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At least 739 records · Page 41

Uncertainty Reduction With Multi-Model Monte Carlo for Crystal Plasticity Simulations of Additively Manufactured Metals

In this work, multi-model Monte Carlo estimators are developed to reduce uncertainty in quantities of interest (QoIs) extracted from crystal plasticity simulations of additively manufactured (AM) metals. A significant concern in AM parts is uncertainty in mechanical properties caused in part by complex microstructures that arise from the AM process. Quantifying uncertainty in microstructure-sensitive behavior using experiments alone is costly, especially when mechanical allowables must be established. Quantitative relationships among microstructure, micromechanical metrics like slip accumulation, crack initiation, and failure are also difficult to capture with limited experiments. Crystal plasticity material models instead enable computational prediction of micromechanical stress and strain fields given a discretized microstructure. However, high-fidelity finely discretized crystal plasticity simulations are computationally expensive, while lower-fidelity models are less accurate and generally biased, making uncertainty quantification and reduction computationally difficult as well. Multi-model Monte Carlo methods leverage correlations between high- and low-fidelity models to produce unbiased estimators for QoIs with reduced uncertainty relative to standard Monte Carlo. Crystal plasticity QoIs considered in this work include yield strength and the mean and extreme values of micromechanical fields that are relevant to crack initiation. Multi-model Monte Carlo estimators are developed for each individual QoI and several groups of QoIs. The results of this work establish relationships among model correlations, sample allocation, and uncertainty reduction for different combinations of QoIs and demonstrate a trend of less uncertainty reduction as QoIs become more sensitive to local microstructure. Limitations from using pilot samples to estimate model covariances and train low-fidelity models are also addressed. The uncertainty reduction achieved by multi-model Monte Carlo is an important step toward using computational mechanics models to predict microstructure-sensitive crack initiation and failure in AM parts.

uncertainty quantification↗

Microstructure dependent shear localization in 316L SS

Shear localization is characterized by the concentration of plastic deformation within narrow bands of material and constitutes the precursor to failure in materials subjected to high strain rates. These bands have been observed experimentally, but classical continuum material models have not been able to fully capture their development. The aim of this research is to investigate the role of microstructural differences in the dynamic shear response of wrought and additively manufactured (AM) 316L SS. Compact Forced Simple Shear specimens for Digital Image Correlation (CFSS-DIC) of wrought and additively manufactured 316L SS were tested on a Split Hopkinson Pressure Bar (SHPB) in conjunction with infrared thermometry measurements. Results indicate that the microstructures of wrought and AM 316L SS exhibit differences that affect the shear response of this materials. In conclusion, CFSS-DIC samples tested on the SHPB did not exhibit recrystallization inside the shear region, fact confirmed by thermometry measurements.

36 MATERIALS SCIENCE↗

Computationally Guided Design of Polymer-Coated Microparticles as Reusable Materials

Long-duration space exploration missions and sustained lunar or Martian surface operations present greater demands for multifunctional and reusable materials. By scaling down the amount of material to be launched from Earth, both mission cost and risk can be reduced. In this regard, leveraging in-space manufacturing capabilities with reusable feedstock materials is an attractive option, as it will allow for articles to be generated on demand, utilized, and then recycled for additional use. NASA’s Enabling Sustained Presence Using Recyclables (ESPUR) project aims to develop reusable materials using polymer-coated microparticles that are bonded via reversible Diels-Alder reactions, where only modest heat is needed to trigger the reverse reaction and enable reuse. For proof-of-concept demonstration, research is currently focused on the fabrication of epoxy microparticles that contain a copoly(carbonate urethane) coating with maleimide and furan functionalities. Here, we discuss the integration of computational materials modeling approaches to help navigate the large design space in this development effort. We perform molecular dynamics (MD) simulations with atomistic and coarse-grained models of the copolymer, which allow us to evaluate the effects of design parameters like the molecular weight and composition on the molecular interactions and chain dynamics. We show how the properties change with the reversible bonds. We also leverage discrete element method (DEM) simulations to assess how microparticle design parameters like the size ratio and volume fraction can be tuned to increase the packing density and number of microparticle contacts to improve the mechanical properties. Our results demonstrate how computational tools can be used in close collaboration with experimental efforts to accelerate material design.

reusable materials↗

Thermodynamic Activity Measurements with Knudsen Cell Mass Spectrometry

Coupling the Knudsen effusion method with mass spectrometry has proven to be one of the most useful experimental techniques for studying the equilibrium between condensed phases and complex vapors. The Knudsen effusion method involves placing a condensed sample in a Knudsen cell, a small "enclosure", that is uniformly heated and held until equilibrium is attained between the condensed and vapor phases. The vapor is continuously sampled by effusion through a small orifice in the cell. A molecular beam is formed from the effusing vapor and directed into a mass spectrometer for identification and pressure measurement of the species in the vapor phase. Knudsen cell mass spectrometry (KCMS) has been used for nearly fifty years now and continues to be a leading technique for obtaining thermodynamic data. Indeed, much of the well-established vapor specie data in the JANAF tables has been obtained from this technique. This is due to the extreme versatility of the technique. All classes of materials can be studied and all constituents of the vapor phase can be measured over a wide range of pressures (approximately 10(exp -4) to 10(exp -11) bar) and temperatures (500-2800 K). The ability to selectively measure different vapor species makes KCMS a very powerful tool for the measurement of component activities in metallic and ceramic solutions. Today several groups are applying KCMS to measure thermodynamic functions in multicomponent metallic and ceramic systems. Thermodynamic functions, especially component activities, are extremely important in the development of CALPHAD (Calculation of Phase Diagrams) type thermodynamic descriptions. These descriptions, in turn, are useful for modeling materials processing and predicting reactions such as oxide formation and fiber/matrix interactions. The leading experimental methods for measuring activities are the Galvanic cell or electro-motive force (EMF) technique and the KCMS technique. Each has specific advantages, depending on material and conditions. The EMF technique is suitable for lower temperature measurements, provided a suitable cell can be constructed. KCMS is useful for higher temperature measurements in a system with volatile components. In this paper, we briefly review the KCMS technique and identify the major experimental issues that must be addressed for precise measurements. These issues include temperature measurements, cell material and cell design and absolute pressure calibration. The resolution of these issues are discussed together with some recent examples of measured thermodynamic data.

Copland, Evan H.↗

Comprehensive uncertainty quantification (UQ) for full engineering models by solving probability density function (PDF) equation

This report details a new method for propagating parameter uncertainty (forward uncertainty quantification) in partial differential equations (PDE) based computational mechanics applications. The method provides full-field quantities of interest by solving for the joint probability density function (PDF) equations which are implied by the PDEs with uncertain parameters. Full-field uncertainty quantification enables the design of complex systems where quantities of interest, such as failure points, are not known apriori. The method, motivated by the well-known probability density function (PDF) propagation method of turbulence modeling, uses an ensemble of solutions to provide the joint PDF of desired quantities at every point in the domain. A small subset of the ensemble is computed exactly, and the remainder of the samples are computed with approximation of the driving (dynamics) term of the PDEs based on those exact solutions. Although the proposed method has commonalities with traditional interpolatory stochastic collocation methods applied directly to quantities of interest, it is distinct and exploits the parameter dependence and smoothness of the dynamics term of the governing PDEs. The efficacy of the method is demonstrated by applying it to two target problems: solid mechanics explicit dynamics with uncertain material model parameters, and reacting hypersonic fluid mechanics with uncertain chemical kinetic rate parameters. A minimally invasive implementation of the method for representative codes SPARC (reacting hypersonics) and NimbleSM (finite- element solid mechanics) and associated software details are described. For solid mechanics demonstration problems the method shows order of magnitudes improvement in accuracy over traditional stochastic collocation. For the reacting hypersonics problem, the method is implemented as a streamline integration and results show very good accuracy for the approximate sample solutions of re-entry flow past the Apollo capsule geometry at Mach 30.

42 ENGINEERING↗

An extrapolation method for strain ranges and hold times in developing the EPP+SMT creep-fatigue design curves for Alloy 617

Experimental and numerical studies in developing the integrated Elastic–Perfectly Plastic (EPP) plus Simplified Model Test (SMT) design methodology, referred to as the EPP+SMT method, continued in FY2022. This report focuses on the methods for extrapolating the EPP+SMT creep-fatigue (CF) design curves at long hold times and low strain ranges. In this study, the available CF failure data on Alloy 617 at 950°C were analyzed to determine a set of CF failure criteria. At very low strain ranges and long hold times, CF failure data are not accessible by experiments because of the extraordinarily long test durations and the inability of the test machines to accurately control these small strain ranges. A CF experimental approach with the concept of block-strain range CF testing protocol was developed. Tests using this protocol were conducted to generate the needed information for calibrating material parameters of the numerical material models. The Time Fraction based method and Dissipated Energy method were used to extrapolate the CF life curves to low strain ranges and long hold times. Based on the new experimental approach and CF life prediction methods, the CF life curves with various hold times were developed for Alloy 617 at 950°C. In addition, an experiment was designed and is being performed to verify the predicted CF curves at 950°C. The extrapolation procedure will be applied at lower temperatures to complete the development of the EPP+SMT CF design curves for Alloy 617 in F2023.

36 MATERIALS SCIENCE↗

A hereditary integral, transient network approach to modeling permanent set and viscoelastic response in polymers

An efficient numerical framework is presented for modeling viscoelasticity and permanent set of polymers. It is based on the hereditary integral form of transient network theory, in which polymer chains belong to distinct networks each with different natural equilibrium states. Chains continually detach from previously formed networks and reattach to new networks in a state of zero stress. The free energy of these networks is given in terms of the deformation gradient relative to the configuration at which the network was born . A decomposition of the kernel for various free energies allows for a recurrence relationship to be established, bypassing the need to integrate over all time history. The technique is established for both highly compressible and nearly incompressible materials through the use of neo-Hookean, Blatz–Ko, Yeoh, and Ogden-Hill material models. Multiple examples are presented showing the ability to handle rate-dependent response and residual strains under complex loading histories.

Finite element method↗

Development of High-Performance Graphene-HgCdTe Detector Technology for Mid-Wave Infrared Applications

A high-performance graphene-based HgCdTe detector technology is being developed for sensing over the mid-wave infrared (MWIR) band for NASA Earth Science, defense, and commercial applications. This technology involves the integration of graphene into HgCdTe photodetectors that combines the best of both materials and allows for higher MWIR(2-5 m) detection performance compared to photodetectors using only HgCdTe material. The interfacial barrier between the HgCdTe-based absorber and the graphene layer reduces recombination of photogenerated carriers in the detector. The graphene layer also acts as high mobility channel that whisks away carriers before they recombine, further enhancing the detector performance. Likewise, HgCdTe has shown promise for the development of MWIR detectors with improvements in carrier mobility and lifetime. The room temperature operational capability of HgCdTe-based detectors and arrays can help minimize size, weight, power and cost for MWIR sensing applications such as remote sensing and earth observation, e.g., in smaller satellite platforms. The objective of this work is to demonstrate graphene-based HgCdTe room temperature MWIR detectors and arrays through modeling, material development, and device optimization. The primary driver for this technology development is the enablement of a scalable, low cost, low power, and small footprint infrared technology component that offers high performance, while opening doors for new earth observation measurement capabilities.

Sood, Ashok K.↗

Sensitivity analysis of the non-linear dynamic viscoplastic response of 2-d structures with respect to material parameters

A computational procedure is presented for evaluating the sensitivity coefficients of the viscoplastic response of structures subjected to dynamic loading. A state of plane stress is assumed to exist in the structure, a velocity strain-Cauchy stress formulation is used, and the geometric non-linearities arising from large strains are incorporated. The Jaumann rate is used as a frame indifferent stress rate. The material model is chosen to be isothermal viscoplasticity, and an associated flow rule is used with a von Mises effective stress. The equations of motion emanating from a finite element semi-discretization are integrated using an explicit central difference scheme with an implicit stress update. The sensitivity coefficients are evaluated using a direct differentiation approach. Since the domain of integration is the current configuration, the sensitivity coefficients of the spatial derivatives of the shape functions must be included. Numerical results are presented for a thin plate with a central cutout subjected to an in-plane compressive loading. The sensitivity coefficients are generated by evaluating the derivatives of the response quantities with respect to Young's modulus, and two of the material parameters characterizing the viscoplastic response. Time histories of the response and sensitivity coefficients, and spatial distributions at selected times are presented.

Kulkarni, Makarand↗

A Standardized Analysis Process Using Digital Image Correlation to Calculate In Situ Cladding Strain from Modified Burst Tests for Fuel Performance Code Validation

Historical data collection on nuclear fuel cladding materials has focused on generating a statistically significant amount of data to assess the material and its failure behavior. Furthermore, data generated to support material model and failure criteria development were previously posttest evaluations, so a large number of tests was required to gain new understanding. A way to expedite this process is to develop techniques capable of generating large, high-fidelity data sets from a single test with lower uncertainty or quantified uncertainty. One such example of this approach is Oak Ridge National Laboratory’s use of modified burst tests (MBTs) to analyze the mechanical behavior and failure conditions of cladding during a simulated reactivity-initiated accident (RIA). Each test incorporates digital image correlation (DIC) analysis techniques that are used to assess the accumulated strain in situ, as well as eventual cladding failure. This work has been fruitful in defining strain-to-failure conditions for materials like silicon carbide (SiC) fiber–reinforced/SiC matrix composite tubes (SiC/SiC), iron-chromium-aluminum (FeCrAl) alloy tubes, and chromium-coated Zircaloy-4 tubes. However, there are numerous DIC software available, including open-source and proprietary software. The different DIC software use various algorithms to process images and calculate displacement values. Using these different software and algorithms can lead to varying results, and perhaps larger-than-expected uncertainties. In the present study, previously published MBT data encompassing a variety of test conditions were reanalyzed with two different DIC software to assess the variance in the calculated strain results. The data consisted of SiC/SiC, FeCrAl, and chromium-coated Zircaloy-4 tubes. Plots of the calculated strains during the transient revealed good agreement between the two DIC software. The average root-mean-square errors between the two software was 0.20% strain, which is slightly larger than a previously reported error value for these tests. In conclusion, this variance in results is low enough that this analysis method can be used for code validation.

Reactivity-initiated accident↗

Advanced electromagnetic methods for aerospace vehicles

The Advanced Helicopter Electromagnetics (AHE) Industrial Associates Program continues its research on variety of main topics identified and recommended by the Advisory Task Force of the program. The research activities center on issues that advance technology related to helicopter electromagnetics. While most of the topics are a continuation of previous works, special effort has been focused on some of the areas due to recommendations from the last annual conference. The main topics addressed in this report are: composite materials, and antenna technology. The area of composite materials continues getting special attention in this period. The research has focused on: (1) measurements of the electrical properties of low-conductivity materials; (2) modeling of material discontinuity and their effects on the scattering patterns; (3) preliminary analysis on interaction of electromagnetic fields with multi-layered graphite fiberglass plates; and (4) finite difference time domain (FDTD) modeling of fields penetration through composite panels of a helicopter.

Balanis, Constantine A.↗

An Overview of the Circular Economy Lifecycle Assessment and VIsualization (CELAVI) Framework

A circular economy emphasizes the efficient use of all resources (e.g., materials, land, water). Despite anticipated overall benefits to society, the transition to a circular economy is likely to create regional differences in impacts. Current tools are unable to fully evaluate these potential externalities, which will be important for informing research prioritization and regional decision making. This presentation will review and contrast nine current impact assessment methods and describe their granularity, scope, data requirements, and capabilities within the context of identifying regional and sectoral transfers of impacts that could result from transitioning to a circular economy for energy systems. The review of current approaches highlights the need for a new hybrid circularity assessment framework that leverages multiple methods. We describe one such approach: the Circular Economy Lifecycle Assessment and VIsualization (CELAVI) framework. CELAVI uses system dynamics to model material flows for multiple circular economy pathways, network theory to track the spatial and sectoral flow of functional units across a graph, and discrete event simulation to to step through time and evaluate lifecycle assessment data at each time step. The framework is designed to be flexible and scalable enough to accommodate multiple energy materials and multiple energy technologies. CELAVI's hybridization of multiple existing methods yields additional capabilities, which may help answer questions about how flows between the technosphere and ecosphere may evolve if the circularity of energy systems is modified.

circular economy↗

Sensitivity analysis for the dynamic response of viscoplastic shells of revolution

A computational procedure is presented for evaluating the sensitivity coefficients of the dynamic axisymmetric response of viscoplastic shells of revolution. The analytical formulation is based on Reissner's large deformation shell theory with the effects of transverse shear deformation, rotatory inertia and moments turning around the normal to the middle surface included. The material model is chosen to be isothermal viscoplasticity, and an associated flow rule is used with a von Mises effective stress. A mixed formulation is used with the fundamental unknowns consisting of six stress resultants, three generalized displacements and three velocity components. Spatial discretization is performed using finite elements, with discontinuous stress resultants across element interfaces. The temporal integration is performed by using an explicit central difference scheme (leap-frog method) with an implicit constitutive update. The sensitivity coefficients are evaluated using a direct differentiation approach. Numerical results are presented for a spherical cap subjected to step loading, and a circular plate subjected to impulsive loading. The sensitivity coefficients are generated by evaluating the derivatives of the response quantities with respect to thickness, mass density, Young's modulus, and two of the material parameters characterizing the viscoplastic response. Time histories of the response and sensitivity coefficients are presented, along with spatial distributions of these quantities at selected times.

Kulkarni, Makarand↗

Elastic-plastic models for multi-site damage

This paper presents recent developments in advanced analysis methods for the computation of stress site damage. The method of solution is based on the p-version of the finite element method. Its implementation was designed to permit extraction of linear stress intensity factors using a superconvergent extraction method (known as the contour integral method) and evaluation of the J-integral following an elastic-plastic analysis. Coarse meshes are adequate for obtaining accurate results supported by p-convergence data. The elastic-plastic analysis is based on the deformation theory of plasticity and the von Mises yield criterion. The model problem consists of an aluminum plate with six equally spaced holes and a crack emanating from each hole. The cracks are of different sizes. The panel is subjected to a remote tensile load. Experimental results are available for the panel. The plasticity analysis provided the same limit load as the experimentally determined load. The results of elastic-plastic analysis were compared with the results of linear elastic analysis in an effort to evaluate how plastic zone sizes influence the crack growth rates. The onset of net-section yielding was determined also. The results show that crack growth rate is accelerated by the presence of adjacent damage, and the critical crack size is shorter when the effects of plasticity are taken into consideration. This work also addresses the effects of alternative stress-strain laws: The elastic-ideally-plastic material model is compared against the Ramberg-Osgood model.

Actis, Ricardo L.↗

Real-time characterization of dislocation slip and twinning of shock-compressed molybdenum single crystals

Characterizing the fundamental micromechanisms activated during plastic deformation is critical to explain the macroscopic shock response of materials and develop accurate material models. In this paper, we investigate the orientation dependence, and the mediated slip and twin systems on [100] and [111] bcc molybdenum single crystals shock compressed up to 18 GPa with real-time Laue x-ray diffraction measurements. We report that dislocation slip along the {110} < 111 > and {112} < 111 > systems is the governing deformation mechanism during compression with negligible anisotropy observed at the Hugoniot state. Here, we provide real-time evidence that molybdenum undergoes deformation twinning along {11¯2} < 111 > during shock release.

36 MATERIALS SCIENCE↗

Aluminum Ultra-conductors for Energy-Efficient Aerospace Busbar Applications (Abstract)

In this project, we will develop aluminum ultra-conductors with graphene additives demonstrating enhanced electrical conductivity at 90 °C compared to electric grade aluminum alloy AA1100 (43% IACS at 90 °C). While ultra-conductivity has been developed in copper and copper alloys, it is yet to be reported extensively in aluminum-based materials. This project will scale initial work done at PNNL on aluminum ultra-conductors using shear-assisted processing and extrusion (ShAPETM), a novel solid phase processing technique. Ultra-conductors are an emerging class of composites, comprised of a metal substrate with small quantities of nanocrystalline additives such as graphene or carbon nanotubes that demonstrate enhanced conductivity at relevant operating temperatures. Aluminum ultra-conductors can improve efficiency and power density while reducing the demand for copper in a wide range of applications, such as power transmission cables and electric motors. Busbars are an important component in aerospace systems that require lightweight and high-current power distribution including both future electric vertical take-off and landing (eVTOL) aircrafts and current aircraft electrical systems. We will accelerate aluminum ultra-conductor composite formulation development using combinatorial synthesis and testing methods aided by process/microstructure modeling, developed previously at PNNL. Eaton will test the properties of the ShAPE aluminum ultra-conductor feedstock (used to make the busbars) in relevant operating conditions (20 – 90 °C), predict the improvement in busbar performance when manufactured with ultra-conductors over commercial conductors (such as AA1100), and perform technoeconomic analysis to evaluate the potential for commercialization of ShAPE aluminum ultra-conductors. The project is expected to have a budget of $\$375$K, with $\$300$K in federal funding and $\$75$K in-kind cost-share contribution from Eaton over a period of performance of 24 months. Of the $\$300$K of federal funds, $\$140$K is allocated for CRADA activities that generate intellectual property (IP), and the remaining $\$160$K is reserved for modeling, material testing, characterization, travel, and reporting-related activities.

36 MATERIALS SCIENCE↗

Computational Modeling of Battery Materials

This chapter provides a broad overview of the various computational modeling techniques used to gain fundamental insights into coupled electrochemical processes that occur in battery materials at electronic-to-mesoscopic scales. Furthermore, representative successes of these techniques in modeling electrodes, electrolytes, and electrode-electrolyte interfaces are highlighted to establish the current state-of-the-art in the field.

25 ENERGY STORAGE↗