Continuum Scale Simulation of Engineering Materials – Fundamentals – Microstructures – Process Applications

Professor Dierk Raabe received his Ph.D. (1992) and habilitation (1997) at RWTH Aachen, Germany, in the fields of Physical Metallurgy and Metal Physics. He is currently Director and Executive at the Max Planck Institut fur Eisenforschung, Dusseldorf, Germany, after working some time as researcher at Carnegie Mellon University, USA, the High Magnetic Field Laboratory in Tallahassee, USA, and serving as senior researcher and lecturer at the Institut fur Metallkunde und Metallphysik, RWTH Aachen, Germany. His research fields are computer simulation of materials, composites, textures, and micromechanics, in which he authored more than 100 papers in peer reviewed magazines and three books. He teaches various courses on computational materials science, materials mechanics, history of metals, and textures at RWTH Aachen (Germany) and at Carnegie Mellon University Pittsburgh (USA). His work was already awarded with several prizes, among them the Adolf Martens Award, Masing Award, Heisenberg Award, and the Leibniz Award. Dr. Franz Roters studied Physics in Braunschweig, where he got his diploma degree in 1993. From 1994 to 1998 he was scientist at the Institute for Metal Physics and Physical Metallurgy at the RWTH Aachen. He got his PhD. degree in 1999 in the field of constitutive modelling of aluminium. From 1999 till 2000 he was researcher at the R&D centre of VAW (today Hydro Aluminium Deutschland GmbH) in Bonn. Since 2000 he is senior scientist at the Max Planck Institut fur Eisenforschung in Dusseldorf, where he is the leader of the research group Theory and Simulation in the department for Microstructure Physics and Metal Forming. Dr. Roters published more than 30 papers in the field of constitutive modelling and simulation of forming. He is head of the Technical Committee Computersimulation of the Deutsche Gesellschaft fur Materialkunde e.V. (DGM). Professor Long Qing Chen is teaching Materials Science and Engineering at Penn State. He received his B.S. in Ceramics from Zhejiang University in China in 1982, a M.S. in Materials Science and Engineering from State University of New York at Stony Brook in 1985, and a Ph.D. degree in Materials Science and Engineering from MIT in 1990. He worked with Armen G. Khachaturyan as a postdoc at Rutgers University from 1990 to 1992. Professor Chen joined the Department of Materials Science and Engineering at Penn State as an assistant professor in 1992 and was promoted to associate professor in 1998. His main research interests include materials theory and computational materials science. Professor Chen received the Young Investigator Award from the Office of Naval Research (ONR) in 1995, the research creativity award from the National Science Foundation (NSF) in 1999, the Wilson Award for Excellence in Research in the College of Earth and Mineral Sciences in 2000, and the University Faculty Scholar Medal at Penn State in 2003. Dr. Frederic Barlat received a PhD in Mechanics from the Institut National Polytechnique de Grenoble, France, in 1984. The same year, he joined Alcoa Technical Center; Pittsburgh, Pennsylvania, USA, the research facility of Alcoa Inc. (formerly the Aluminum Company of America). Dr. Barlat is currently a technology specialist in their materials science division. He is responsible for conceptualizing, importing and implementing mathematical models that predict the mechanical behavior of materials for long term development applications in the areas of metal plasticity, fracture and material performance. His work is used for the design of alloys and processes in support of Alcoa s major business units, including packaging, automotive and aerospace. Dr. Barlat is also an invited professor at the University of Aveiro's Center for Mechanical Technology and Automation, Portugal, where he directs activities on the fundamentals of plasticity and forming. He has actively participated in the scientific committees of various international conferences, has been a regular reviewer in a number of scientific journals and serves as a member of the Advisory Board of the International Journal of Plasticity. Dr. Barlat is published as an author or co author in approximately 80 papers of peer reviewed scientific journals and has delivered more than 60 technical presentations at conferences worldwide. In 1995, he was the honored recipient of the ASM Henry Marion Howe Medal of the Material Society for the best technical paper published in Metallurgical Transactions A. He holds three US patents with co inventors from Alcoa Inc. and Kobe Steel, Ltd., Japan.

Preface. List of Contributors. I Fundamentals and Basic Methods. 1 Computer Simulation of Diffusion Controlled Phase Transformations (A. Schneider and G. Inden). 1.1 Introduction. 1.2 Numerical Treatment of Diffusion Controlled Transformations. 1.3 Typical Applications. 1.4 Outlook. References. 2 Introduction to the Phase Field Method of Microstructure Evolution (L. Q. Chen). 2.1 Introduction. 2.2 Origin of the Model. 2.3 Theoretical Fundamentals of the Method. 2.4 Advantages and Disadvantages of the Method. 2.5 Typical Fields of Applications and Examples. 2.6 Summary and Opportunities. References. 3 Cellular, Lattice Gas, and Boltzmann Automata (D. Raabe). 3.1 Cellular Automata. 3.2 Cellular Automata for Fluid Dynamics. 3.3 Conclusions and Outlook. References. 4 The Monte Carlo Method (A. D. Rollett and P. Manohar). 4.1 Introduction. 4.2 History of the Monte Carlo Method. 4.3 Description of the Monte Carlo Method for Grain Growth & Recrystallization. 4.4 Nucleation in Recrystallization. 4.5 Initialization of MC Simulations. 4.6 Verification of the Monte Carlo Model. 4.7 Scaling of Simulated Grain Size to Physical Grain Size. 4.8 Recrystallization Kinetics in the Monte Carlo model. 4.9 Results of Simulation of Recrystallization by Monte Carlo Method. 4.10 Summary. References. 5 Crystal Plasticity (P. R. Dawson). 5.1 Introduction. 5.2 Theoretical Background. 5.3 Macroscopic Criteria for Anisotropic Strength. 5.3.1 Generalities. 5.4 Numerical Implementations. 5.5 Applications. 5.6 Summary. References. 6 Yield Surface Plasticity and Anisotropy (F. Barlat, O. Cazacu, M. Zyczkowski, D. Banabic, and J. W. Yoon). 6.1 Introduction. 6.2 Classical Plasticity Theory. 6.3 Material Structure and Plastic Anisotropy. 6.4 Yield Functions for Metals and Alloys. 6.5 Application to Sheet Forming and Formability. 6.6 Conclusions. References. 7 Artificial Neural Networks (E. Broese and H. U. Loffler). 7.1 Introduction. 7.2 Basic Terms. 7.3 Fields of Application. 7.4 Implementation. 7.5 Types of Artificial Neural Networks. 7.6 Kinds of Learning. 7.7 Application Details. 7.8 Future Prospects. References. 8 Multiscale Discrete Dislocation Dynamics Plasticity (H. M. Zbib, M. Hiratani, and M. Shehadeh). 8.1 Introduction. 8.2 Theoretical Fundamentals of the Method. 8.3 Integration of DD and Continuum Plasticity. 8.4 Typical Fields of Applications and Examples. 8.5 Summary and Concluding Remarks. References. 9 Physically Based Models for Industrial Materials: What For? (Y. Brechet). 9.1 Introduction. 9.2 Recent Trends in Modelling Materials Behavior. 9.3 Some Examples of Physically Based Models for Industrial Materials. 9.4 Perspectives. References. II Application to Engineering Microstructures. 10 Modeling of Dendritic Grain Formation During Solidification at the Level of Macro and Microstructures (M. Rappaz, A. Jacot, and Ch. A. Gandin). 10.1 Introduction. 10.2 Pseudo Front Tracking Model. 10.3 Coupling with Thermodynamic Databases. 10.4 Cellular Automaton Finite Element Model. 10.5 Results and Discussion. 10.6 Conclusion. References. 11 Phase Field Method Applied to Strain dominated Microstructure Evolution during Solid State Phase Transformations (L. Q. Chen and S. Y. Hu). 11.1 Introduction. 11.2 Phenomenological Description of Solid State Phase Transformations. 11.3 Phase Field Model of Solid State Phase Transformations. 11.4 Elastic Energy of a Microstructure. 11.5 Bulk Microstructures with Periodic Boundary Conditions. 11.6 A Single Crystal Film with Surface and Substrate Constraint. 11.7 Elastic Coupling of Structural Defects and Phase Transformations. 11.8 Phase Field Model Applied to Solid State Phase Transformations. 11.9 Isostructura lPhase Separation. 11.10 Precipitation of Cubic Intermetallic Precipitates in a Cubic Matrix. 11.11 Structural Transformations Resulting in a Point Group Symmetry Reduction. 11.12 Ferroelectric Phase Transformations. 11.13 Phase Transformation in a Reduced Dimensions: Thin Films and Surfaces. 11.14 Summary. References. 12 Irregular Cellular Automata Modeling of Grain Growth (K. Janssens). 12.1 Introduction. 12.2 Irregular Cellular Automata. 12.3 Irregular Shapeless Cellular Automata for Grain Growth. 12.4 A Qualitative Example: Static Annealing of a Cold Rolled Steel. 12.5 Conclusion. References. 13 Topological Relationships in 2D Trivalent Mosaics and Their Application to Normal Grain Growth (R. Brandt, K. Lucke, G. Abbruzzese, and J. Svoboda). 13.1 Introduction. 13.2 Individual Grains and their Distributions (One Grain Model). 13.3 Topological Relationships of Trivalent Mosaics. 13.4 Cases of Randomness. 13.5 Curvature Driven GG. 13.6 Summarizing Remarks. References. 14 Motion of Multiple Interfaces: Grain Growth and Coarsening (B. Nestler). 14.1 Introduction. 14.2 The Diffuse Interface Model. 14.3 Free Energies. 14.4 Numerical Simulations. 14.5 Outlook. References. 15 Deformation and Recrystallization of Particle containing Aluminum Alloys (B. Radhakrishnan and G. Sarma). 15.1 Background. 15.2 Computational Approach. 15.3 Simulations. 15.4 Results and Discussion. 15.5 Summary. References. 16 Mesoscale Simulation of Grain Growth (D. Kinderlehrer, J. Lee, I. Livshits, and S. Ta'asan). 16.1 Introduction. 16.2 Discretization. 16.3 Numerical Implementation. 16.4 Numerical Results. 16.5 Conclusion. References. 17 Dislocation Dynamics Simulations of Particle Strengthening (V. Mohles). 17.1 Introduction. 17.2 Simulation Method. 17.3 Particle Arrangement. 17.4 Strengthening Mechanisms. 17.5 Summary and Outlook. References. 18 Discrete Dislocation Dynamics Simulation of Thin Film Plasticity (B. von Blanckenhagen and P. Gumbsch) 397 18.1 Thin Film Plasticity. 18.2 Simulation of Dislocations in Thin Films. 18.2.1 Boundary Conditions. 18.3 Thin Film Deformation, Models and Simulation. 18.3.1 Mobility Controlled Deformation. 18.3.2 Source Controlled Deformation. References. 19 Discrete Dislocation Dynamics Simulation of Crack Tip Plasticity (A. Hartmaier and P. Gumbsch). 19.1 Introduction. 19.2 Model. 19.3 Crack Tip Plasticity. 19.4 Scaling Relations. 19.5 Discussion. 19.6 Conclusions. References. 20 Coarse Graining of Dislocation Structure and Dynamics (R. LeSar and J. M. Rickman). 20.1 Introduction. 20.2 Dynamics of Discrete Dislocations. 20.3 Static Coarse Grained Properties. 20.4 Dynamic Coarse Grained Properties. 20.5 Conclusions. References. 21 Statistical Dislocation Modeling (R. Sedlacek). 21.1 Introduction. 21.2 One parameter Models. 21.3 Multi parameter Models. 21.4 Conclusions. References. 22 Taylor Type Homogenization Methods for Texture and Anisotropy (P. Van Houtte, S. Li, and O. Engler). 22.1 Introduction. 22.2 Local Constitutive Laws (Mesoscopic Scale). 22.3 The Taylor Ambiguity. 22.4 Full Constraints (FC) Taylor Theory. 22.5 Classical Relaxed Constraints (RC) Models. 22.6 Multi grain RC Models. 22.7 Validation of the Models. 22.8 Conclusions. References. 23 Self Consistent Homogenization Methods for Texture and Anisotropy (C. N. Tome and R. A. Lebensohn). 23.1 Introduction. 23.2 Viscoplastic Selfconsistent Formalism. 23.3 Implementation of a Texture Development Calculation. 23.4 Applications. 23.5 Further Selfconsistent Models and Applications. References. 24 Phase field Extension of Crystal Plasticity with Application to Hardening Modeling (B. Svendsen). 24.1 Introduction. 24.2 Basic Considerations and Results. 24.3 The Case of Small Deformation. 24.4 Simple Shear of a Crystalline Strip. References. 25 Generalized Continuum Modelling of Single and Polycrystal Plasticity (S. Forest). 25.1 Introduction. 25.2 Generalized Continuum Crystal Plasticity Models. 25.3 From Single to Polycrystals: Homogenization of Generalized Continua. 25.4 Simulations of Size Effects in Crystal Plasticity. 25.5 Conclusion. References. 26 Micro Mechanical Finite Element Models for Crystal Plasticity (S. R. Kalidindi). 26.1 Introduction. 26.2 Theoretical Background. 26.3 Micro Mechanical Finite Element Models. 26.4 Examples. References. 27 A Crystal Plasticity Framework for Deformation Twinning (S. R. Kalidindi). 27.1 Introduction. 27.2 Historical Perspective. 27.3 Incorporation of Deformation Twinning. 27.4 Examples. References. 28 The Texture Component Crystal Plasticity Finite Element Method (F. Roters). 28.1 Introduction. 28.2 The Texture Component Method. 28.3 The Crystal Plasticity Model. 28.4 Application of the TCCP FEM to Forming Simulation. 28.5 Outlook. References. 29 Microstructural Modeling of Multifunctional Material Properties: The OOF Project (R. E. Garcia, A. C. E. Reid, S. A. Langer, and W. C. Carter). 29.1 Introduction. 29.2 Program Overview. 29.3 Modeling of Piezoelectric Microstructures. 29.4 Modeling of Electrochemical Solids: Rechargeable Lithium Ion Batteries. 29.5 The OOFTWO Project: A Preview. References. 30 Micromechanical Simulation of Composites (S. Schmauder). 30.1 Introduction. 30.2 Matricity. 30.3 Results and Discussion. 30.4 Conclusion. References. 31 Creep Simulation (W. Blum). 31.1 Introduction. 31.2 Empirical Relations. 31.3 Basic Dislocation Processes. 31.4 Models. 31.5 Concluding Remarks. References. 32 Computational Fracture Mechanics (W. Brocks). 32.1 Introductory Remarks on Inelastic Material Behaviour. 32.2 FE Meshes for Structures with Crack Like Defects. 32.3 The J Integral as Characteristic Parameter in Elasto Plastic Fracture Mechanics. 32.4 The Cohesive Model. 32.5 Summary. References. 33 Rheology of Concentrated Suspensions: A Lattice Model (Y. Brechet, M. Perez, Z. Neda, J. C. Barbe, and L. Salvo). 33.1 Introduction. 33.2 Behaviour of Suspensions: The Generation of Clusters. 33.3 Conclusions. References. III Application to Engineering Materials Processes. 34 Solidification Processes: From Dendrites to Design (J. A. Dantzig). 34.1 Introduction. 34.2 Dendritic Microstructures. 34.3 Inverse Problems and Optimal Design. 34.4 Conclusion. References. 35 Simulation in Powder Technology (H. Riedel and T. Kraft). 35.1 Introduction. 35.2 Powder Production. 35.3 Die Filling. 35.4 Powder Compaction. 35.5 Sintering. 35.6 Sizing and Post Sintering Mechanical Densification. 35.7 Fatigue. 35.8 Conclusions. References. 36 Integration of Physically Based Materials Concepts (M. Crumbach, M. Goerdeler, M. Schneider, G. Gottstein, L. Neumann, H. Aretz, R. Kopp, B. Pustal, and A. Ludwig). 36.1 Through process Modeling of Aluminum Alloy AA2024 from Solidification through Homogenization and Hot Rolling. 36.2 Through process Texture Modeling of Aluminum Alloy AA5182 during Industrial Multistep hot Rolling, Cold Rolling, and Annealing. 36.3 Through thickness Texture Evolution during Hot Rolling of an IF Steel. 36.4 Conclusions. References. 37 Integrated Through Process Modelling, by the Example of Al Rolling (K. F. Karhausen). 37.1 Introduction. 37.2 Features of the Al Production Chain for Rolled Products. 37.3 TP Modelling of the Al Process Chain for Rolled Products. 37.4 Application of Through Process Modelling. 37.5 Conclusions. References. 38 Property Control in Production of Aluminum Sheet by Use of Simulation (J. Hirsch, K. F. Karhausen, and O. Engler). 38.1 Introduction. 38.2 Optimization Strategies in Sheet Processing and Material Quality. 38.3 Processing and Microstructure Features of Aluminum Sheet. 38.4 Thermomechanical Simulation of Rolling Processes. 38.5 Microstructure Evolution During hot Rolling. 38.6 Material Properties of Industrially Processed Aluminum Sheet. 38.7 Simulation of Anisotropic Sheet Properties. 38.8 Formability of Aluminum Sheets. 38.9 Summary and Outlook. References. 39 Forging (Y. Chastel and R. Loge). 39.1 Introduction. 39.2 Case I: Microstructure Evolution During Complex Hot Forging Sequences. 39.3 Case II: Warm Forming of Two Phase Steels. 39.4 Case III: Texture Evolution in an Hexagonal Alloy. 39.5 Conclusions. References. 40 Numerical Simulation of Solidification Structures During Fusion Welding (V. Pavlyk and U. Dilthey). 40.1 Introduction. 40.2 Modell of Dendrite Growth under Constrained Solidification Conditions. 40.3 Verification of the CA FDM Solidification Model. 40.4 Model Application under Welding Conditions. 40.5 Conclusions. References. 41 Forming Analysis and Design for Hydroforming (K. Chung). 41.1 Introduction. 41.2 Ideal Forming Design Theory for Tube Hydroforming. 41.3 Strain Rate Potential: Srp98. 41.4 Preform Design for Hydroforming Parts. 41.5 Summary. References. 42 Sheet Springback (R. H. Wagoner). 42.1 Introduction. 42.2 Review of Simulation Literature. 42.3 Review of the Experimental Literature. 42.4 Draw Bend Springback. 42.5 Conclusions. References. 43 The ESI Wilkins Kamoulakos (EWK) Rupture Model (A. Kamoulakos). 43.1 Background. 43.2 The EWK Fracture Model. 43.3 Academic Validation. 43.4 Semi Industrial Validation. 43.5 Conclusions. References. 44 Damage Percolation Modeling in Aluminum Alloy Sheet (M. J. Worswick, Z. T. Chen, A. K. Pilkey, and D. Lloyd). 44.1 Introduction. 44.2 Experiment. 44.3 Material Characterization of Second Phase Particle Fields. 44.4 GTN based FE Model. 44.5 Coupled damage percolation model. 44.6 Results. 44.7 Discussion. References. 45 Structure Damage Simulation (D. Steglich). 45.1 Introduction. 45.2 Plastic Potentials and Porosity. 45.3 Model Parameter Identification. 45.4 Strain Softening, Damage and Lengthscale. 45.5 Hints for Application. References. 46 Microstructure Modeling using Artificial Neural Networks (H. U. Loffler). 46.1 Introduction. 46.2 Artificial Neural Networks in Process Simulation. 46.3 Joint Microstructure Model and Neural Network System. 46.4 Conclusions. References. Index.