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DOE OSTI2024

Material Model Parameters Optimization in Liquid Mercury Target Dynamics Simulation With Machine Learning Surrogates

A pulsed spallation target is subjected to very short (∼0.7μs) but intense loads (23.3 kJ) from repeated proton pulses, which knock away neutrons from the mercury atoms’ nuclei for a wide range application in physics, engineering, medicine, petroleum exploration, biology, chemistry, etc. The effect of this pulsed loading on the stainless-steel target module which contains the flowing mercury target material is difficult to predict not only due to its short but intense explosive-like physical reaction, but also the nonlinear material behavior of the liquid mercury in the structure. Injecting small helium bubbles in the mercury has been an efficient method of mitigating the pressure wave at high power level stage. However, prediction of the resultant loading on the target is more difficult when helium gas is intentionally injected into the mercury. A 2-phase material model that incorporates the Rayleigh-Plesset (R-P) model is expected to address this complex multi-physics dynamics problem by including the bubble dynamics in the liquid mercury. A parameter sensitivity study was firstly employed to understand their impact on the simulation strains. The investigated parameters included E, μ, γ, σ, n, VFgas, and gas cumulative volume curve control parameters a and b. Verification and validation results from sparse polynomial expansions (SPE) method and directional Gaussian smoothing (DGS) optimization show that the surrogate model had training error of ∼7% and validation error of ∼15%, indicating that machine learning methods and surrogate models can help optimize the uncertain parameters in the complex 2-phase material model. This approach is expected to fill the knowledge gap between unknown liquid-gas mixture material model and measured vessel strain responses.

Lin, Lianshan↗

NASA NTRS2009

Evaluation of Material Models within LS-DYNA(Registered TradeMark) for a Kevlar/Epoxy Composite Honeycomb

The performance of material models to simulate a novel composite honeycomb Deployable Energy Absorber (DEA) was evaluated using the nonlinear explicit dynamic finite element code LS-DYNA(Registered TradeMark). Prototypes of the DEA concept were manufactured using a Kevlar/Epoxy composite material in which the fibers are oriented at +/-45 degrees with respect to the loading axis. The development of the DEA has included laboratory tests at subcomponent and component levels such as three-point bend testing of single hexagonal cells, dynamic crush testing of single multi-cell components, and impact testing of a full-scale fuselage section fitted with a system of DEA components onto multi-terrain environments. Due to the thin nature of the cell walls, the DEA was modeled using shell elements. In an attempt to simulate the dynamic response of the DEA, it was first represented using *MAT_LAMINATED_COMPOSITE_FABRIC, or *MAT_58, in LS-DYNA. Values for each parameter within the material model were generated such that an in-plane isotropic configuration for the DEA material was assumed. Analytical predictions showed that the load-deflection behavior of a single-cell during three-point bending was within the range of test data, but predicted the DEA crush response to be very stiff. In addition, a *MAT_PIECEWISE_LINEAR_PLASTICITY, or *MAT_24, material model in LS-DYNA was developed, which represented the Kevlar/Epoxy composite as an isotropic elastic-plastic material with input from +/-45 degrees tensile coupon data. The predicted crush response matched that of the test and localized folding patterns of the DEA were captured under compression, but the model failed to predict the single-cell three-point bending response.

Polanco, Michael A.↗

NASA NTRS2012

Material Model Evaluation of a Composite Honeycomb Energy Absorber

A study was conducted to evaluate four different material models in predicting the dynamic crushing response of solid-element-based models of a composite honeycomb energy absorber, designated the Deployable Energy Absorber (DEA). Dynamic crush tests of three DEA components were simulated using the nonlinear, explicit transient dynamic code, LS-DYNA . In addition, a full-scale crash test of an MD-500 helicopter, retrofitted with DEA blocks, was simulated. The four material models used to represent the DEA included: *MAT_CRUSHABLE_FOAM (Mat 63), *MAT_HONEYCOMB (Mat 26), *MAT_SIMPLIFIED_RUBBER/FOAM (Mat 181), and *MAT_TRANSVERSELY_ANISOTROPIC_CRUSHABLE_FOAM (Mat 142). Test-analysis calibration metrics included simple percentage error comparisons of initial peak acceleration, sustained crush stress, and peak compaction acceleration of the DEA components. In addition, the Roadside Safety Verification and Validation Program (RSVVP) was used to assess similarities and differences between the experimental and analytical curves for the full-scale crash test.

Jackson, Karen E.↗

NASA NTRS2003

Explicit Pore Pressure Material Model in Carbon-Cloth Phenolic

An explicit material model that uses predicted pressure in the pores of a carbon-cloth phenolic (CCP) composite has been developed. This model is intended to be used within a finite-element model to predict phenomena specific to CCP components of solid-fuel-rocket nozzles subjected to high operating temperatures and to mechanical stresses that can be great enough to cause structural failures. Phenomena that can be predicted with the help of this model include failures of specimens in restrained-thermal-growth (RTG) tests, pocketing erosion, and ply lifting

Gutierrez-Lemini, Danton↗

DOE OSTI2025

Conference Travel Fellowships: The 10th Annual International Conference on Multiscale Materials Modeling, Baltimore, Maryland, October 19-22, 2020 (Final Technical Report)

The original scope aimed to broaden participation in the 10th International Conference on Multiscale Materials Modeling (MMM 10) by supporting travel and accommodation for 10 junior scientists from U.S. Institutions. A funding request of $\$$10,000 was submitted to partially offset the cost of registration and local accommodation for these early-career participants. Since the award was made close to the date MMM 10 was to be held, we requested a no-cost extension to defer this travel support to the 11th International Conference on Multiscale Materials Modeling (MMM 11), which was held in Prague Congress Center in the Czech Republic. The scope of the travel award remained the same: supporting travel and accommodation for 10 junior scientists from U.S. Institutions.

36 MATERIALS SCIENCE↗

NASA NTRS1985

Unified constitutive material models for nonlinear finite-element structural analysis

Unified constitutive material models were developed for structural analyses of aircraft gas turbine engine components with particular application to isotropic materials used for high-pressure stage turbine blades and vanes. Forms or combinations of models independently proposed by Bodner and Walker were considered. These theories combine time-dependent and time-independent aspects of inelasticity into a continuous spectrum of behavior. This is in sharp contrast to previous classical approaches that partition inelastic strain into uncoupled plastic and creep components. Predicted stress-strain responses from these models were evaluated against monotonic and cyclic test results for uniaxial specimens of two cast nickel-base alloys, B1900+Hf and Rene' 80. Previously obtained tension-torsion test results for Hastelloy X alloy were used to evaluate multiaxial stress-strain cycle predictions. The unified models, as well as appropriate algorithms for integrating the constitutive equations, were implemented in finite-element computer codes.

Kaufman, A.↗

NASA NTRS1985

Unified constitutive material models for nonlinear finite-element structural analysis

Unified constitutive material models were developed for structural analyses of aircraft gas turbine engine components with particular application to isotropic materials used for high-pressure stage turbine blades and vanes. Forms or combinations of models independently proposed by Bodner and Walker were considered. These theories combine time-dependent and time-independent aspects of inelasticity into a continuous spectrum of behavior. This is in sharp contrast to previous classical approaches that partition inelastic strain into uncoupled plastic and creep components. Predicted stress-strain responses from these models were evaluated against monotonic and cyclic test results for uniaxial specimens of two cast nickel-base alloys, B1900+Hf and Rene 80. Previously obtained tension-torsion test results for Hastelloy X alloy were used to evaluate multiaxial stress-strain cycle predictions. The unified models, as well as appropriate algorithms for integrating the constitutive equations, were implemented in finite-element computer codes.

Kaufman, A.↗

DOE OSTI2024

Unifying Quantum Materials Modeling and Experiments: The Role of Machine Learning Interatomic Potentials

Computational experiments have emerged as a powerful complement to traditional experiments in the design of new materials. The development of machine learning (ML) and deep learning techniques, combined with database construction and data mining, has significantly enhanced traditional quantum mechanical methods. This synergy enables the rapid development of structure-property relationships. In this talk, I will discuss our recent efforts in applying Machine Learning Interatomic Potentials (MLIAPs) to accelerate materials modeling across various material classes and challenging applications where traditional methods fall short. First, I will highlight the success of MLIAPs in accurately modeling the melting behavior of complex materials. Our results demonstrate high fidelity with experimental observations and also with calculated reference melting temperatures. In the second application, I will discuss how MLIAPs are trained and applied to elucidate the interplay between segregation tendencies and surface reconstructions in CuNi alloys under oxidizing conditions. A key factor in the success of these MLIAP applications is the design of minimalistic yet flexible datasets along with a computational framework for training MLIAPs.

Saidi, Wissam↗

NASA NTRS1986

Unified constitutive materials model development and evaluation for high-temperature structural analysis applications

Unified constitutive material models were developed for structural analyses of aircraft gas turbine engine hot section components with particular application to an isotropic material used for combustor liners. Differential forms of models independently developed were considered in this study. These models combine the interactions of time-dependent (creep) and time-independent (plasticity) inelastic behavior of a material. Predicted stress-strain responses from these models were evaluated against cyclic isothermal and nonisothermal test results for uniaxial specimens of a nickel-base superalloy. The unified models were implemented in a nonlinear structural analysis code. Two unique NASA Lewis test facilities were used in the evaluation of the models for complex geometry specimens and evaluation of advanced temperature and high-temperature strain measurement instrumentation. Predicted nonlinear structural responses from one of the models for a flat plate and a segment of a conventional combustor liner are presented.

Thompson, R. L.↗

NASA NTRS2016

Analysis and Characterization of Damage Utilizing an Orthotropic Generalized Composite Material Model Suitable for Use in Impact Problems

The need for accurate material models to simulate the deformation, damage and failure of polymer matrix composites under impact conditions is becoming critical as these materials are gaining increased usage in the aerospace and automotive communities. In order to address a series of issues identified by the aerospace community as being desirable to include in a next generation composite impact model, an orthotropic, macroscopic constitutive model incorporating both plasticity and damage suitable for implementation within the commercial LS-DYNA computer code is being developed. The plasticity model is based on extending the Tsai-Wu composite failure model into a strain hardening-based orthotropic plasticity model with a non-associative flow rule. The evolution of the yield surface is determined based on tabulated stress-strain curves in the various normal and shear directions and is tracked using the effective plastic strain. To compute the evolution of damage, a strain equivalent semi-coupled formulation is used in which a load in one direction results in a stiffness reduction in multiple material coordinate directions. A detailed analysis is carried out to ensure that the strain equivalence assumption is appropriate for the derived plasticity and damage formulations that are employed in the current model. Procedures to develop the appropriate input curves for the damage model are presented and the process required to develop an appropriate characterization test matrix is discussed.

Impact↗

NASA NTRS2016

Analysis and Characterization of Damage Utilizing an Orthotropic Generalized Composite Material Model Suitable for Use in Impact Problems

Impact↗

NASA NTRS1984

Modeling material failure with a vectorized routine

The computational aspects of modelling material failure in structural wood members are presented with particular reference to vector processing aspects. Wood members are considered to be highly orthotropic, inhomogeneous, and discontinuous due to the complex microstructure of wood material and the presence of natural growth characteristics such as knots, cracks and cross grain in wood members. The simulation of strength behavior of wood members is accomplished through the use of a special purpose finite element/fracture mechanics routine, program STARW (Strength Analysis Routine for Wood). Program STARW employs quadratic finite elements combined with singular crack tip elements in a finite element mesh. Vector processing techniques are employed in mesh generation, stiffness matrix formation, simultaneous equation solution, and material failure calculations. The paper addresses these techniques along with the time and effort requirements needed to convert existing finite element code to a vectorized version. Comparisons in execution time between vectorized and nonvectorized routines are provided.

Cramer, S. M.↗

DOE OSTI2026

Modeling Material Interfaces with the Six-Equation Model in FLEXO

FLEXO is a multiphysics code developed at Sandia National Laboratories for predictive simulation of pulsed power target physics with extended magnetohydrodynamics modeling. Given this application space, FLEXO must be able to perform high-fidelity simulations of pulsed-power systems that include multiple materials. This work presents the augmentation of FLEXO with a six-equation model for multimaterial flow. We design and analyze discretizations of the six-equation model, emphasizing desirable properties for robust multimaterial simulation. We also present solution limiting, bounds preservation, and pressure equilibration/relaxation techniques that enhance the robustness of the overall multimaterial scheme. We present a suite of test problems to document these new capabilities of the FLEXO code.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Training material models using gradient descent algorithms

High temperature design requires accurate constitutive models to describe material inelastic deformation and failure behavior. Oftentimes, calibrating accurate models devolves into the problem of fitting the model parameters against experimental test data. Here, we present the pyopmat package, an open source framework for calibrating constitutive models against experiment data subjected to various loading conditions using machine learning techniques. The package calculates the exact gradient of the model response with respect to the parameters using a combination of automatic differentiation and the adjoint method. Given this exact gradient, we compare the performance of several gradient-based optimization techniques in fitting realistic constitutive models against data. Here, we demonstrate the efficiency and accuracy of our package through example problems using both synthetic data, generated using known parameter sets, under monotonic and cyclic loading conditions and also with an example applying the techniques developed here to actual high temperature creep-fatigue test data.

36 MATERIALS SCIENCE↗

NASA NTRS2017

Development of a Continuum Damage Mechanics Material Model of a Graphite-Kevlar(Registered Trademark) Hybrid Fabric for Simulating the Impact Response of Energy Absorbing Kevlar(Registered Trademark) Hybrid Fabric for Simulating the Impact Response of Energy Absorbing

This paper describes the development of input properties for a continuum damage mechanics based material model, Mat 58, within LS-DYNA(Registered Trademark) to simulate the response of a graphite-Kevlar(Registered Trademark) hybrid plain weave fabric. A limited set of material characterization tests were performed on the hybrid graphite-Kevlar(Registered Trademark) fabric. Simple finite element models were executed in LS-DYNA(Registered Trademark) to simulate the material characterization tests and to verify the Mat 58 material model. Once verified, the Mat 58 model was used in finite element models of two composite energy absorbers: a conical-shaped design, designated the "conusoid," fabricated of four layers of hybrid graphite-Kevlar(Registered Trademark) fabric; and, a sinusoidal-shaped foam sandwich design, designated the "sinusoid," fabricated of the same hybrid fabric face sheets with a foam core. Dynamic crush tests were performed on components of the two energy absorbers, which were designed to limit average vertical accelerations to 25- to 40-g, to minimize peak crush loads, and to generate relatively long crush stroke values under dynamic loading conditions. Finite element models of the two energy absorbers utilized the Mat 58 model that had been verified through material characterization testing. Excellent predictions of the dynamic crushing response were obtained.

Jackson, Karen E.↗

NASA NTRS2018

Quantification of Error Associated with Using Misaligned Meshes in Continuum Damage Mechanics Material Models for Matrix Crack Growth Predictions in Composites

The ability of a material model to capture in-plane matrix mode I and mode II crack growth is an essential component for modeling ply level damage evolution in composite structures. Previous studies using a continuum damage mechanics (CDM) approach have shown success in satisfying benchmark solutions for mode I and II crack growth. However, success was shown using a fiber-aligned meshing strategy, which encourages matrix cracks to propagate in a single band of elements, along the fiber direction. Generating a fiber-aligned mesh becomes a highly involved process for laminates including off-axis (non 0° or 90°) plies. The objective of this study is to quantify the effect of non-fiber aligned mesh discretization on predictions of in-plane matrix crack propagation. The approach taken incrementally varies the mesh orientation angle relative to the fiber orientation; more specifically, misaligned meshes are used to quantify the effect of element angle orientation relative to the initial crack orientation on the energy released during matrix crack propagation simulations using a CDM method. CDM solutions obtained with the misaligned meshes are evaluated against known benchmarks for mode I and II matrix crack growth. The CDM solutions reveal a near-polynomial trend of increased predicted failure stress with increased mesh misalignment angle; hence implying a potential relationship between element orientation angle and apparent fracture toughness.

Justusson, Brian↗

DOE OSTI2024

Summary of FY2024 Experimental Results to Support Development of New Inelastic Material Models and Validation of Section III, Division 5, Class A Design Rules

To address the data gap crucial for updating existing viscoplastic constitutive material models for the Class A materials in the American Society of Mechanical Engineers (ASME) Boiler and Pressure Vessel Code, Section III, Division 5, High Temperature Reactors (ASME, 2023) for inelastic design analysis, Oak Ridge National Laboratory (ORNL) conducted experimental studies on Alloy 800H and Alloy 617 across a range of temperatures up to their maximum temperature limits in Section III, Division 5. The studies aim to characterize the materials' deformation behavior under both strain-controlled mechanical cyclic loading and thermal cycling conditions. This report summarizes ORNL's FY 2024 experimental findings on Alloy 800H and Alloy 617, focusing on pure fatigue tests, cyclic stress-strain curves, thermomechanical fatigue experiments, and verification of the high temperature cyclic damage summation design rules.

36 MATERIALS SCIENCE↗

NASA NTRS2018

A Case for High-Fidelity Material Response Modeling

Material response modeling of heatshields for planetary entry vehicles has remained largely unchanged since Aerotherm Corp. introduced the CMA program in 1967. Modern models, like FIAT, have tread the same path, introducing efficiencies and better material property data along the way, but otherwise following the same underlying model paradigm. The CMA approach has worked well for heatshield design up to this point. However, there are three motivations for the material response community to pursue higher fidelity beyond simplified, CMA-derived models. The first motivation is that missions are becoming increasingly demanding and complex and, as they do, confidence in simplified models naturally decreases. Second, reliability of materials is now as much or more of a driving concern for mission designers than thermal response. Third, NASA and other agencies are increasingly interested in flight instrumentation for engineering science. This latter motivation places far stricter requirements on model accuracy in order to meet requirements for flight environment reconstruction.

Barnhardt, Michael D.↗