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At least 415 records · Page 23

Final Report on the NA-22 sponsored project from FY17-19: Next-Generation Correlated Fission Event Simulations

Through this multi-organization correlated fission physics research and development project, the CGMF and FREYA fission event generators have been implemented into the MCNP6.2 code and released to the public while a variety of dedicated differential experiments on correlated fission signatures have been performed to help validate the complex fission theory and physics implemented in these codes. In addition to enabling these new capabilities, a multitude of efforts in modeling and transport simulation has been directed toward a variety of applications including general nuclear nonproliferation, subcritical neutron multiplication, and nuclear criticality safety applications. While there is still much more to be done in the area of correlated fission physics, including the study of b-delayed fission observables, more robust validation and an extension into more application spaces, one of the key successes of this project can be summarized as the delivery of a newly demonstrated and consistently integrated simulation capability spanning several complex nuclear physics codes. From the special nuclear materials source term to the radiation transport to the time-coincident detector response modeling, new and existing users around the world, especially throughout the nuclear nonproliferation communities, can now begin to model these kinds of highly complex special nuclear material applications. Another successful aspect of this project included fruitful collaborations, mentoring opportunities and community outreach. One extended collaboration workshop was held in Santa Fe, NM in March 2017. Two other limited collaboration meetings took place including a brief gathering during the mid-project Schubert review at LANL and a single all-day special session on “Correlated Fission Physics, Transport and Applications” held during the 2019 Annual Meeting of the Institute of Nuclear Materials Management (INMM) in Palm Desert, CA. Finally, as part of this project, we have mentored 14 undergraduate students, PhD candidates, and postdoctoral researchers listed in Appendix A. The remainder of this report contains detailed information followed by highlights of the goals and accomplishments in Appendix B broken down by task within this project.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Bayesian Conavigation: Dynamic Designing of the Material Digital Twins via Active Learning

Scientific advancement is universally based on the dynamic interplay between theoretical insights, modeling, and experimental discoveries. However, this feedback loop is often slow, including delayed community interactions and the gradual integration of experimental data into theoretical frameworks. This challenge is particularly exacerbated in domains dealing with high-dimensional object spaces, such as molecules and complex microstructures. Hence, the integration of theory within automated and autonomous experimental setups, or theory in the loop-automated experiment, is emerging as a crucial objective for accelerating scientific research. The critical aspect is to use not only theory but also on-the-fly theory updates during the experiment. Furthermore, we introduce a method for integrating theory into the loop through Bayesian conavigation of theoretical model space and experimentation. Our approach leverages the concurrent development of surrogate models for both simulation and experimental domains at the rates determined by latencies and costs of experiments and computation, alongside the adjustment of control parameters within theoretical models to minimize epistemic uncertainty over the experimental object spaces. This methodology facilitates the creation of digital twins of material structures, encompassing both the surrogate model of behavior that includes the correlative part and the theoretical model itself. While being demonstrated here within the context of functional responses in ferroelectric materials, our approach holds promise for broader applications, such as the exploration of optical properties in nanoclusters, microstructure-dependent properties in complex materials, and properties of molecular systems.

Microscopy↗

Plate and butt-weld stresses beyond elastic limit, material and structural modeling

Ultimate safety factors of high performance structures depend on stress behavior beyond the elastic limit, a region not too well understood. An analytical modeling approach was developed to gain fundamental insights into inelastic responses of simple structural elements. Nonlinear material properties were expressed in engineering stresses and strains variables and combined with strength of material stress and strain equations similar to numerical piece-wise linear method. Integrations are continuous which allows for more detailed solutions. Included with interesting results are the classical combined axial tension and bending load model and the strain gauge conversion to stress beyond the elastic limit. Material discontinuity stress factors in butt-welds were derived. This is a working-type document with analytical methods and results applicable to all industries of high reliability structures.

Verderaime, V.↗

Analysis of Factors Affecting the Performance of RLV Thrust Cell Liners

The reusable launch vehicle (RLV) thrust cell liner, or thrust chamber, is a critical component of the Space Shuttle Main Engine (SSME). It is designed to operate in some of the most severe conditions seen in engineering practice. This requirement, in conjunction with experimentally observed 'dog-house' failure modes characterized by bulging and thinning of the cooling channel wall, provides the motivation to study the factors that influence RLV thrust cell liner performance. Factors or parameters believed to be directly related to the observed characteristic deformation modes leading to failure under in-service loading conditions are identified, and subsequently investigated using the cylindrical version of the higher-order theory for functionally graded materials in conjunction with the Robinson's unified viscoplasticity theory and the power-law creep model for modeling the response of the liner s constituents. Configurations are analyzed in which specific modifications in cooling channel wall thickness or constituent materials are made to determine the influence of these parameters on the deformations resulting in the observed failure modes in the outer walls of the cooling channel. The application of thermal barrier coatings and functional grading are also investigated within this context. Comparison of the higher-order theory results based on the Robinson and power-law creep model predictions has demonstrated that, using the available material parameters, the power-law creep model predicts more precisely the experimentally observed deformation leading to the 'dog-house' failure mode for multiple short cycles, while also providing much improved computational efficiency. However, for a single long cycle, both models predict virtually identical deformations. Increasing the power-law creep model coefficients produces appreciable deformations after just one long cycle that would normally be obtained after multiple cycles, thereby enhancing the efficiency of the analysis. This provides a basis for the development of an accelerated modeling procedure to further characterize dog-house deformation modes in RLV thrust cell liners. Additionally, the results presented herein have demonstrated that the mechanism responsible for deformation leading to 'dog-house' failure modes is driven by pressure, creep/relaxation and geometric effects.

Arnold, Steven M.↗

A crystal plasticity finite element method modeling of Zircaloy with hydride phases based on scanning electron micrographs

This work developed a microstructure-based finite element model to predict the stress state of alloys with second phase inclusions. Quantitative microstructural details extracted from scanning electron microscopy (SEM) images were used to generate heterogeneous microstructures including the morphology and spatial distribution of hydrides. Generation of digital microstructure was achieved through two steps of tessellations using software Neper and Matlab. The process is demonstrated using an example of Zircaloy material with secondary phases of hydrides dispersed within and stress-strain response of Zircaloy containing hydrides was predicted. The constitutive material model for Zircaloy in this study was based on crystal plasticity theory which considers the hexagonal close-packed (HCP) atomic structure of Zircaloy material. The hydrides were modeled as isotropic elasto-plastic material. A parametric study had been conducted to understand the effect of volume fraction, and lamellae thickness of the hydride phase on the mechanical properties of the overall material. Results can help designers to alter the manufacturing process to obtain the enhanced mechanical properties for components used in nuclear applications made by Zircaloy material.

Kulkarni, Shank S.↗

Engineering-scale Modeling of High-Temperature Creep and Creep Crack Growth in Alloy 316H

This document demonstrates completion of the goals described in the technical narrative of the Department of Energy’s Industry Funding Opportunity Announcement (iFOA) project entitled “Modeling and Simulation Development Pathways to Accelerating KP-FHR Licensing,” which relates to the development and demonstration of capabilities for conducting engineering-scale simulations of Alloy 316H components under high-temperature conditions. This work encompassed two major aspects: integrating and testing constitutive models for the creep response of 316H at high temperatures, and developing tools for modeling creep crack growth (CCG) in 316H. Two classes of constitutive models were used in this effort: phenomenological models based on behavior observed at the engineering scale, and reduced-order models (ROMs) that represent the nonlinear response of mesoscale models that capture the sensitivity to material microstructure and processing. Likewise, the approaches employed for CCG modeling considered both simplified engineering approaches and detailed simulations of creep and damage ahead of the crack tip. These developments, which were performed by utilizing the Grizzly code as well as the open-source libraries it depends on, strengthen Grizzly’s ability to support licensing and safety analyses of high-temperature reactor components.

316H↗

Fracture mechanics and corrosion fatigue.

Review of the current state-of-the-art in fracture mechanics, particularly in relation to the study of problems in environment-enhanced fatigue crack growth. The usefulness of this approach in developing understanding of the mechanisms for environmental embrittlement and its engineering utility are discussed. After a brief review of the evolution of the fracture mechanics approach and the study of environmental effects on the fatigue behavior of materials, a study is made of the response of materials to fatigue and corrosion fatigue, the modeling of the mechanisms of the fatigue process is considered, and the application of knowledge of fatigue crack growth to the prediction of the high cycle life of unnotched specimens is illustrated.

Mcevily, A. J.↗

Mechanics of materials model

The Mechanics of Materials Model (MOMM) is a three-dimensional inelastic structural analysis code for use as an early design stage tool for hot section components. MOMM is a stiffness method finite element code that uses a network of beams to characterize component behavior. The MOMM contains three material models to account for inelastic material behavior. These include the simplified material model, which assumes a bilinear stress-strain response; the state-of-the-art model, which utilizes the classical elastic-plastic-creep strain decomposition; and Walker's viscoplastic model, which accounts for the interaction between creep and plasticity that occurs under cyclic loading conditions.

Meister, Jeffrey P.↗

A phenomenological model of coating/substrate adhesion and interfacial bimetallic peeling stress in composite mirrors

Adhesion and interfacial stress between metal films and structural composite material substrates is discussed. A theoretical and conceptual basis for selecting coating materials for composite mirror substrates is described. A phenomenological model that interrelates cohesive tensile strength of thin film coatings and interfacial peeling stresses is presented. The model serves as a basis in determining gradiated materials response and compatibility of composite substrate and coating combinations. Parametric evaluation of material properties and geometrical factors such as coating thickness are used to determine the threshold stress levels for maintaining adhesion at the different interfaces.

Mcelroy, Paul M.↗

Light thermal structures and materials for high speed flight

Over the last twenty years, unified viscoplastic constitutive models have evolved to meet this need. These constitutive models provide a means for representing a material's response from the elastic through the plastic range including strain-rate dependent plastic flow, creep, and stress relaxation. Rate-dependent plasticity effects are known to be important at elevated temperatures. The purpose of this paper is to describe computational and experimental research programs underway at the Light Thermal Structures Center focused on the investigation of the response of structures and materials to local heating. In the first part of the paper, finite element thermoviscoplastic analysis is highlighted. In the second part of the paper, the thermal-structures experimental program is outlined.

Thornton, Earl A.↗

Computational structures technology

Computational structures technology (CST), which has emerged from FEM developments, is a fusion of materials modeling, structural and dynamic analysis and synthesis methods, on the one hand, and numerical analysis and approximation theory, on the other. In addition to computational materials modeling, CST encompasses computational methods for predicting the response, performance, failure, and service life of structures and their components, as well as automated methods for structural synthesis and optimization.

Noor, Ahmed K.↗

Novel Composites for Wing and Fuselage Applications: Speedy Nonlinear Analysis of Postbuckled Panels in Shear (SNAPPS)

A simple and rapid analysis method, consisting of a number of modular, 'strength-of-materials-type' models, is presented for predicting the nonlinear response and stiffener separation of postbuckled, flat, composite, shear panels. The analysis determines the maximum principal tensile stress in the skin surface layer under to toe. Failure is said to occur when this stress reaches the mean transverse tensile strength of the layer. The analysis methodology consists of a number of closed-form equations that can easily be used in a 'hand analysis. For expediency, they have been programmed into a preliminary design code called SNAPPS (Speedy Nonlinear Analysis of Postbuckled Panels in Shear), which rapidly predicts postbuckling response of the panel for each value of the applied shear load. SNAPPS response and failure predictions were found to agree well with test results for three panels with widely different geometries, laminates and stiffnesses. Design guidelines are given for increasing the load-carrying capacity of stiffened, composite shear panels.

Sharp, Dave↗

Modeling Fiber Kinking at the Microscale and Mesoscale

A computational micromechanics (CMM) model is employed to interrogate the assumptions of a recently developed mesoscale continuum damage mechanics (CDM) model for fiber kinking. The CMM model considers an individually discretized three dimensional fiber and surrounding matrix accounting for nonlinearity in the fiber, matrix plasticity, fiber/matrix interface debonding, and geometric nonlinearity. Key parameters of the CMM model were measured through experiments. In particular, a novel experimental technique to characterize the in situ longitudinal compressive strength of carbon fibers through indentation of micropillars is presented. The CDM model is formulated on the basis of Budiansky's fiber kinking theory (FKT) with a constitutive deformation-decomposition approach to alleviate mesh size sensitivity. In contrast to conventional mesoscale CDM models that prescribe a constitutive response directly, the response of the proposed model is an outcome of material nonlinearity and large rotations of the fiber direction following FKT. Comparison of the predictions from the CMM and CDM models shows remarkable correlation in strength, post-peak residual stress, and fiber rotation, with less than 10% difference between the two models in most cases. Additional comparisons are made with several fiber kinking models proposed in the literature to highlight the efficacy of the two models. Finally, the CMM model is exercised in parametric studies to explore opportunities to improve the longitudinal compression strength of a ply through the use of nonconventional microstructures.

Herraez, Miguel↗

Application of the MAT 213 Composite Impact Model to NASA Problems of Interest

As composite materials are gaining increased use in aircraft components where impact resistance under high-energy impact conditions is important (such as the turbine engine fan case), the need for accurate material models to simulate the deformation, damage, and failure response of polymer matrix composites under impact conditions is becoming more critical.

Polymer Matrix Composites↗

Dynamical phase-field model of coupled electronic and structural processes

Abstract Many functional and quantum materials derive their functionality from the responses of both their electronic and lattice subsystems to thermal, electric, and mechanical stimuli or light. Here we propose a dynamical phase-field model for predicting and modeling the dynamics of simultaneous electronic and structural processes and the accompanying mesoscale pattern evolution under static or ultrafast external stimuli. As an illustrative example of application, we study the transient dynamic response of ferroelectric domain walls excited by an ultrafast above-bandgap light pulse. We discover a two-stage relaxational electronic carrier evolution and a structural evolution containing multiple oscillational and relaxational components across picosecond to nanosecond timescales. The phase-field model offers a general theoretical framework which can be applied to a wide range of functional and quantum materials with interactive electronic and lattice orders and phase transitions to understand, predict, and manipulate their ultrafast dynamics and rich mesoscale evolution dynamics of domains, domain walls, and charges.

36 MATERIALS SCIENCE↗

Insights into the laser-assisted photoelectric effect from solid-state surfaces

Photoemission from a solid surface provides a wealth of information about its electronic structure and dynamic evolution. Ultrafast pump-probe experiments offer real-time access to photon-surface interactions and the resulting electron dynamics. Here, we present a femtosecond time-resolved photoelectron spectroscopy study of laser-assisted photoemission (LAPE) from two different metal surfaces, tungsten and platinum. Utilizing synchronized IR laser and x-ray pulses, photoelectron sideband generation up to the sixth order is observed. A significant material-dependent variation of the LAPE response has not been predicted by previous theoretical models, to the best of our knowledge. The observed phenomena are semiquantitatively reproduced by considering distinct dynamic dielectric responses of the two materials. In conclusion, these findings provide a deeper understanding of the LAPE process and insights into the dynamic interplay between optical laser fields and metal surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Predicting extreme anisotropy and shape variations in impact testing of tantalum single crystals

We report recent Taylor cylinder impact tests carried out for Ta single crystals showed strong variations in dimensional changes for different crystallographic directions aligned with the cylindrical axis. In order to capture the effect of crystallography on the deformation characteristics and final shapes of the impacted cylinders, a single crystal material subroutine is adapted and embedded in the solid mechanics/dynamics Finite Element solver Abaqus to simulate the aforementioned single crystal Ta Taylor impact experiments. Details of the coupled model implementation, and insights on the role played by single crystal anisotropic flow on the deformation behavior across a broad range of strain rates and temperatures for different single crystal orientations are presented and discussed. We demonstrate the predictive capability of the adopted crystal plasticity model to capture the significant role played by crystal orientation-induced anisotropy, as well as strain hardening and adiabatic heating, on the dynamic deformation response of crystalline materials. This re-emphasizes the need of microstructure-aware models to improve the accuracy of simulations for high-consequence engineering design.

36 MATERIALS SCIENCE↗