5th International Congress on 3D Materials Science (3DMS 2021): Simulation and Modelling
Program Organizers: Dorte Juul Jensen, Technical University of Denmark; Erica Lilleodden, Fraunhofer Insitute for Microstructure of Materials and Systems (IMWS); Scott Barnett, Northwestern University; Keith Knipling, Naval Research Laboratory; Matthew Miller, Cornell University; Akira Taniyama, The Japan Institute of Metals and Materials; Hiroyuki Toda, Kyushu University; Lei Zhang, Chinese Academy of Sciences
Thursday 2:10 PM
July 1, 2021
Room: Virtual B
Location: Virtual
Session Chair: Jaafar El-Awady, Johns Hopkins University
Application of ICME towards Thin Wall Casting Technology Development: Jiten Shah1; 1PDA LLC
Casting process modeling of filling and solidification has been in use by OEMs and casting producers for over two decades and the ICME models have matured over the recent past for the most of common alloys used. For the design and development of thin wall casting configurations, it is critical to evaluate the impact of higher cooling rates due to thinner walls on the micro-structure and mechanical properties in the entire component configuration in 3D. The presentation will share the ICME work conducted on new alloys from projects funded by LIFT (Lightweight Innovations for Tomorrow, a Manufacturing USA public-private partnership) towards the development of thin wall super vacuum high pressure die casting aluminum and sand cast iron casting technologies. The key aspects of ICME model integration for 3D visualization, calibration, verification and validations will be presented with case studies.
From 4D Images to Grain Boundary Properties: Jin Zhang1; Wolfgang Ludwig2; Yubin Zhang3; Hans Henrik Sørensen3; David Rowenhorst4; Akinori Yamana5; Peter Voorhees1; Henning Poulsen3; 1Northwestern University; 2European Synchrotron Radiation Facility; 3Technical University of Denmark; 4The US Naval Research Laboratory; 5Tokyo University of Agriculture and Technology
We developed a rapid throughput method to measure grain boundary properties by comparing a time-resolved x-ray experiment of grain growth to phase-field simulations. Grain evolution in pure iron is determined in three-dimensions and as a function of time with diffraction contrast tomography. Using a time step from the experiment as initial condition, the simulated microstructure is compared with the experimental one at a later time step. An optimization algorithm is used to find the reduced grain boundary mobilities that yield the best match between the experiment and the simulation. Using the proposed method, 10,307 reduced mobilities of 1,619 boundaries are determined from a bulk polycrystalline material without measuring the local boundary curvatures and velocities. We find that in general there is no correlation of grain boundary mobility with boundary inclination or misorientation.
Micromechanical Finite Element (FE) Modeling in Conjunction with Alloy Development Integrated Computational Materials Engineering (ICME) Framework: Samuel Schwarm1; Paul Lambert1; Edwin Antillon2; Colin Stewart3; Daniel Bechetti1; Matthew Draper1; Charles Fisher1; 1Naval Surface Warfare Center Carderock Division; 2Naval Research Laboratory; 3National Research Council Postdoctoral Associate at the U.S. Naval Research Laboratory
Modern computational tools across a range of applications use Integrated Computational Materials Engineering (ICME) techniques to provide a functionally robust framework for the creation of new structural metals where physical iteration can be reduced by predictive modeling. Finite element (FE) methods can be applied to realistic microstructures on different length scales to predict the influence of microstructural parameters on mechanical performance. In combination with thermodynamic and kinetic modeling tools, micromechanical FE modeling enable early and frequent vetting of composition and process variables on properties such as yield strength. Building a robust FE model depends on multiple variables, including use of simulated or experimentally observed 3D microstructure geometries, identification of valid single-phase material properties, utilization of functional homogenization schemes, and application of boundary conditions. FE modeling methodologies utilized within a novel high-strength austenitic steel project are discussed here along with their integration into a greater ICME alloy development framework.
PRISMS-Plasticity: An Open-source Crystal Plasticity Finite Element: Mohammadreza Yaghoobi1; Sriram Ganesan1; Srihari Sundar1; Aaditya Lakshmanan1; Aeriel Murphy-Leonard2; Duncan Greeley1; Shiva Rudraraju3; John Allison1; Veera Sundararaghavan1; 1University of Michigan; 2University of Michigan; Naval Research Laboratory; 3University of Michigan; University of Wisconsin, Madison
An open-source parallel 3-D crystal plasticity finite element (CPFE) software package PRISMS-Plasticity is presented here as a part of an overarching PRISMS Center integrated framework. Highly efficient rate-independent and rate-dependent crystal plasticity algorithms are implemented. Additionally, a new twinning-detwinning mechanism is incorporated into the framework based on an integration point sensitive scheme. The integration of the software as a part of the PRISMS Center framework is demonstrated. This integration includes well-defined pipelines for use of PRISMS-Plasticity software with experimental characterization techniques such as electron backscatter diffraction (EBSD), Digital Image Analysis (DIC) and high-energy synchrotron X-ray diffraction (HEDM), where appropriate these pipelines use popular open source software packages DREAM.3D and Neper. In addition, integration of the PRISMS-Plasticity results with the PRISMS Center information repository, the Materials Commons, will be presented. The parallel performance of the software demonstrates that it scales exceptionally well for large problems running on hundreds of processors.
The AFRL AM Modeling Challenge: Predicting Micromechanical Fields in AM IN625 Using an FFT-based Method with Direct Input from a 3D Microstructural Image: Carter Cocke1; Anthony Rollett2; Ricardo Lebensohn3; Ashley Spear1; 1University of Utah; 2Carnegie Mellon University; 3Los Alamos National Laboratory
The efficacy of an elasto-viscoplastic fast Fourier transform (EVPFFT) code was assessed based on blind predictions of micromechanical fields in an experimentally characterized sample of IN625 produced with additive manufacturing (AM). Blind predictions were made in the context of the AFRL AM Modeling Challenge Series. Challenge 4 in the Series required predictions of grain-averaged elastic strain tensors for target grains at six specific loading states given a 3D microstructural image, initial elastic strains of target grains, and macroscopic stress-strain response. Among all participants, our EVPFFT-based submission achieved the lowest total error in comparison to experimental results. Post-challenge investigation revealed that predictions were improved by initializing the elastic strain field through eigenstrains calculated by an Eshelby approximation based on ellipsoidal grain shape rather than assuming fully spherical grains. Lessons learned for predicting full-field micromechanical response using the EVPFFT modeling method will be discussed.
The PRISMS Framework: An Integrated Open-source Multi-scale 3D Capability for Accelerated Predictive Materials Science: John Allison1; 1University of Michigan
The Center for PRedictive Integrated Structural Materials Science (PRISMS) is creating a unique framework for accelerated predictive materials science. 3D simulations and experimental information play an important role in this framework. There are three key elements of the PRISMS framework. This first is a suite of high performance, open-source integrated multi-scale computational tools for predicting 3D microstructural evolution and mechanical behavior of structural metals. Specific modules include real-space DFT, statistical mechanics, phase field and crystal plasticity simulation codes. The second is The Materials Commons, a knowledge repository and virtual collaboration space for archiving and disseminating 3D information. The third element is a set of integrated scientific “Use Cases” in which these computational methods are tightly linked with advanced 3D experimental methods to demonstrate the ability of the PRISMS framework for improving our predictive understanding of magnesium alloys, in particular the influence of microstructure on monotonic and cyclic mechanical behavior.
The PRISMS-PF Open-source High-performance Framework for Phase-field Modeling and Its Application to Simulating 3D Microstructure Dynamics: David Montiel1; Stephen DeWitt1; Katsuyo Thornton1; 1University of Michigan
Over the past few decades, the phase-field model has become a widely-applied method for simulating microstructure dynamics during materials processing and operation. Given the need for simulating a wide variety of increasingly complex structures in three dimensions, general-purpose frameworks with high performance and scalability have received increasing attention compared to traditional single-purpose codes. We present an overview of PRISMS-PF, an open-source high-performance phase-field modeling framework developed within the PRISMS Center at the University of Michigan. The use of a matrix-free finite element method with high-order elements, adaptive meshing, and multilevel parallelism in PRISMS-PF allows for strong computational performance in large 3D phase-field simulations. We showcase the capability of PRISMS-PF to simulate different microstructure evolution phenomena in 3D. The PRISMS-PF framework is part of a larger platform within the PRISMS Center and designed to be integrated with other computational codes, experiments, and the Materials Commons repository for data sharing and collaboration.
Computational Micromechanics Analysis of Mechanical Behavior for Unidirectional Fiber Reinforced Plies: Nannan Song1; Shenghua Wu1; Matthew Jackson2; Flavio Souza1; 1Siemens; 2Solvay Composite Materials
Unidirectional fiber-reinforced composites are highly anisotropic and exhibit various damage modes at the microscale. In this study, we use the Siemens Simcenter 3D Materials Engineering toolbox to build micromechanical models and to study the complex behavior of unidirectional composite plies. Representative Volume Elements (RVE’s) were constructed using different micromechanical models for fiber, resin and fiber-resin interface. An orthotropic nonlinear bi-modulus model is used to capture the asymmetry mechanical behavior between tension and compression commonly observed in carbon fiber filaments. For the thermoset resin, which exhibits pressure-sensitive behavior, a Drucker Prager model is used. The material properties of fiber, matrix and interface were obtained by reverse engineering from experimental values or from literature when needed. In order to avoid volumetric locking, a B-bar element integration method is used. This study shows that a single micromechanical model (RVE) can effectively capture the mechanical behavior and failure mode under different loading conditions.