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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 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
NASA NTRS2018

A Dual Spring Modeling Approach for Static and Fatigue Failure Assessments of Carbon/Epoxy Composite Sub-Elements

A dual spring model is developed for the static and fatigue damage predictions of laminates interface in composite structures. Stress concentrations can be induced by the defects formed in the fabrication or service process. A conventional S-N based fatigue damage model may not be accurate to predict the fatigue life of a structure with high stress concentration. With the dual spring model, static delamination failure can be simulated using springs of cohesive type material model while fatigue delamination development can be predicted using linear springs, where the crack driving force is computed based on virtual crack closure technique (VCCT). A Paris law type fatigue growth law with its mode mixity is applied for fatigue crack growth prediction. After verified using benchmark examples, including Double Cantilever Beam (DCB), End-Notched Flexure (ENF) and Mix-Mode Bending (MMB), the proposed dual spring model is applied in the static and fatigue damage prediction of NASA/Boeing sub-elements and UTC sub-elements.

Cui, Xiaodong↗
DOE OSTI2017

Assessing the Validity of the Simplified Potential Energy Clock Model for Modeling Glass-Ceramics

Glass-ceramic seals may be the future of hermetic connectors at Sandia National Laboratories. They have been shown capable of surviving higher temperatures and pressures than amorphous glass seals. More advanced finite-element material models are required to enable model-based design and provide evidence that the hermetic connectors can meet design requirements. Glass-ceramics are composite materials with both crystalline and amorphous phases. The latter gives rise to (non-linearly) viscoelastic behavior. Given their complex microstructures, glass-ceramics may be thermorheologically complex, a behavior outside the scope of currently implemented constitutive models at Sandia. However, it was desired to assess if the Simplified Potential Energy Clock (SPEC) model is capable of capturing the material response. Available data for SL 16.8 glass-ceramic was used to calibrate the SPEC model. Model accuracy was assessed by comparing model predictions with shear moduli temperature dependence and high temperature 3-point bend creep data. It is shown that the model can predict the temperature dependence of the shear moduli and 3- point bend creep data. Analysis of the results is presented. Suggestions for future experiments and model development are presented. Though further calibration is likely necessary, SPEC has been shown capable of modeling glass-ceramic behavior in the glass transition region but requires further analysis below the transition region.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Development of Macroscale Models of UO 2 Fuel Sintering and Densification using Multiscale Modeling and Simulation

Light water reactor fuel pellets are fabricated using sintering to final densities of 95% or greater. During reactor operation, the porosity remaining in the fuel after fabrication decreases further due to irradiation-assisted densification. While empirical models have been developed to describe this densification process, a mechanistic model is needed as part of the ongoing work by the NEAMS program to develop a more predictive fuel performance code. In this work we will develop a phase field model of sintering of UO 2 in the MARMOT code, and validate it by comparing to published sintering data. We will then add the capability to capture irradiation effects into the model, and use it to develop a mechanistic model of densification that will go into the BISON code and add another essential piece to the microstructure-based materials models. The final step will be to add the effects of applied fields, to model field-assisted sintering of UO 2 . The results of the phase field model will be validated by comparing to data from field-assisted sintering. Tasks over three years: 1. Develop a sintering model for UO 2 in MARMOT 2. Expand model to account for irradiation effects 3. Develop a mechanistic macroscale model of densification for BISON

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Active and Transfer Learning of High-Dimensional Neural Network Potentials for Transition Metals

Classical molecular dynamics (MD) simulations represent a very popular and powerful tool for materials modeling and design. The predictive power of MD hinges on the ability of the interatomic potential to capture the underlying physics and chemistry. There have been decades of seminal work on developing interatomic potentials, albeit with a focus predominantly on capturing the properties of bulk materials. Such physics-based models, while extensively deployed for predicting the dynamics and properties of nanoscale systems over the past two decades, tend to perform poorly in predicting nanoscale potential energy surfaces (PESs) when compared to high-fidelity first-principles calculations. These limitations stem from the lack of flexibility in such models, which rely on a predefined functional form. Machine learning (ML) models and approaches have emerged as a viable alternative to capture the diverse size-dependent cluster geometries, nanoscale dynamics, and the complex nanoscale PESs, without sacrificing the bulk properties. Here, in this study, we introduce an ML workflow that combines transfer and active learning strategies to develop high-dimensional neural networks (NNs) for capturing the cluster and bulk properties for several different transition metals with applications in catalysis, microelectronics, and energy storage, to name a few. Our NN first learns the bulk PES from the high-quality physics-based models in literature and subsequently augments this learning via retraining with a higher-fidelity first-principles training data set to concurrently capture both the nanoscale and bulk PES. Our workflow departs from status-quo in its ability to learn from a sparsely sampled data set that nonetheless covers a diverse range of cluster configurations from near-equilibrium to highly nonequilibrium as well as learning strategies that iteratively improve the fingerprinting depending on model fidelity. All the developed models are rigorously tested against an extensive first-principles data set of energies and forces of cluster configurations as well as several properties of bulk configurations for 10 different transition metals. Our approach is material agnostic and provides a methodology to transfer and build upon the learnings from decades of seminal work in molecular simulations on to a new generation of ML-trained potentials to accelerate materials discovery and design.

36 MATERIALS SCIENCE↗
DOE OSTI2021

A new method for obtaining model-free viscoelastic material properties from atomic force microscopy experiments using discrete integral transform techniques

Viscoelastic characterization of materials at the micro- and the nanoscale is commonly performed with the aid of force–distance relationships acquired using atomic force microscopy (AFM). The general strategy for existing methods is to fit the observed material behavior to specific viscoelastic models, such as generalized viscoelastic models or power-law rheology models, among others. Here we propose a new method to invert and obtain the viscoelastic properties of a material through the use of the Z-transform, without using a model. We present the rheological viscoelastic relations in their classical derivation and their z-domain correspondence. We illustrate the proposed technique on a model experiment involving a traditional ramp-shaped force–distance AFM curve, demonstrating good agreement between the viscoelastic characteristics extracted from the simulated experiment and the theoretical expectations. We also provide a path for calculating standard viscoelastic responses from the extracted material characteristics. The new technique based on the Z-transform is complementary to previous model-based viscoelastic analyses and can be advantageous with respect to Fourier techniques due to its generality. Additionally, it can handle the unbounded inputs traditionally used to acquire force–distance relationships in AFM, such as ramp functions, in which the cantilever position is displaced linearly with time for a finite period of time.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Asymmetric pathways for lithium extraction and recovery based on the two-phase equilibrium of layered oxides

Electrochemical intercalation offers a promising platform for Li + extraction. However, only limited types of electrode materials have been investigated. The challenge to broaden and tailor materials for electrochemical intercalation-based Li + extraction lies in the lack of understanding of material’s response upon co-intercalation of multiple ions, therefore, paired process design to enable reversible Li + extraction and recovery. Here, we showcase the design of asymmetric ion pathways for Li + extraction and recovery for host material with complex Li + and Na + interaction using layered cobalt oxide as a model material. The two-phase equilibrium of Na 0.48 CoO 2 and Li 0.94 CoO 2 governs Li + selectivity when a high depth of intercalation is achieved (low vacancy level). We show that the relative rate between ion exchange and intercalation is critical to determine the ion pathways. The relationship can be quantitatively compared using the average pseudo ion exchange rate (C pseudoIX ) and the intercalation rate (C inter ). The ion pathways at the three regimes with C pseudoIX > C inter , C pseudoIX ~ C inter , and C pseudoIX < C inter are constructed. By selecting the optimized ion pathway and particle size, we demonstrate 9.7×10 4 Li + selectivity with 99% purity Li + recovery from an initial 1:1000 Li: Na molar ratio solution using 115 mAh/g specific capacity.

electrochemistry↗
DOE OSTI2024

Constitutive Models via Automatic Differentiation v.1.0.0

SAND2024-00905O Constitutive Models via Automatic Differentiation (CMAD) provides a software framework for solving constitutive or material model calibration problems. It relies on JAX's automatic differentiation capabilities to compute the derivatives needed for both forward and adjoint sensitivity analyses. The software can be used to implement constitutive models and calibrate the parameters from experimental data. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Seidl, Daniel↗
DOE OSTI2016

Development and Validation of Accident Models for FeCrAl Cladding

The purpose of this milestone report is to present the work completed in regards to material model development for FeCrAl cladding and highlight the results of applying these models to Loss of Coolant Accidents (LOCA) and Station Blackouts (SBO). With the limited experimental data available (essentially only the data used to create the models) true validation is not possible. In the absence of another alternative, qualitative comparisons during postulated accident scenarios between FeCrAl and Zircaloy-4 cladded rods have been completed demonstrating the superior performance of FeCrAl.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
NASA NTRS2001

Evaluation of a Linear Cumulative Damage Failure Model for Epoxy Adhesive

Recently a significant amount of work has been conducted to provide more complex and accurate material models for use in the evaluation of adhesive bondlines. Some of this has been prompted by recent studies into the effects of residual stresses on the integrity of bondlines. Several techniques have been developed for the analysis of bondline residual stresses. Key to these analyses is the criterion that is used for predicting failure. Residual stress loading of an adhesive bondline can occur over the life of the component. For many bonded systems, this can be several years. It is impractical to directly characterize failure of adhesive bondlines under a constant load for several years. Therefore, alternative approaches for predictions of bondline failures are required. In the past, cumulative damage failure models have been developed. These models have ranged from very simple to very complex. This paper documents the generation and evaluation of some of the most simple linear damage accumulation tensile failure models for an epoxy adhesive. This paper shows how several variations on the failure model were generated and presents an evaluation of the accuracy of these failure models in predicting creep failure of the adhesive. The paper shows that a simple failure model can be generated from short-term failure data for accurate predictions of long-term adhesive performance.

Richardson, David E.↗
DOE OSTI2021

Materials Challenges and Opportunities for Energy Generation, Conversion, Delivery, and Storage (Applied Energy Tri-Laboratory Consortium Workshop Report)

This report documents the outcomes of the Tri-Laboratory Materials Workshop that was held July 31 and August 1, 2019 to begin addressing the needs, opportunities, and challenges associated with the development, fabrication, and testing of the needed materials and components for integrated hybrid energy systems (i.e., incorporating nuclear, fossil, and renewables for electric and thermal applications). This was accomplished by assembling the research program leads and principal investigators at Idaho National Laboratory (INL), National Energy Technology Laboratory (NETL), and National Renewable Energy Laboratory (NREL), who support the research and development of new technology and system integration. The team then identified and prioritized key materials development needs. This effort was intended to enhance communications and synergy among the Tri-Lab partners. Advanced functional and structural materials are central to transformative energy technologies for energy generation, conversion, delivery, and storage. With that in mind, the workshop focused on identifying and assessing the foundational materials research needs at both the basic and applied levels. Materials challenges include the ability to withstand harsh environments, such as high temperatures and pressures, corrosion, oxidation, or irradiation while maintaining flexible mission profiles and long service lifespans. Advanced energy system material challenges and needs range from materials for the capture, upgrading/concentration, storage, and delivery of low-grade heat to materials for high temperature environments that involve liquid metals, molten salt, and very high temperature gas heat delivery and storage systems. Material improvements are needed for hybrid energy systems due to accelerated corrosion and stress-fatigue failure of materials and equipment, which results from increased frequency and amplitude of thermal, mechanical, and electrical cycling of systems components. Multifunctional materials are needed for high temperature solid-oxide fuel cells, advanced electrochemical reactors, and in-process separation. Relative to materials manufacturing, application of advanced additive and subtractive methods need to be understood to develop both thin-layer homogenous materials and materials of graded composition. Materials modeling and machine learning will be critical to accelerate the design and production of power electronics, and nuclear reactor materials and fuel, as well as to gain an understanding of beneficial materials phenomena or deleterious microstructure evolution. There is also a need for standardized models, computational structures, data reporting protocols and modeling tools across the three laboratories. This would allow consistent results, analysis, and data sharing. Combining computational capabilities between the three laboratories (e.g., hardware, software) would greatly increase computational capabilities and throughput. The workshop identified the need for laboratories to anticipate and address problems that will occur during scale-up. Laboratory work must connect with industry to ensure that research focuses on processes that are scalable and marketable. Industry input and perspective are essential to guide laboratory research to meet these requirements and deploy new technology in industrial demonstrations. Another aspect of scale-up is the integration of multiple systems since new challenges often arise at the subsystem interfaces. Establishing a scale-up manufacturing demonstration/pilot plant, potentially as an industrial user facility, would be beneficial to the laboratories and industry. That modular scale-up manufacturing demonstration/pilot plant would allow researchers to find and resolve interface problems that cannot be identified by focusing only on individual parts. Communication exchanges among the organizers, attendees, and workshop survey responses indicate that the workshop was successful in achieving its goal to identify key technology gaps and research needs. Strong positive feedback was received on the sharing of ideas, capabilities, talent, and passion to move forward on the materials-related action items.

36 MATERIALS SCIENCE↗
DOE OSTI2017

An EBSD Evaluation of the Microstructure of Crept Nimonic 101 for the Validation of a Polycrystal–Plasticity Model

Nimonic 101 is one of the early nickel-based superalloys developed for the use in gas turbines. In such environments, the material is exposed to a combination of both high temperatures and mechanical loads for a long duration. Hence, thermal creep is of the utmost concern as it often limits service life. This study focuses on creep tests, carried out on Nimonic 101 at different temperatures under a constant tensile load of 735 MPa. To characterize the microstructural evolution, electron backscatter diffraction (EBSD) measurements were employed before and after loading. At higher temperatures, a significant change of the microstructure was observed. The grains elongated and aligned their orientation along the load axis. In parallel, a crystal plasticity material model has been set up in the classical large deformation framework. Modeling results are compared to the acquired EBSD data.

36 MATERIALS SCIENCE↗
DOE OSTI2016

A DGTD method for the numerical modeling of the interaction of light with nanometer scale metallic structures taking into account non-local dispersion effects

The interaction of light with metallic nanostructures is increasingly attracting interest because of numerous potential applications. Sub-wavelength metallic structures, when illuminated with a frequency close to the plasma frequency of the metal, present resonances that cause extreme local field enhancements. Exploiting the latter in applications of interest requires a detailed knowledge about the occurring fields which can actually not be obtained analytically. For the latter mentioned reason, numerical tools are thus an absolute necessity. The insight they provide is very often the only way to get a deep enough understanding of the very rich physics at play. For the numerical modeling of light-structure interaction on the nanoscale, the choice of an appropriate material model is a crucial point. Approaches that are adopted in a first instance are based on local (i.e. with no interaction between electrons) dispersive models, e.g. Drude or Drude–Lorentz models. From the mathematical point of view, when a time-domain modeling is considered, these models lead to an additional system of ordinary differential equations coupled to Maxwell's equations. However, recent experiments have shown that the repulsive interaction between electrons inside the metal makes the response of metals intrinsically non-local and that this effect cannot generally be overlooked. Technological achievements have enabled the consideration of metallic structures in a regime where such non-localities have a significant influence on the structures' optical response. This leads to an additional, in general non-linear, system of partial differential equations which is, when coupled to Maxwell's equations, significantly more difficult to treat. Nevertheless, dealing with a linearized non-local dispersion model already opens the route to numerous practical applications of plasmonics. In this work, we present a Discontinuous Galerkin Time-Domain (DGTD) method able to solve the system of Maxwell's equations coupled to a linearized non-local dispersion model relevant to plasmonics. While the method is presented in the general 3D case, numerical results are given for 2D simulation settings.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

An Implementation of ICME in Materials Information Exchanging Interfaces

The Integrated Computational Materials Engineering (ICME) approach provides a new paradigm for improving the performance of existing materials or discovering and developing new materials. It focuses on developing effective connections between isolated engineering fields, to bring quantitative processing-structure-property relationships and abundant validated data that populate the knowledge base for accelerating the research of new materials while reducing the cost of development. The data exchanging interfaces play a key role in building such ICME connections among different materials models, simulation tools and individual organizations. With implementations of information exchanging interface between different materials database, and interface between database and applications, this paper concludes that in building effective ICME applications, 1) standards-compliant interface can improve the exchange efficiency; 2) popular web service enables automated online materials data transfer; 3) customized data interoperation scripts can provide flexibility and productivity.

36 MATERIALS SCIENCE↗
DOE OSTI2019

LEMD

Deep neural network-based force field enables researchers to study materials systems of large size and/or time scale efficiently with comparable accuracy to DFT-based methods. However, such force fields, if improperly trained or mistakenly selected, could result in ill-conditioned results. This SBIR Phase I project has explored the possibility to characterize and index force fields in Deep potential theme by quantizing local atomic environments of atoms in a simulation system. This project has also demonstrated the feasibility of building a public accessible web infrastructure providing high quality machine learning algorithm-based force field for next generation materials modeling and simulation to accelerate the study and discovery of new energy-related materials.

Su, Ninghai↗
NASA NTRS1985

Nonlinear finite element models of laminated plates and shells

In this expository paper a first-order shear deformation laminate theory that accounts for the von Karman strains is described and its finite element model is developed. The element also accounts for Hill's elastic-perfectly plastic material model. Sample applications of the present element to linear and nonlinear bending of laminated plates and shells are presented. Numerical results showing the effects of boundary conditions, lamination scheme, and loading on the deflections and stresses are also presented. It is found that the effect of shear deformation and boundary conditions on deflections are significant.

Redddy, J. N.↗
NASA NTRS2005

The Effect of Fiber Architecture on Matrix Cracking in Sic/sic Cmc's

Applications incorporating silicon carbide fiber reinforced silicon carbide matrix composites (CMC's) will require a wide range of fiber architectures in order to fabricate complex shape. The stress-strain response of a given SiC/SiC system for different architectures and orientations will be required in order to design and effectively life-model future components. The mechanism for non-linear stress-strain behavior in CMC's is the formation and propagation of bridged-matrix cracks throughout the composite. A considerable amount of understanding has been achieved for the stress-dependent matrix cracking behavior of SiC fiber reinforced SiC matrix systems containing melt-infiltrated Si. This presentation will outline the effect of 2D and 3D architectures and orientation on stress-dependent matrix-cracking and how this information can be used to model material behavior and serve as the starting point foe mechanistic-based life-models.

Morscher, Gregory N.↗
DOE OSTI2024

Modeling inter- and intra-granular dislocation transport using crystal plasticity

Here, this work presents the development of a crystal plasticity material model that incorporates both dislocation transport within grains and dislocation transfer across grain boundaries. This model has been implemented in the open-source finite element code MOOSE. In addition, a novel geometry-based criterion is developed to determine the direction of dislocation transfer across grain boundaries. The transfer criterion incorporates the geometric features of the grain boundary, such as the grain boundary plane normal, and its misorientation, which is accounted for through the orientation of the incoming and outgoing slip systems. The model is tested with several cases, including a copper single crystal, bi-crystal, and polycrystal. The development of the transfer criterion, implementation of the model, and its application to these test cases are discussed in detail.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Development and Validation of Accident Models for U 3 Si 2

The purpose of this milestone report is to present the work completed in regards to material model development for U 3 Si 2 fuel and highlight the results of applying these models to Reactivity Initiated Accidents (RIA), Loss of Coolant Accidents (LOCA), and Station Blackouts (SBO). With the limited experimental data available (essentially only the data used to create the models) true validation is not possible. In the absence of another alternative, code-to-code comparisons have been completed. Qualitative comparisons during postulated accident scenarios between U 3 Si 2 and UO 2 fueled rods have also been completed demonstrating the superior performance of U 3 Si 2 .

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗