Machine learning predictive modeling of creep rupture time in high temperature alloys
10th International Conference on Multiscale Materials Modeling, Baltimore, MD, September 30-October 5, 2022
Wenzlick, Madison↗
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Py MILab: Capturing, Analyzing and Storing Test Data
Integrated Computational Materials Engineering (ICME) has recently received widespread attention due to its promises in reducing dependence on physical testing for engineering design by relying on simulation, reducing both time and cost to market for various applications. ICME however requires validated multiscale material models, which is heavily dependent on available test data with full material and test pedigree, including material processing, test and measurement equipment, raw data collection, and analysis methodology and results. Populating searchable information management systems with such rich data sets is often burdensome for data producers, resulting in a lack of findable data for modelers to validate and verify their models. To overcome these cultural barriers to ICME, NASA has developed of various database-integration toolsets that perform both data management activities within the organization’s best practices with additional functionality that relieves the effort of the data producer and promotes adoption of information management system. One such tool currently under development is Py MILab, an automatic framework for automatic capturing, analysis, maintenance, and storage of material test data. Py MILab uses a modular approach for capturing raw data, analyzing the data, and storing the data in a database, interfaced by neutral file structures, to promote plug-and-play capabilities for various analysis types. TMAnalysis is a Python-based tool that performs automatic data reduction and analysis of uniaxial thermomechanical test data. The TMAnalysis toolset can be implemented within the Analysis module of Py MILab, and thus requires a populated neutral file form the Raw Data Module of Py MILab and outputs a Analysis neutral file compatible with the Database Module of Py MILab. TMAnalysis is able to perform automatic segmentation of multistage tests and perform data analysis and reduction, including determination of point-wise properties in tension, compression, and shear, analysis of stress relaxation tests, creep analysis and zone identification, and combination of these stage types for tests with complex loading histories. The TMAnalysis code is accompanied with a graphical user interface (GUI) that allows users to easily analyze test data in bulk, verify the automatic, consistent analysis performed by the backend code, and edit stage segmentation if necessary before producing the output neutral files, ensuring data is properly analyzed and maintained with full traceability.
Data management↗
A K-BKZ Formulation for Soft-Tissue Viscoelasticity
A viscoelastic model of the K-BKZ (Kaye 1962; Bernstein et al. 1963) type is developed for isotropic biological tissues, and applied to the fat pad of the human heel. To facilitate this pursuit, a class of elastic solids is introduced through a novel strain-energy function whose elements possess strong ellipticity, and therefore lead to stable material models. The standard fractional-order viscoelastic (FOV) solid is used to arrive at the overall elastic/viscoelastic structure of the model, while the elastic potential via the K-BKZ hypothesis is used to arrive at the tensorial structure of the model. Candidate sets of functions are proposed for the elastic and viscoelastic material functions present in the model, including a regularized fractional derivative that was determined to be the best. The Akaike information criterion (AIC) is advocated for performing multi-model inference, enabling an objective selection of the best material function from within a candidate set.
Freed, Alan D.↗
Uncertainty Quantification and Sensitivity Analysis Applications to Fuel Performance Modeling
Best-estimate fuel performance codes such as BISON currently under development at the Idaho National Laboratory, utilize empirical and mechanistic lower-length-scale informed correlations to predict fuel behavior under normal operating and accident reactor conditions. Traditionally, best-estimate results are presented using the correlations with no quantification of the uncertainty in the output metrics of interest. However, there are associated uncertainties in the input parameters and correlations used to determine the behavior of the fuel and cladding under irradiation. Therefore, it is important to perform uncertainty quantification and include confidence bounds on the output metrics that take into account the uncertainties in the inputs. In addition, sensitivity analyses can be performed to determine which input parameters have the greatest influence on the outputs. In this paper we couple the BISON fuel performance code to the DAKOTA uncertainty analysis software to analyze a representative fuel performance problem. The case studied in this paper is based upon rod 1 from the IFA-432 integral experiment performed at the Halden Reactor in Norway. The rodlet is representative of a BWR fuel rod. The input parameters uncertainties are broken into three separate categories including boundary condition uncertainties (e.g., power, coolant flow rate), manufacturing uncertainties (e.g., pellet diameter, cladding thickness), and model uncertainties (e.g., fuel thermal conductivity, fuel swelling). Utilizing DAKOTA, a variety of statistical analysis techniques are applied to quantify the uncertainty and sensitivity of the output metrics of interest. Specifically, we demonstrate the use of sampling methods, polynomial chaos expansions, surrogate models, and variance-based decomposition. The output metrics investigated in this study are the fuel centerline temperature, cladding surface temperature, fission gas released, and fuel rod diameter. The results highlight the importance of quantifying the uncertainty and sensitivity in fuel performance modeling predictions and the need for additional research into improving the material models that are currently available.
11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
Selective mass scaling for single-layer thick shell elements in DYNA3D
Hexahedral elements can be adapted to model thin and moderately thick structures by neglecting the coupling of through-thickness stress, resulting in a fully three-dimensional, but simplified, state of stress. These specialized elements, often referred to as “thick” or “solid” shells, are generally employed to model thin-walled structures using continuum mechanics-based material models. In explicit dynamics simulations, where computational speed is important, these elements are integrated with a single quadrature point and a set of anti-hourglassing (stabilizing) forces. Thick shells, by definition, have a thickness dimension smaller than their in-plane dimensions, and this small thickness often determines the stable time step size in simulations, despite the mechanics being approximated. To alleviate this limitation while retaining the relevant dynamics of thin-walled structures, selective mass scaling (SMS), or selective mass “augmentation,” has been proposed in the literature. In this technical report, we explore the application of SMS to single-layer thick shells in the simulation software DYNA3D.
42 ENGINEERING↗
Concepts for a NASA Applied Spaceflight Environments Office
The National Aeronautics and Space Administration (NASA) is launching a bold and ambitious new space initiative. A significant part of this new initiative includes exploration of new worlds, the development of more innovative technologies, and expansion our presence in the solar system. A common theme to this initiative is the exploration of space beyond Low Earth Orbit (LEO). As currently organized, NASA does not have an Agency-level office that provides coordination of space environment research and development. This has contributed to the formation of a gap between spaceflight environments knowledge and the application of this knowledge for multi-program use. This paper outlines a concept to establish a NASA-level Applied Spaceflight Environments (ASE) office that will provide coordination and funding for sustained multi-program support in three technical areas that have demonstrated these needs through customer requests. These technical areas are natural environments characterization and modeling, materials and systems analysis and test, and operational space environments modeling and prediction. This paper will establish the need for the ASE, discuss a concept for organizational structure and outline the scope in the three technical areas
Edwards, David L.↗
A NASA Applied Spaceflight Environments Office Concept
The National Aeronautics and Space Administration (NASA) is launching a bold and ambitious new space initiative. A significant part of this new initiative includes exploration of new worlds, the development of more innovative technologies, and expansion our presence in the solar system. A common theme to this initiative is the exploration of space beyond Low Earth Orbit (LEO). As currently organized, NASA does not have an Agency-level office that provides coordination of space environment research and development. This has contributed to the formation of a gap between spaceflight environments knowledge and the application of this knowledge for multi-program use and for use outside NASA. This paper outlines a concept to establish a NASA-level Applied Spaceflight Environments (ASE) office that will provide coordination and funding for sustained multi-program support in three technical areas that have demonstrated these needs through customer requests. These technical areas are natural environments characterization and modeling, materials and systems analysis and test, and operational space environments modeling. Additionally the ASE office will serve as an entry point of contact for external users who wish to take advantage of data and assets associated with space environments, including space weather. This paper will establish the need for the ASE, discuss a concept for organizational structure and outline the scope in the three technical areas.
Spann, James F.↗
Biomaterials Out of Thin Air: In Situ, On-Demand Printing of Advanced Biocomposites: A New Materials Design and Production Technique Using 3D-Printed Arrays of Bioengineered Cells
We have completed the proof of concept described in our Phase I proposal, a two-material array of nonstructural proteins. We created an implementation of each step in our technology concept and demonstrated its critical functionality. The biological chassis and printing hardware we created as part of this work can be re-used for future work by inserting a material coding region upstream of the fluorescent tag. Overall, we showed that our technology concept is sound. The mission benefit analyses, as described in our Phase I proposal, are complete and contained in this report. These calculations show that our technology can save hundreds of kilograms of upmass for a potential planetary human habit construction mission: the mass per habitat module can be reduced by approximately one third if the biomaterials are manufactured on Earth and included in the mission upmass, and the full 240 kg per module can be saved if the materials are derived entirely from in situ resources. Mass savings between these two extremes is expected for an actual mission, depending on the level of in situ resource extraction technology. We have shown that continued advancement of this technology concept for use in a space mission environment is justified. Our survey of future development pathways proved extremely informative in light of the lessons learned from our proof of concept work and mission scenario analyses. For example, we were able for the first time to distinguish between the levels of functionality provided by production of structural proteins, other polymers such as polysaccharides, and true organic-inorganic composites such as bone and mineralized shell. This new information represents a significant advance in formulating specific applications, and key enabling technologies, for our proposed concept. We surveyed potential collaborations with other projects and synergies with enabling technologies that are developing. We have received requests for collaboration from other institutions, including labs at Stanford University and Drexel University. We have also received visits from industry, including Organovo, a tissue engineering company, and Autodesk, a major 3D and materials design software company. Finally, we have been in touch with the team behind the 2013 NIAC Phase ll 'Super Ball Bot-Structures for Planetary Landing and Exploration' and are planning to develop our biomaterial printing technology with the goal of enabling tensegrity-based rovers such as theirs to use lighter, more robust materials. A smooth transition from TRL 2 to TRL 3 assumes that the implementations of the technology concept which demonstrate critical functionality are also pathways for future development; while this is the case for most hardware or software projects, the multidisciplinary nature of our project, particularly the biological aspect of it, means that this is not always true. For example, as part of this work we showed that although there are large number of known genetic parts that correspond to non-structural materials, this is not true for sequences for structural organic proteins, let alone biominerals. These realizations allowed us to further subdivide our concept into more detailed development areas, some of which are clearly established at TRL 3, others of which were newly identified sub-technologies moved from TRL 1 to TRL 2. Similarly, although a single feasibility /benefit analysis is sufficient for advancement from TRL 2 to TRL 3, not all potential benefits to a technology concept as broad in scope as ours are apparent at TRL 2. Both our future pathways survey and our proof of concept work highlighted that the true mass savings potential of our technology concept cannot be quantified without modification of existing materials modelling tools to take into account the possibility of positional materials properties customization. Therefore, we have simultaneously both advanced one potential set of applications of our technology concept from TRL 2 to TRL 3 and also identified a previously unknown set of applications and advanced it from TRL 1 to TRL 2. Overall, we have moved the original formulation of our concept forward from TRL 2 to TRL 3, and the expanded formulation of it presented in this document has been advanced from a combination of TRL 1 and early 1RL 2 to an overall late TRL 2. We have also identified the key areas necessary for both short-term and long-term advancement, and made recommendations for specific future work in the most promising directions. With future work on a 1-2 year timeframe to continue advancement to overall TRL 3, we will be well positioned to begin work on a specific space mission technology insertion path.
Biology↗
Application of an Empirical Density Law via Python for Aqueous Plutonium Chloride Systems in MCNP6
Current aqueous plutonium processing models for criticality safety often contain significant bias due to material modeling assumptions. These solutions include plutonium chloride solutions, which are modeled as fictitious plutonium metal-water mixtures because little is known about the actual density of the solution. Furthermore, there is no current predictive capability for modeling plutonium metal-water mixtures that is approved for use at Los Alamos National Laboratory (LANL). Recent density measurements for aqueous plutonium chloride systems (PuCl 3 -HCl-H 2 O) now allow for the development and application of a more realistic density law. This work develops a Python-based density law for this ternary solution using an empirical method. This code can be used in conjunction with an MCNP6 input to determine the density and composition of a solution based upon user inputs of plutonium concentration, hydrochloric acid concentration, and temperature. The tool allows users to input plutonium and acid content of a solution in terms of molality, molarity, or concentration, and predicts density within the current data range within 1.4% of experimental data. Current preliminary MCNP6 calculations utilizing this tool have demonstrated a minimum decrease in system reactivity of 5% in comparison to the current modeling conventions. Thus, this tool enables more accurate criticality safety operational limits by better crediting chorine content while still maintaining necessary conservatism.
Density Law↗
Challenges in Qualification of Thermal Protection Systems in Extreme Entry Environments
Planetary entry vehicles employ ablative TPS materials to shield the aeroshell from entry aeroheating environments. To ensure mission success, it must be demonstrated that the heat shield system, including local features such as seams, does not fail at conditions that are suitably margined beyond those expected in flight. Furthermore, its thermal response must be predictable, with acceptable fidelity, by computational tools used in heat shield design. Mission assurance is accomplished through a combination of ground testing and material response modelling. A material's robustness to failure is verified through arcjet testing while its thermal response is predicted by analytical tools that are verified against experimental data. Due to limitations in flight-like ground testing capability and lack of validated high-fidelity computational models, qualification of heat shield materials is often achieved by piecing together evidence from multiple ground tests and analytical simulations, none of which fully bound the flight conditions and vehicle configuration. Extreme heating environments (>2000 W/sq. cm heat flux and >2 atm pressure), experienced during entries at Venus, Saturn and Ice Giants, further stretch the current testing and modelling capabilities for applicable TPS materials. Fully-dense Carbon Phenolic was the material of choice for these applications; however, since heritage raw materials are no longer available, future uses of re-created Carbon Phenolic will require re-qualification. To address this sustainability challenge, NASA is developing a new dual-layer material based on 3D weaving technology called Heat shield for Extreme Entry Environments (HEEET). Regardless of TPS material, extreme environments pose additional certification challenges beyond what has been typical in recent NASA missions. Scope of this presentation: This presentation will give an overview of challenges faced in verifying TPS performance at extreme heating conditions. Examples include: (1) Bounding aeroheating parameters (heat flux, pressure, shear and enthalpy) in ground facilities. How to certify TPS if environments can't be bounded or aeroheating parameters can't be simultaneously achieved. (2) Higher uncertainties in ground test environments (facility calibration and analytical predictions) at extreme conditions. (3) Testing in flows similar to planetary atmosphere composition (H2/He for Gas and Ice Giants). (4) Test sample size limitations for qualifying seam designs. (5) Lack of computational tools capable of simulating all significant aspects of TPS performance (including initiation and propagation of failures). This presentation will provide recommendations on how the EDL community can address these challenges and mitigate some of the risks involved in flying TPS materials at extreme conditions. Examples include: (1) Dedicated activity to understanding TPS failure modes. Develop computational tools capable of modelling fluid interaction with material's thermostructural response. Validate these tools through failure testing. A better understanding of failure mechanisms may eliminate the need to fully bound all aeroheating parameters in ground testing. (2) Enhancements to current testing facilities to simulate flight-like ablation mechanism (ex. testing in Nitrogen at Ames Interaction Heating Facility to limit oxidation in favor of more sublimation). (3) Improved characterization of test conditions with new diagnostic methods and determination of environment uncertainty through rigorous statistical analysis of available data. (4) Design margin policies that are directly tied to uncertainties in ground test environments and modelling fidelity
Mahzari, Milad↗
A smeared crack modeling framework accommodating multi-directional fracture at finite strains
A generic smeared crack modeling framework predicated on the deformation gradient decomposition (DGD) approach is proposed for use in dynamic fracture problems at finite strains, accommodating failure along multiple mutually orthogonal fracture planes embedded within an independently defined bulk material model. Within this constitutive framework, the traction equilibrium conditions imposed at each failure surface are used to determine the associated crack displacements stored as internal state variables. In general, the enforcement of interfacial equilibrium entails the implicit solution of a non-linear system of equations within the constitutive update procedure. However, if inertial effects arising due to the relative motion of the fractured material are incorporated within the model, the traction equilibrium conditions are shown to give rise to corresponding dynamic equations of motion governing the time-evolution of the crack opening displacements. For dynamic problems, an explicit time-integration procedure is devised to efficiently update the material state, subject to a set of internal frictionless contact constraints to prevent material inversion. Finally, the efficacy of the proposed modeling framework is investigated through several benchmark dynamic fracture problems run within the explicit finite element code DYNA3D.
42 ENGINEERING↗
Phase Diagrams of Alloys and Their Hydrides via On-Lattice Graph Neural Networks and Limited Training Data
Efficient prediction of sampling-intensive thermodynamic properties is needed to evaluate material performance and permit high-throughput materials modeling for a diverse array of technology applications. To alleviate the prohibitive computational expense of high-throughput configurational sampling with density functional theory (DFT), surrogate modeling strategies like cluster expansion are many orders of magnitude more efficient but can be difficult to construct in systems with high compositional complexity. We therefore employ minimal-complexity graph neural network models that accurately predict and can even extrapolate to out-of-train distribution formation energies of DFT-relaxed structures from an ideal (unrelaxed) crystallographic representation. This enables the large-scale sampling necessary for various thermodynamic property predictions that may otherwise be intractable and can be achieved with small training data sets. Two exemplars, optimizing the thermodynamic stability of low-density high-entropy alloys and modulating the plateau pressure of hydrogen in metal alloys, demonstrate the power of this approach, which can be extended to a variety of materials discovery and modeling problems.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
A Micro-Mechanical Constitutive Model to Predict Hygrothermal Aging of Cross-Linked Polymers
Abstract A multi-physics material model is presented to describe the effects of temperature, oxygen, and humidity on the constitutive response of cross-linked polymers. The effect of hygrothermal damage on the mechanical integrity of the polymer matrix can be considered as the result of damage accumulation of two independent aging mechanism namely, i) thermo-oxidative, and ii) hydrolytic aging. In order to capture the mutual effects of thermo-oxidative and hydrolytic aging, an assumption has been made that each of the aging phenomenon can be superposed to each other. In fact, each of them works independently and as a result, they can compete with each other. Utilizing the theory of network decomposition, all phenomena and their correlation were modeled and thus, the strain energy function of the polymer matrix is written with respect to four independent mechanisms, i) the shrinking original matrix that has neither been attacked by water nor oxygen, ii) conversion of the first network to two new network due to the reduction and formation of cross-links, and iii) energy loss from network degradation due to attack of the water molecules to polymer active agents. Moreover, the proposed model is micro-mechanically based and is mainly relevant on thin samples due to our underlying assumption of homogeneous diffusion of oxygen and water throughout the matrix. The model has been validated against extensive data-sets obtained from experiments we specifically designed for concept validation.
Bahrololoumi, Amir↗
A correction technique for structural impact modeling using dissimilar materials.
Scale error correction technique for structural impact modeling using dissimilar materials, involving permanent deformation of spherical caps impacted into liquids
Horowitz, J. M.↗
Challenges in Qualification of Thermal Protection Systems for Extreme Entry Environments
Planetary entry vehicles employ ablative TPS materials to shield the aeroshell from entry aeroheating environments. To ensure mission success, it must be demonstrated that the heatshield system, including local features such as seams, does not fail at conditions that are suitably margined beyond those expected in flight. Furthermore, its thermal response must be predictable, with acceptable fidelity, by computational tools used in heatshield design. Mission assurance is accomplished through a combination of ground testing and material response modelling. A material's robustness to failure is verified through arcjet testing while its thermal response is predicted by analytical tools that are verified against experimental data. Due to limitations in flight-like ground testing capability and lack of validated high-fidelity computational models, qualification of heatshield materials is often achieved by piecing together evidence from multiple ground tests and analytical simulations, none of which fully bound the flight conditions and vehicle configuration. Extreme heating environments (>2000 W/cm2 heat flux and >2 atm pressure), experienced during entries at Venus, Saturn and Ice Giants, further stretch the current testing and modelling capabilities for applicable TPS materials. Fully-dense Carbon Phenolic was the material of choice for these applications; however, since heritage raw materials are no longer available, future uses of re-created Carbon Phenolic will require re-qualification. To address this sustainability challenge, NASA is developing a new dual-layer material based on 3D weaving technology called Heatshield for Extreme Entry Environments (HEEET) [1]. Regardless of TPS material, extreme environments pose additional certification challenges beyond what has been typical in recent NASA missions.Scope of this presentation: This presentation will give an overview of challenges faced in verifying TPS performance at extreme heating conditions.
Mahzari, Milad↗
COMGEN: A computer program for generating finite element models of composite materials at the micro level
COMGEN (Composite Model Generator) is an interactive FORTRAN program which can be used to create a wide variety of finite element models of continuous fiber composite materials at the micro level. It quickly generates batch or session files to be submitted to the finite element pre- and postprocessor PATRAN based on a few simple user inputs such as fiber diameter and percent fiber volume fraction of the composite to be analyzed. In addition, various mesh densities, boundary conditions, and loads can be assigned easily to the models within COMGEN. PATRAN uses a session file to generate finite element models and their associated loads which can then be translated to virtually any finite element analysis code such as NASTRAN or MARC.
Melis, Matthew E.↗
Controllable topological insulator phases in litharge-phase InBi monolayer
Despite recent advances of layered square-net topological material models that possess ideal semimetallic electronic structures and promising potential in material applications, the identification of experimentally accessible two-dimensional square-net materials with related topological properties has proven challenging. Due to the highly tunable physical and topological properties of III-V semiconductors, we revisit the class of III-V materials and observe that the litharge-phase InBi is a layered square-net material and can be exfoliated into the InBi monolayer. We present a comprehensive first-principles study of the energy landscape of the InBi monolayer. We identify a paraelastic phase and three ferroelastic phases and study their topological properties. Specifically, we show that the paraelastic InBi monolayer is a trivial insulator due to the orbital-ordering-induced band inversion occurring between states with the same parity. Substituting one Bi atom per cell with another V-group element (N, P, As) or applying an electric field that breaks the inversion symmetry and changes the orbital onsite energy, the paraelastic InBi monolayer can be driven into the topological insulator phase. Furthermore, one of the ferroelastic phases of pure InBi, which can be obtained by gently straining the paraelastic phase, also possesses such topological insulating properties. Furthermore, these results provide several experimentally accessible routes to tune the nontrivial topology in the InBi monolayer, including creating heterostructures with piezoelectric or ferroelectric substrates and applying mechanical strain, making the InBi monolayer an ideal platform to study the interplay of reduced dimensionality, square-net chemical bonding networks, and band topology.
2-dimensional systems↗
Multidisciplinary analysis of actively controlled large flexible spacecraft
The control of Flexible Structures (COFS) program has supported the development of an analysis capability at the Langley Research Center called the Integrated Multidisciplinary Analysis Tool (IMAT) which provides an efficient data storage and transfer capability among commercial computer codes to aid in the dynamic analysis of actively controlled structures. IMAT is a system of computer programs which transfers Computer-Aided-Design (CAD) configurations, structural finite element models, material property and stress information, structural and rigid-body dynamic model information, and linear system matrices for control law formulation among various commercial applications programs through a common database. Although general in its formulation, IMAT was developed specifically to aid in the evaluation of the structures. A description of the IMAT system and results of an application of the system are given.
Cooper, Paul A.↗