: $\circ$ Apply initial analysis of tritium transport in DCLL blanket by evaluating spatially resolved tritium generation rates, tritium diffusion and convection.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗