6th World Congress on Integrated Computational Materials Engineering (ICME 2022): ICME-Based Design Tools / Industrial Integration & Success Stories
Program Organizers: William Joost; Kester Clarke, Los Alamos National Laboratory; Danielle Cote, Worcester Polytechnic Institute; Javier Llorca, IMDEA Materials Institute & Technical University of Madrid; Heather Murdoch, U.S. Army Research Laboratory; Satyam Sahay, John Deere; Michael Sangid, Purdue University
Monday 10:30 AM
April 25, 2022
Room: Martis Peak
Location: Hyatt Regency Lake Tahoe
Session Chair: Heather Murdoch, U.S. Army Research Laboratory
10:30 AM Invited
ExtremeMAT (XMAT) — Recent Progress and Lessons Learned: Ram Devanathan1; Laurent Capolungo2; Jeffrey Hawk3; Ellen Cerreta2; Gabriel Ilevbare4; Matthew Kramer5; Sergei Kucheyev6; David Alman3; Edgar Lara-Curzio7; 1Pacific Northwest National Laboratory; 2Los Alamos National Laboratory; 3National Energy Technology Laboratory; 4Idaho National Laboratory; 5Ames National Laboratory; 6Lawrence Livermore National Laboratory; 7Oak Ridge National Laboratory
The objective of eXtremeMAT (XMAT) is to demonstrate how state-of-the-art computational materials modeling and cutting-edge experimental tools across the National Laboratory enterprise in conjunction with industry partnership can accelerate the development and deployment of new heat resistant alloys for fossil energy applications. XMAT integrates multiscale materials modeling, data analytics, and experiments to design new heat-resistant alloys and predict the remaining life of alloys currently used in existing plants. Successful completion of the XMAT project will lead directly to an enlarged performance envelope of current generation FE alloys by redefining the relationship between fabrication and processing, microstructural stability, and mechanical behavior. This talk will review the overall ICME philosophy of XMAT, lessons learned and recent progress by the program in alloy design, processing and fabrication, microstructural characterization, constitutive modeling framework development, model validation, thermodynamic calculations, and machine learning. Funding: XMAT is funded by DOE’s Fossil Energy Program, through its High Performance Materials Program.
11:00 AM
A Digital Engineering Framework to Enable the Incorporation of Material Pedigree and Dtate Information into the Product Design Cycle: Saikiran Gopalakrishnan1; Nathan Hartman1; Michael Sangid1; 1Purdue University
In ICME, a collection of computational material models can be used for cost-effective design of components. The usage of material models with reduced uncertainties relies on constantly refining and updating the models with crucial inputs of the material pedigree and current state information. For efficiently accessing material datasets applicable to a component, we propose a model-based feature information network (MFIN) framework to create and use contextual linkages between digitally stored datasets and spatial locations within a component’s computer-aided design model. We demonstrate a use case of linear friction welded compressor bladed-disk component made of Ti-6Al-4V. By capturing the location-specific microstructures and residual stress distributions within the weld region, the MFIN framework is illustrated for retrieving and utilizing this information within a damage tolerance analysis. The MFIN framework presents opportunities to reduce uncertainties in analysis of a component by enabling the use of precise material information within physics-based models.
11:20 AM
Prisms-Plasticity: An Open-Source Crystal Plasticity Finite Element Software: Mohammadreza Yaghoobi1; Sriram Ganesan1; Aaditya Lakshmanan1; Srihari Sundar1; Duncan Greeley1; Shiva Rudraraju2; John E. Allison1; Veera Sundararaghavan1; 1University of Michigan, Ann Arbor; 2University 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.
11:40 AM
Effects of Boundary Conditions on Microstructure-Sensitive Fatigue Crystal Plasticity Analysis: Krzysztof Stopka1; Mohammadreza Yaghoobi2; John Allison2; David McDowell1; 1Georgia Institute of Technology; 2University of Michigan
The open-source PRISMS-Fatigue framework is a highly efficient, flexible, scalable, and easy-to-use ICME community platform. Computed Fatigue Indicator Parameters (FIPs) serve as surrogate measures of the driving force for fatigue crack formation. We demonstrate the efficacy of the multi-point constraints available in PRISMS-Fatigue to impose periodic boundary conditions in microstructure-sensitive crystal plasticity finite element method simulations. The extreme value driving force for fatigue crack formation is compared using various boundary conditions, microstructures, and crystallographic textures. The effects of both periodic and non-periodic applied boundary conditions on different mechanical responses such as the macroscopic stress-strain response, local measures of plastic slip, and corresponding FIPs are studied. The results provide guidance for microstructure-sensitive crystal plasticity fatigue studies and demonstrate the advanced capabilities of PRISMS-Fatigue to model large volumes of material microstructure.
12:00 PM
A Computational Tool for Designing Protective Oxide Scale Formation: You-Hai Wen1; 1National Energy Technology Laboratory
The transition from internal to external oxidation is often a basis for alloy design to slow down the oxidation process. While lots of experimental efforts have been devoted to investigating the transition, there is still a significant gap in understanding the relevant mechanisms. This can be partly attributed to a lack of physics-based modeling capabilities due to the difficulty in constructing a coherent and consistent thermodynamic framework for oxidation modeling in multi-component alloy systems and the complexity of the interplay among the various governing factors for oxidation – a rich topic for ICME. To bridge this gap, one of the tasks in the on-going XMAT project sponsored by US-DOE that involves multiple National Laboratories is to develop a phase-field modeling tool for an alloy system where the oxidation transition can be investigated. In this presentation, we will talk about some progress we have made in this regard.
12:20 PM
Exploring the Vast Refractory-HEAs Composition Space: CALPHAD Database Development and Alloy Optimization: Aurelien Perron1; Joel Berry1; Brandon Bocklund2; Richard Otis3; Alexander Landa1; Charles Tong1; Amit Samanta1; Hunter Henderson1; Zachary Sims1; Thomas Voisin1; Scott McCall1; Joseph McKeown1; Vincenzo Lordi1; 1Lawrence Livermore National Laboratory; 2Pennsylvania State University; 3Jet Propulsion Laboratory, California Institute of Technology
Refractory high-entropy alloys (RHEAs)–encompassing refractory multi-principal element and complex concentrated alloys–are gaining attention as structural materials due to their promising high-temperature properties. However, the fundamental understanding of the complex behavior of RHEAs remains unclear, leading to inefficient design of new high-performance RHEAs. One criterion to be considered during alloy optimization is the phase stability (solid solutions, long/short-range order, miscibility gap, Laves phases, etc.), since properties stem from microstructure and thus phase composition of the alloy. We will present CALPHAD assessments with uncertainty quantification of binary systems from groups 5-6 elements {V, Nb, Ta, Mo, W} based on literature review and new experimental and ab initio data. Extrapolations to multicomponent systems for RHEAs will be discussed with a focus on bcc miscibility gaps and ordering. Finally, TAOS (The Alloy Optimization Software) will be presented, with RHEA optimization used as a case study.Prepared by LLNL under Contract DE-AC52-07NA27344.