Handbook of Software Solutions for ICME

Dr.rer.nat. Georg J. Schmitz obtained his PhD in Materials Science in 1991 from RWTH Aachen University in the area of microstructure control in high temperature superconductors. At present he is senior scientist at ACCESS e.V., a private, non-profit research center at the RWTH Aachen University. His research interests comprise microstructure formation in multicomponent alloys, modeling of solidification phenomena, phase-field models and thermodynamics. He is the official agent for Thermo-Calc Software AB in Germany and provides global support for MICRESS®. Dr. Schmitz is the coordinator of the European "Integrated Computational Materials Engineering expert group - ICMEg". He has been appointed as expert by several institutions and is active member of the TMS committee on Integrated Computational Materials Engineering "ICME" and of the European Materials Modelling Council EMMC.He is editor and reviewer for a number of journals and has published more than 150 scientific articles and - jointly with Dr. Prahl - edited a recent book on a platform concept for ICME. Ulrich Prahl received his Dr.-Ing. in Mechanical Engineering in 2002 from RWTH Aachen University on the area of damage and failure prediction of high-strength fine-grain pipeline steels. This work has been performed in the framework of the joined program "Integrative Material Modelling" which aimed the development of materials models on various length scales. Since 2002 he is working as senior scientist at the department of ferrous metallurgy at RWTH Aachen University where he is heading the scientific working group "Material Simulation". He is coordinator in the AixViPMaP project, which aims the definition of a modular integrative platform for the modelling of material processes on various length scales along the entire process chain, as well as editor of the journal Integrated Materials and Manufacturing Innovation. Dr. Prahl has authored and co-authored more than 180 scientific articles and - jointly with Dr. Schmitz - edited a recent book on a platform concept for ICME.

• List of Contributors XVIIPreface XXVII1 Introduction 1Georg J. Schmitz and Ulrich Prahl1.1 Motivation 11.2 What is ICME? 21.3 Industrial Needs for ICME 41.4 Present ICME 91.5 Scope of this Book 111.6 Structure of the Book 132 Modeling at the Process and Component Scales 192.1 Overview of Processing Methods and Process Chains 21Ralph Bernhardt and Georg J. Schmitz2.1.1 History of Metalworking 222.1.2 History of Modeling of Manufacturing Processes 232.1.3 Overview of Processing Methods 252.1.4 Processes and Process Chains 262.1.5 Benefits of Modeling Process Chains 272.1.6 Available Modeling Tools at Component Scale 292.2 Primary Shaping Processes 35Christoph Broeckmann, Christian Hopmann, Georg J. Schmitz, Sree Koundinya Sistla, Marcel Spekowius, Roberto Spina, and Chung Van Nguyen2.2.1 Overview 352.2.1.1 Solidification and Crystal Growth 362.2.2 Casting 362.2.3 Plastics Processing 382.2.4 Sintering 412.2.5 Additive Manufacturing 442.2.6 Typical Applications of Simulations in Primary Shaping Processes 442.2.7 Phenomena to be Modeled 482.2.8 Basic Equations to be Solved 512.2.9 Initial and Boundary Conditions 542.2.10 Required Data and their Origin 552.2.11 Simulation Codes in the Area of Primary Shaping 582.3 Forming Processes 81Stephan Hojda and Markus Bambach2.3.1 Overview: Manufacturing Process Forming 812.3.2 Phenomena Occurring during Forming Processes 812.3.3 Modeling and Simulation Methods 852.3.4 Typical Applications of Forming Simulations 862.3.5 Initial and Boundary Conditions 872.3.6 Required Data and their Origin 882.3.7 Numerical Aspects 902.3.8 Software Codes 912.4 Heat Treatment 97Martin Hunkel2.4.1 Introduction into Heat Treatment 972.4.2 Heat Transfer in and out of a Part 982.4.3 Microstructure 1012.4.4 Mechanical Behavior during Heat Treatment 1042.4.5 Thermochemical Treatment 1052.4.6 Heat Treatment Simulation 1072.5 Joining Processes 111Ulrike Beyer, Gerson Meschut, Stephan Horstmann, and Ralph Bernhardt2.5.1 Introduction 1112.5.2 Basics and Definitions 1122.5.3 Welding 1152.5.4 Joining by Forming 1202.5.5 Software for Joining Processes 1282.6 Thick Coating Formation Processes 135Kirsten Bobzin, Mehmet Öte, Thomas Frederik Linke, and Ilkin Alkhasli2.6.1 Overview 1352.6.2 Typical Applications of Coating Simulations 1362.6.3 Phenomena Occurring During Coating Formation 1372.6.4 Basic Equations to Model the Phenomena 1392.6.5 Initial and Boundary Conditions 1402.6.6 Process Modeling on the Example of Thermal Spraying 1402.6.7 Conclusion 1502.6.8 Software Tools 1512.7 Thin-Film Deposition Processes 157Andreas Pflug, Michael Siemers, ThomasMelzig, Martin Keunecke, Lothar Schäfer, and Günter Bräuer2.7.1 Introduction 1572.7.2 Overview of Thin-Film Deposition Methods 1592.7.3 Modeling of Thin-Film Deposition as a Multiscale Problem 1652.7.4 Software Codes 1722.8 Machining 19André Teixeira, Markus Krömer, and Roland Müller2.8.1 Introduction to Machining Processes 1912.8.2 General Aspects of Machining Simulations 1962.8.3 Combination of Analytic–Geometric Simulation Models and FEM Simulation Models 2002.8.4 Simulation of Surface Integrity Modifications 2012.8.5 Summary 2042.8.6 Simulation Tools for Machining Processes 2042.9 Fatigue Modeling: From Microstructure to Component Scale 209Mohamed Sharaf and Sebastian Münstermann2.9.1 Influence Factors on Component Fatigue Limit 2092.9.2 Micromechanics as a Modeling Approach 2112.9.3 Numerical Representation of Microstructure 2122.9.4 Cyclic Elastoplasticity of Crystals and Microsubstructures 2132.9.5 The Notion of Fatigue Indicator Parameters (FIPs) 2162.9.6 Fatigue Limit as a Function of Microstructure 2182.9.7 Software Tools for Modeling Fatigue 2232.10 Corrosion and Its Context in Service Life 227Daniela Zander, Daniel Höche, Johan Deconinck, and Theo Hack2.10.1 Overview 2272.10.2 Corrosion Modeling and Applications 2292.10.3 Industrial Demands in ICME-Related Corrosion Modeling 2382.10.4 Software Tool-Related Corrosion Modeling 2402.10.5 Future Tasks and Limits 2442.10.6 Acknowledgments 2442.11 Recycling Processes 247Klaus Hack, Markus A. Reuter, Stephan Petersen, and Sander Arnout2.11.1 Overview 2472.11.2 Materials-Centric versus Product-Centric Approach 2482.11.3 General Phenomena: LED Lamp Recycling as an Example 2492.11.4 Methods Available 2512.11.5 Thermochemical Aspects of Recycling 2522.11.6 Recycling of Aluminum 2552.11.7 Recycling of Zinc: Fuming 2582.11.8 Valorization of "Wastes" 2622.11.9 Summary of Simulation Tools 2653 Microstructure Modeling 269Markus Apel, Robert Spatschek, Franz Roters, Henrik Larsson, Charles-André Gandin, Gildas Guillemot, Frigyes Podmaniczky, László Gránásy, Georg J. Schmitz, and Qing Chen3.1 Overview and Definitions 2693.1.1 What is a Microstructure and why it is Important? 2693.2 How to Describe and Store a Microstructure? 2713.2.1 Digital Microstructures 2733.3 Phenomena Affecting Microstructure Evolution 2733.4 Basic Equations/Models 2753.5 Models for Microstructure Evolution 2763.5.1 Overview 2763.5.2 Example for Integral Models 2763.5.3 Nucleation Models 2793.5.4 Diffusion Models 2863.5.5 Precipitation Models 2893.5.6 Cellular Automaton Models 2923.5.7 Monte Carlo Potts Models 2953.5.8 Phase-Field and Multiphase-Field Models 2963.5.9 Phase-Field Crystal Models 3003.5.10 Crystal Plasticity 3043.6 Software Tools 3084 Thermodynamics 325Tore Haug-Warberg, Long-Qing Chen, Ursula Kattner, Bengt Hallstedt, André Costa e Silva, Joonho Lee, Jean-Marc Joubert, Jean-Claude Crivello,Fan Zhang, Bethany Huseby, and Olle Blomberg4.1 Overview 3254.2 Basic Concepts and Principles 3264.2.1 The Concept of theThermodynamic State 3264.2.2 Fundamental Relations and Canonical State Variables 3274.2.3 Equations of State (EOS) 3304.2.4 Euler Integration of EOS into a Fundamental Relation 3324.2.5 The Principle ofThermodynamic Equilibrium 3334.3 Thermodynamic Modeling 3354.3.1 Gibbs and Helmholtz Energy Residuals 3364.3.2 Excess Gibbs Energy 3374.4 The CALPHAD Approach 3404.4.1 History 3414.4.2 Crystallography and Models of Phases 3424.4.3 Models of Composition Dependence 3454.4.4 Model of Nanosize Effect 3464.4.5 CALPHAD Databases 3484.4.6 Database Development and Parameter Optimization 3504.4.7 Phase Names 3534.4.8 Reference States 3564.4.9 Database Formats 3564.4.10 Extensions 3604.4.11 Limitations and Challenges 3634.5 Deriving Thermodynamics from Ab Initio Calculations 3644.5.1 DFT Methodology 3654.5.2 Heat of Formation 3664.5.3 Mixing Enthalpy 3674.5.4 Lattice Vibrations 3684.6 Use of Thermodynamics at Larger Scales 3704.7 Applications and Success Stories 3734.8 Software Tools 3785 Discrete Models: Down to Atoms and Electrons 385Seyed Masood Hafez Haghighat, Ignacio Martin-Bragado, Cláudio M.Lousada, and Pavel A. Korzhavyi5.1 Overview and Definitions 3855.2 Discrete and Semidiscrete Mesoscopic Models in Materials Science 3865.2.1 Discrete Dislocation Dynamics 3865.2.2 Monte Carlo Method 3915.3 Atomistic Simulations: Models and Methods 3945.3.1 Kinetic Monte Carlo 3945.3.2 Molecular Dynamics 3985.4 Electronic StructureMethods 4015.4.1 Approximate Solutions to the Electronic Wave Function 4035.4.2 Density Functional Theory (DFT) 4075.5 Potentials, Force Fields, and Effective Cluster Interactions 4115.6 Software Tools in the Area of Discrete Modeling 4126 Effective Properties 433Ludovic Noels, Ling Wu, Laurent Adam, Jan Seyfarth, Ganesh Soni, Javier Segurado, Gottfried Laschet, Geng Chen, Maxime Lesueur, Mauricio Lobos, Thomas Böhlke, Thomas Reiter, Stefan Oberpeilsteiner, Dietmar Salaberger, Dieter Weichert, and Christoph Broeckmann6.1 Computational Homogenization Methods and Codes: An Overview 4336.1.1 Review of Homogenization Methods for Heterogeneous Materials 4336.1.2 Homogenization in Industrial Application: Current State of the Art 4426.2 Finite Element-Based Homogenization 4476.2.1 Effective Properties of Polycrystalline Materials 4476.2.2 Variation of the Effective Elastic Properties During γ − α Phase Transformation of a Low-Carbon Steel, Simulated by the Phase-Field Method 4496.2.3 A Direct Method-Based Statistical Prediction of the Effective Strengths of Particulate-Reinforced Metal Matrix Composite 4526.2.4 Effective Elastic Properties of Semicrystalline Thermoplastic Microstructures of Injection-Molded Parts 4546.2.5 On the Effective Mechanical Properties of Discontinuous Fiber Composites (DFC): Application to a Ribbed Beam 4566.3 Mean-Field Homogenization 4596.3.1 Fiber-Reinforced Overmolded Composite Parts: An Industrial Application Example 4596.4 Screening and Virtual Testing of Material Properties 4626.4.1 Material Screening and Design Based on nth-Order Bounds 4626.4.2 Comparison of In Situ/XCT Measurements with Virtual Testing of SFRP Materials 4656.5 Software Tools for the Determination of Effective Properties 4686.5.1 Software Categories 4686.5.2 List of Software 4687 Numerical Methods 487Carlos Agelet de Saracibar, Romain Boman, Philippe Bussetta, Juan Carlos Cajas, Miguel Cervera, Michele Chiumenti, Abel Coll, Pooyan Dadvand, Joaquin A. Hernández Ortega, Guillaume Houzeaux, Miguel Ángel Pasenau de Riera, and Jean-Philippe Ponthot7.1 Overview 4877.2 Preprocess and Space Discretization Methods 4887.2.1 Preprocess 4887.2.2 Space Discretization Methods 4897.3 Numerical Methods for Engineering Problems 4917.3.1 Kinematic Frameworks 4917.3.2 Computational Strategies for Coupled Problems 4927.3.3 Numerical Methods for PDE 4937.3.4 Numerical Methods for Contact Problems 4977.4 Postprocess and Visualization Methods 4997.4.1 Postprocess 4997.4.2 Visualization Methods 5007.5 Mapping and Data Transfer Methods 5017.5.1 Element Interpolation Methods 5027.5.2 Interpolation from Clouds of Points 5037.5.3 Projection using Mortar Elements 5037.5.4 Projection using Discontinuous Reconstructions 5047.5.5 Particular Case of ALE Remapping 5047.6 Reduced-Order Multiscale Models 5057.6.1 Introduction 5057.6.2 Problem Statement 5087.6.3 Small-Scale ROM (Bar Equilibrium) 5087.6.4 Large-Scale ROM (Truss Equilibrium) 5097.7 HPC and Parallelization Methods 5117.7.1 Introduction 5117.7.2 Substructuring 5127.7.3 Algebraic Solvers 5147.7.4 Efficiency 5167.7.5 The Challenges 5167.8 Software Codes 5178 Platforms for ICME 533Adham Hashibon, Önder Babur, Mauricio Hanzich, Guillaume Houzeaux, and Bo¡rek Patzák8.1 Introduction 5338.2 Integration Approaches 5348.2.1 A Categorization of Software to be Integrated 5368.2.2 Object-Oriented Approaches 5368.2.3 Component-Based Approaches 5378.2.4 Service-Oriented Approaches 5388.2.5 Data-Centric Approaches 5398.2.6 Model-Based Approaches 5398.2.7 Ontology-Based Approaches 5408.2.8 Existing Standards for Integration 5408.2.9 Coupling and Linking Approaches 5418.3 High-Performance and Distributed Computing 5438.3.1 HPC Hardware 5448.3.2 HPC Programming Models 5468.3.3 On Major HPC/Distributed Computing Architectures 5488.3.4 Fault Tolerance 5498.4 Overview of Existing Platform Solutions 5519 Future Directions 565Ulrich Prahl and Georg J. Schmitz9.1 Lessons Learned 5659.2 Interoperability and Communication Standards 5679.3 Hierarchical Description of a Material 5699.3.1 What Is a Material? 5699.4 Metadata 5729.5 Metadata Schemata 5739.6 Platforms: Orchestration of Simulation Tools 5759.7 Databases: Storage and Retrieval of Information 5769.8 Sustainability 5789.9 Outlook 579Index 583