{"product_id":"integrated-computational-materials-engineering-icme-for-metals-9781119018360","title":"Integrated Computational Materials Engineering","description":"\u003cb\u003eBook Synopsis\u003c\/b\u003e\u003cbr\u003e\u003cp\u003e\u003cb\u003eFocuses entirely on demystifying the field and subject of ICME and provides step-by-step guidance on its industrial application via case studies\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003eThis highly-anticipated follow-up to Mark F. Horstemeyer's pedagogical book on Integrated Computational Materials Engineering (ICME) concepts includes engineering practice case studies related to the analysis, design, and use of structural metal alloys. A welcome supplement to the first bookwhich includes the theory and methods required for teaching the subject in the classroom\u003ci\u003eIntegrated Computational Materials Engineering (ICME) For Metals: Concepts and Case Studies\u003c\/i\u003e focuses on engineering applications that have occurred in industries demonstrating the ICME methodologies, and aims to catalyze industrial diffusion of ICME technologies throughout the world.\u003c\/p\u003e \u003cp\u003eThe recent confluence of smaller desktop computers with enhanced computing power coupled with the emergence of physically-based material models has created the \u003cbr\u003e\u003cbr\u003e\u003cb\u003eTable of Contents\u003c\/b\u003e\u003cbr\u003e\u003c\/p\u003e\u003cp\u003eList of Contributors xix\u003c\/p\u003e \u003cp\u003eForeword xxvii\u003c\/p\u003e \u003cp\u003ePreface xxix\u003c\/p\u003e \u003cp\u003e\u003cb\u003e1 Definition of ICME 1\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eMark F. Horstemeyer and S. S. Sahay\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e1.1 What ICME Is NOT 1\u003c\/p\u003e \u003cp\u003e1.1.1 Adding Defects into a MechanicalTheory 1\u003c\/p\u003e \u003cp\u003e1.1.2 Adding Microstructures to Finite Element Analysis (FEA) 2\u003c\/p\u003e \u003cp\u003e1.1.3 Comparing Modeling Results to Structure–Property Experimental Results 2\u003c\/p\u003e \u003cp\u003e1.1.4 Computational Materials 2\u003c\/p\u003e \u003cp\u003e1.1.5 Design Materials for Manufacturing (Process–Structure–Property Relationships) 3\u003c\/p\u003e \u003cp\u003e1.1.6 Simulation through the Process Chain 3\u003c\/p\u003e \u003cp\u003e1.2 What ICME Is 4\u003c\/p\u003e \u003cp\u003e1.2.1 Background 4\u003c\/p\u003e \u003cp\u003e1.2.2 ICME Definition 5\u003c\/p\u003e \u003cp\u003e1.2.3 Uncertainty 8\u003c\/p\u003e \u003cp\u003e1.2.4 ICME Cyberinfrastructure 9\u003c\/p\u003e \u003cp\u003e1.3 Industrial Perspective 10\u003c\/p\u003e \u003cp\u003e1.4 Summary 15\u003c\/p\u003e \u003cp\u003eReferences 15\u003c\/p\u003e \u003cp\u003e\u003cb\u003eSection I Body-Centered Cubic Materials 19\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e2 From Electrons to Atoms: Designing an Interatomic Potential for Fe–C Alloys 21\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eLaalitha S. I. Liyanage, Seong-Gon Kim, Jeff Houze, Sungho Kim, Mark A. Tschopp, M. I. Baskes, and Mark\u003c\/i\u003e \u003ci\u003eF. Horstemeyer\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e2.1 Introduction 21\u003c\/p\u003e \u003cp\u003e2.2 Methods 23\u003c\/p\u003e \u003cp\u003e2.2.1 MEAM Calculations 24\u003c\/p\u003e \u003cp\u003e2.2.2 DFT Calculations 24\u003c\/p\u003e \u003cp\u003e2.3 Single-Element Potentials 25\u003c\/p\u003e \u003cp\u003e2.3.1 Energy versus Volume Curves 25\u003c\/p\u003e \u003cp\u003e2.3.1.1 Single-Element Material Properties 29\u003c\/p\u003e \u003cp\u003e2.4 Construction of Fe–C Alloy Potential 29\u003c\/p\u003e \u003cp\u003e2.5 Structural and Elastic Properties of Cementite 35\u003c\/p\u003e \u003cp\u003e2.5.1 Single-Crystal Elastic Properties 36\u003c\/p\u003e \u003cp\u003e2.5.2 Polycrystalline Elastic Properties 37\u003c\/p\u003e \u003cp\u003e2.5.3 Surface Energies 37\u003c\/p\u003e \u003cp\u003e2.5.4 Interstitial Energies 38\u003c\/p\u003e \u003cp\u003e2.6 Properties of Hypothetical Crystal Structures 38\u003c\/p\u003e \u003cp\u003e2.6.1 Energy versus Volume Curves for B1 and L12 Structures 38\u003c\/p\u003e \u003cp\u003e2.6.2 Elastic Constants for B1 and L12 Structures 40\u003c\/p\u003e \u003cp\u003e2.7 Thermal Properties of Cementite 40\u003c\/p\u003e \u003cp\u003e2.7.1 Thermal Stability of Cementite 40\u003c\/p\u003e \u003cp\u003e2.7.2 Melting Temperature Simulation 40\u003c\/p\u003e \u003cp\u003e2.7.2.1 Preparation of Two-Phase Simulation Box 41\u003c\/p\u003e \u003cp\u003e2.7.2.2 Two-Phase Simulation 41\u003c\/p\u003e \u003cp\u003e2.8 Summary and Conclusions 44\u003c\/p\u003e \u003cp\u003eAcknowledgments 45\u003c\/p\u003e \u003cp\u003eReferences 45\u003c\/p\u003e \u003cp\u003e\u003cb\u003e3 Phase-Field Crystal Modeling: Integrating Density Functional Theory, Molecular Dynamics, and Phase-FieldModeling 49\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eMohsen Asle Zaeem and Ebrahim Asadi\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e3.1 Introduction to Phase-Field and Phase-Field Crystal Modeling 49\u003c\/p\u003e \u003cp\u003e3.2 Governing Equations of Phase-Field Crystal (PFC) Models Derived from Density FunctionalTheory (DFT) 53\u003c\/p\u003e \u003cp\u003e3.2.1 One-Mode PFC model 53\u003c\/p\u003e \u003cp\u003e3.2.2 Two-Mode PFC Model 55\u003c\/p\u003e \u003cp\u003e3.3 PFC Model Parameters by Molecular Dynamics Simulations 57\u003c\/p\u003e \u003cp\u003e3.4 Case Study: Solid–Liquid Interface Properties of Fe 59\u003c\/p\u003e \u003cp\u003e3.5 Case Study: Grain Boundary Free Energy of Fe at Its Melting Point 63\u003c\/p\u003e \u003cp\u003e3.6 Summary and Future Directions 65\u003c\/p\u003e \u003cp\u003eReferences 66\u003c\/p\u003e \u003cp\u003e\u003cb\u003e4 Simulating Dislocation Plasticity in BCCMetals by Integrating Fundamental Concepts with Macroscale Models 71\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eHojun Lim, Corbett C. Battaile, and Christopher R.Weinberger\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e4.1 Introduction 71\u003c\/p\u003e \u003cp\u003e4.2 Existing BCC Models 73\u003c\/p\u003e \u003cp\u003e4.3 Crystal Plasticity Finite Element Model 85\u003c\/p\u003e \u003cp\u003e4.4 Continuum-Scale Model 90\u003c\/p\u003e \u003cp\u003e4.5 Engineering Scale Applications 92\u003c\/p\u003e \u003cp\u003e4.6 Summary 99\u003c\/p\u003e \u003cp\u003eReferences 101\u003c\/p\u003e \u003cp\u003e\u003cb\u003e5 Heat Treatment and Fatigue of a Carburized and Quench Hardened Steel Part 107\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eZhichao (Charlie)Li and B. Lynn Ferguson\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e5.1 Introduction 107\u003c\/p\u003e \u003cp\u003e5.2 Modeling Phase Transformations and Mechanics of Steel Heat Treatment 108\u003c\/p\u003e \u003cp\u003e5.3 Data Required for Modeling Quench Hardening Process 112\u003c\/p\u003e \u003cp\u003e5.3.1 Dilatometry Data 113\u003c\/p\u003e \u003cp\u003e5.3.2 Mechanical Property Data 114\u003c\/p\u003e \u003cp\u003e5.3.3 Thermal Property Data 114\u003c\/p\u003e \u003cp\u003e5.3.4 Process Data 114\u003c\/p\u003e \u003cp\u003e5.3.5 Furnace Heating 115\u003c\/p\u003e \u003cp\u003e5.3.6 Gas Carburization 116\u003c\/p\u003e \u003cp\u003e5.3.7 Immersion Quenching 116\u003c\/p\u003e \u003cp\u003e5.4 Heat Treatment Simulation of a Gear 118\u003c\/p\u003e \u003cp\u003e5.4.1 Description of Gear Geometry, FEA Model, and Problem Statement 119\u003c\/p\u003e \u003cp\u003e5.4.2 Carburization and Air Cooling Modeling 120\u003c\/p\u003e \u003cp\u003e5.4.3 Quench Hardening Process Modeling 122\u003c\/p\u003e \u003cp\u003e5.4.4 Comparison of Model and Experimental Results 128\u003c\/p\u003e \u003cp\u003e5.4.5 Tooth Bending Fatigue Data and LoadingModel 129\u003c\/p\u003e \u003cp\u003e5.5 Summary 132\u003c\/p\u003e \u003cp\u003eReferences 134\u003c\/p\u003e \u003cp\u003e\u003cb\u003e6 Steel Powder Metal Modeling 137\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eY. Hammi, T. Stone, H. Doude, L. Arias Tucker, P. G. Allison, and Mark F. Horstemeyer\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e6.1 Introduction 137\u003c\/p\u003e \u003cp\u003e6.2 Material: Steel Alloy 137\u003c\/p\u003e \u003cp\u003e6.3 ICME Modeling Methodology 139\u003c\/p\u003e \u003cp\u003e6.3.1 Compaction 139\u003c\/p\u003e \u003cp\u003e6.3.1.1 Macroscale Compaction Model 139\u003c\/p\u003e \u003cp\u003e6.3.1.2 CompactionModel Calibration 146\u003c\/p\u003e \u003cp\u003e6.3.1.3 Validation 146\u003c\/p\u003e \u003cp\u003e6.3.1.4 CompactionModel Sensitivity and Uncertainty Analysis 148\u003c\/p\u003e \u003cp\u003e6.3.2 Sintering 151\u003c\/p\u003e \u003cp\u003e6.3.2.1 Atomistic 152\u003c\/p\u003e \u003cp\u003e6.3.2.2 Theory and Simulations 152\u003c\/p\u003e \u003cp\u003e6.3.2.3 Sintering Structure–Property Relations 155\u003c\/p\u003e \u003cp\u003e6.3.2.4 Sintering ConstitutiveModeling 160\u003c\/p\u003e \u003cp\u003e6.3.2.5 SinteringModel Implementation and Calibration 163\u003c\/p\u003e \u003cp\u003e6.3.2.6 Sintering Validation for an Automotive Main Bearing Cap 165\u003c\/p\u003e \u003cp\u003e6.3.3 Performance\/Durability 165\u003c\/p\u003e \u003cp\u003e6.3.3.1 Monotonic Conditions 167\u003c\/p\u003e \u003cp\u003e6.3.3.2 Plasticity-Damage Structure–Property Relations 167\u003c\/p\u003e \u003cp\u003e6.3.3.3 Plasticity-DamageModel and Calibration 168\u003c\/p\u003e \u003cp\u003e6.3.3.4 Validation and Uncertainty 173\u003c\/p\u003e \u003cp\u003e6.3.3.5 Main Bearing Cap 174\u003c\/p\u003e \u003cp\u003e6.3.3.6 Fatigue 176\u003c\/p\u003e \u003cp\u003e6.3.4 Optimization 188\u003c\/p\u003e \u003cp\u003e6.3.4.1 Design of Experiments (DOE) 189\u003c\/p\u003e \u003cp\u003e6.3.4.2 Results and Discussion 191\u003c\/p\u003e \u003cp\u003e6.4 Summary 193\u003c\/p\u003e \u003cp\u003eReferences 194\u003c\/p\u003e \u003cp\u003e\u003cb\u003e7 Microstructure-Sensitive, History-Dependent Internal State Variable Plasticity-Damage Model for a\u003c\/b\u003e \u003cb\u003eSequential Tubing Process 199\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eH. E. Cho, Y. Hammi, D. K. Francis, T. Stone, Y. Mao, K. Sullivan, J.Wilbanks, R. Zelinka, and Mark F.\u003c\/i\u003e \u003ci\u003eHorstemeyer\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e7.1 Introduction 199\u003c\/p\u003e \u003cp\u003e7.2 Internal State Variable (ISV) Plasticity-DamageModel 202\u003c\/p\u003e \u003cp\u003e7.2.1 History Effects 202\u003c\/p\u003e \u003cp\u003e7.2.2 Constitutive Equations 202\u003c\/p\u003e \u003cp\u003e7.3 Simulation Setups 207\u003c\/p\u003e \u003cp\u003e7.4 Results 209\u003c\/p\u003e \u003cp\u003e7.4.1 ISV Plasticity-DamageModel Calibration and Validation 209\u003c\/p\u003e \u003cp\u003e7.4.2 Simulations of the Forming Process (Step 1) 210\u003c\/p\u003e \u003cp\u003e7.4.3 Simulations of Sizing Process (Step 3) 213\u003c\/p\u003e \u003cp\u003e7.4.4 Simulations of First Annealing Process (Step 4) 217\u003c\/p\u003e \u003cp\u003e7.4.5 Simulations of Drawing Processes (Steps 5 and 6) 225\u003c\/p\u003e \u003cp\u003e7.4.6 Simulations of Second Annealing Process (Step 7) 230\u003c\/p\u003e \u003cp\u003e7.5 Conclusions 232\u003c\/p\u003e \u003cp\u003eReferences 233\u003c\/p\u003e \u003cp\u003eSection II Hexagonal Close Packed (HCP) Materials 235\u003c\/p\u003e \u003cp\u003e\u003cb\u003e8 Electrons to Phases of Magnesium 237\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eBi-Cheng Zhou,William YiWang, Zi-Kui Liu, and Raymundo Arroyave\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e8.1 Introduction 237\u003c\/p\u003e \u003cp\u003e8.2 Criteria for the Design of Advanced Mg Alloys 238\u003c\/p\u003e \u003cp\u003e8.3 Fundamentals of the ICME Approach Designing the Advanced Mg Alloys 238\u003c\/p\u003e \u003cp\u003e8.3.1 Roadmap of ICME Approach 238\u003c\/p\u003e \u003cp\u003e8.3.2 Fundamentals of Computational Thermodynamics 239\u003c\/p\u003e \u003cp\u003e8.3.3 Electronic Structure Calculations of Materials Properties 241\u003c\/p\u003e \u003cp\u003e8.3.3.1 First-Principles Calculations for Finite Temperatures 242\u003c\/p\u003e \u003cp\u003e8.3.3.2 First-Principles Calculations of Solid Solution Phase 244\u003c\/p\u003e \u003cp\u003e8.3.3.3 First-Principles Calculations of Interfacial (Cohesive) Energy 245\u003c\/p\u003e \u003cp\u003e8.3.3.4 Equation of States (EOSs) and Elastic Moduli 245\u003c\/p\u003e \u003cp\u003e8.3.3.5 Deformation Electron Density 246\u003c\/p\u003e \u003cp\u003e8.3.3.6 Diffusion Coefficient 246\u003c\/p\u003e \u003cp\u003e8.4 Data-DrivenMg Alloy Design – Application of ICME Approach 248\u003c\/p\u003e \u003cp\u003e8.4.1 Electronic Structure 248\u003c\/p\u003e \u003cp\u003e8.4.2 Thermodynamic Properties 253\u003c\/p\u003e \u003cp\u003e8.4.3 Phase Stability and Phase Diagrams 253\u003c\/p\u003e \u003cp\u003e8.4.3.1 Database Development 253\u003c\/p\u003e \u003cp\u003e8.4.3.2 Application of CALPHAD in Mg Alloy Design 255\u003c\/p\u003e \u003cp\u003e8.4.4 Kinetic Properties 260\u003c\/p\u003e \u003cp\u003e8.4.5 Mechanical Properties 262\u003c\/p\u003e \u003cp\u003e8.4.5.1 Elastic Constants 262\u003c\/p\u003e \u003cp\u003e8.4.5.2 Stacking Fault Energy and Ideal Strength Impacted by Alloying Elements 265\u003c\/p\u003e \u003cp\u003e8.4.5.3 Prismatic and Pyramidal Slips Activated by Lattice Distortion 270\u003c\/p\u003e \u003cp\u003e8.5 Outlook\/Future Trends 272\u003c\/p\u003e \u003cp\u003eAcknowledgments 272\u003c\/p\u003e \u003cp\u003eReferences 273\u003c\/p\u003e \u003cp\u003e\u003cb\u003e9 Multiscale Statistical Study of Twinning in HCP Metals 283\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eC.N. Tomé, I.J. Beyerlein, R.J. McCabe, and J.Wang\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e9.1 Introduction 283\u003c\/p\u003e \u003cp\u003e9.2 Crystal Plasticity Modeling of Slip and Twinning 286\u003c\/p\u003e \u003cp\u003e9.2.1 Crystal Plasticity Models 288\u003c\/p\u003e \u003cp\u003e9.2.2 Incorporating Twinning Into Crystal Plasticity Formulations 290\u003c\/p\u003e \u003cp\u003e9.2.3 Incorporating Hardening into Crystal Plasticity Formulations 294\u003c\/p\u003e \u003cp\u003e9.3 Introducing Lower Length Scale Statistics in Twin Modeling 300\u003c\/p\u003e \u003cp\u003e9.3.1 The Atomic Scale 301\u003c\/p\u003e \u003cp\u003e9.3.2 Mesoscale Statistical Characterization of Twinning 302\u003c\/p\u003e \u003cp\u003e9.3.3 Mesoscale StatisticalModeling of Twinning 305\u003c\/p\u003e \u003cp\u003e9.3.3.1 Stochastic Model for Twinning 306\u003c\/p\u003e \u003cp\u003e9.3.3.2 Stress Associated with Twin Nucleation 308\u003c\/p\u003e \u003cp\u003e9.3.3.3 Stress Associated with Twin Growth 311\u003c\/p\u003e \u003cp\u003e9.4 Model Implementation 312\u003c\/p\u003e \u003cp\u003e9.4.1 Comparison with Bulk Measurements 314\u003c\/p\u003e \u003cp\u003e9.4.2 Comparison with Statistical Data from EBSD 318\u003c\/p\u003e \u003cp\u003e9.5 The Continuum Scale 322\u003c\/p\u003e \u003cp\u003e9.5.1 Bending Simulations of Zr Bars 324\u003c\/p\u003e \u003cp\u003e9.6 Summary 330\u003c\/p\u003e \u003cp\u003eAcknowledgment 331\u003c\/p\u003e \u003cp\u003eReferences 331\u003c\/p\u003e \u003cp\u003e\u003cb\u003e10 Cast Magnesium Alloy Corvette Engine Cradle 337\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eHaley Doude, David Oglesby, Philipp M. Gullett, Haitham El Kadiri, Bohumir Jelinek,Michael I. Baskes,\u003c\/i\u003e \u003ci\u003eAndrew Oppedal, Youssef Hammi, and Mark F. Horstemeyer\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e10.1 Introduction 337\u003c\/p\u003e \u003cp\u003e10.2 Modeling Philosophy 338\u003c\/p\u003e \u003cp\u003e10.3 Multiscale Continuum Microstructure-Property Internal State Variable (ISV) Model 340\u003c\/p\u003e \u003cp\u003e10.4 Electronic Structures 340\u003c\/p\u003e \u003cp\u003e10.5 Atomistic Simulations for Magnesium Using the Modified Embedded Atom Method (MEAM) Potential 341\u003c\/p\u003e \u003cp\u003e10.5.1 MEAM Calibration for Magnesium 342\u003c\/p\u003e \u003cp\u003e10.5.2 MEAM Validation for Magnesium 342\u003c\/p\u003e \u003cp\u003e10.5.3 Atomistic Simulations of Mg–Al in Monotonic Loadings 343\u003c\/p\u003e \u003cp\u003e10.6 Mesomechanics: Void Growth and Coalescence 347\u003c\/p\u003e \u003cp\u003e10.6.1 Mesomechanical Simulation MaterialModel for Cylindrical and Spherical Voids 350\u003c\/p\u003e \u003cp\u003e10.6.2 Mesomechanical Finite Element Cylindrical and Spherical Voids Results 350\u003c\/p\u003e \u003cp\u003e10.6.3 Discussion of Cylindrical and Spherical Voids 351\u003c\/p\u003e \u003cp\u003e10.7 Macroscale Modeling and Experiments 353\u003c\/p\u003e \u003cp\u003e10.7.1 Plasticity-Damage Internal State Variable (ISV) Model 353\u003c\/p\u003e \u003cp\u003e10.7.2 Macroscale Plasticity-Damage Internal State Variable (ISV) Model Calibration 356\u003c\/p\u003e \u003cp\u003e10.7.3 Macroscale Microstructure-Property ISV Model Validation Experiments on AM60B: Notch Specimens 363\u003c\/p\u003e \u003cp\u003e10.7.3.1 Finite Element Setup 365\u003c\/p\u003e \u003cp\u003e10.7.3.2 ISV Model Validation Simulations with Notch Test Data 365\u003c\/p\u003e \u003cp\u003e10.8 Structural-Scale Corvette Engine Cradle Analysis 366\u003c\/p\u003e \u003cp\u003e10.8.1 Cradle Finite Element Model 366\u003c\/p\u003e \u003cp\u003e10.8.2 Cradle Porosity Distribution Mapping 367\u003c\/p\u003e \u003cp\u003e10.8.3 Structural-Scale Modeling Results 369\u003c\/p\u003e \u003cp\u003e10.8.4 Corvette Engine Cradle Experiments 370\u003c\/p\u003e \u003cp\u003e10.9 Summary 372\u003c\/p\u003e \u003cp\u003eReferences 373\u003c\/p\u003e \u003cp\u003e\u003cb\u003e11 Using an Internal State Variable (ISV)–Multistage Fatigue (MSF) Sequential Analysis for the Design of a Cast AZ91 Magnesium Alloy Front-End Automotive Component 377\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eMarco Lugo,WilburnWhittington, Youssef Hammi, Clémence Bouvard, Bin Li, David K. Francis, Paul\u003c\/i\u003e \u003ci\u003eT.Wang, and Mark F. Horstemeyer\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e11.1 Introduction 377\u003c\/p\u003e \u003cp\u003e11.2 Integrated Computational Materials Engineering and Design 379\u003c\/p\u003e \u003cp\u003e11.2.1 Processing–Structure–Property Relationships and Design 380\u003c\/p\u003e \u003cp\u003e11.2.2 Integrated Computational Materials Engineering (ICME) and MultiscaleModeling 382\u003c\/p\u003e \u003cp\u003e11.2.3 Overview of the Internal State Variable (ISV)–Multistage Fatigue (MSF) 383\u003c\/p\u003e \u003cp\u003e11.3 Mechanical and Microstructure Analysis of a Cast AZ91 Mg Alloy Shock Tower 385\u003c\/p\u003e \u003cp\u003e11.3.1 Shock Tower Microstructure Characterization 386\u003c\/p\u003e \u003cp\u003e11.3.2 Shock Tower Monotonic Mechanical Behavior 387\u003c\/p\u003e \u003cp\u003e11.3.3 Fatigue Behavior of an AZ91 Mg Alloy 389\u003c\/p\u003e \u003cp\u003e11.3.3.1 Strain-life Fatigue Behavior for an AZ91 Mg Alloy 389\u003c\/p\u003e \u003cp\u003e11.3.3.2 Fractographic Analysis 391\u003c\/p\u003e \u003cp\u003e11.4 A Microstructure-Sensitive Internal State Variable (ISV) Plasticity-DamageModel 391\u003c\/p\u003e \u003cp\u003e11.5 Microstructure-SensitiveMultistage Fatigue (MSF) Model for an AZ91 Mg Alloy 393\u003c\/p\u003e \u003cp\u003e11.5.1 The Multistage Fatigue (MSF) Model 394\u003c\/p\u003e \u003cp\u003e11.5.1.1 Incubation Regime 394\u003c\/p\u003e \u003cp\u003e11.5.1.2 Microstructurally Small Crack (MSC) Growth Regime 395\u003c\/p\u003e \u003cp\u003e11.5.2 Calibration of the MSF Model for the AZ91 Alloy 396\u003c\/p\u003e \u003cp\u003e11.6 Internal State Variable (ISV)–Multistage Fatigue (MSF) Model Finite Element Simulations 398\u003c\/p\u003e \u003cp\u003e11.6.1 Finite ElementModel 398\u003c\/p\u003e \u003cp\u003e11.6.2 Shock Tower Distribution Mapping of Microstructural Properties 399\u003c\/p\u003e \u003cp\u003e11.6.3 Finite Element Simulations 401\u003c\/p\u003e \u003cp\u003e11.6.3.1 Case 1 Homogeneous Material State Calculation (FEA #1) 401\u003c\/p\u003e \u003cp\u003e11.6.3.2 Case 4 Heterogeneous Porosity Calculation (FEA #5) 401\u003c\/p\u003e \u003cp\u003e11.6.3.3 Case 3 Heterogeneous Pore Size Calculation (FEA #4) 401\u003c\/p\u003e \u003cp\u003e11.6.3.4 Case 2 Heterogeneous Material State Calculation (FEA #2) 402\u003c\/p\u003e \u003cp\u003e11.6.4 Fatigue Tests and Finite Element Results 402\u003c\/p\u003e \u003cp\u003e11.7 Summary 406\u003c\/p\u003e \u003cp\u003eReferences 407\u003c\/p\u003e \u003cp\u003e\u003cb\u003eSection III Face-Centered Cubic (FCC) Materials 411\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e12 Electronic Structures and Materials Properties Calculations of Ni and Ni-Based Superalloys 413\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eChelsey Z. Hargather, ShunLi Shang, and Zi-Kui Liu\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e12.1 Introduction 413\u003c\/p\u003e \u003cp\u003e12.2 Designing the Next Generation of Ni-Base Superalloys Using the ICME Approach 414\u003c\/p\u003e \u003cp\u003e12.3 Density FunctionalTheory as the Basis for an ICME Approach to Ni-Base Superalloy Development 416\u003c\/p\u003e \u003cp\u003e12.3.1 Fundamental Concepts of Density FunctionalTheory 416\u003c\/p\u003e \u003cp\u003e12.3.2 Fundamentals ofThermodynamic Modeling (the CALPHAD Approach) 419\u003c\/p\u003e \u003cp\u003e12.4 Theoretical Background and Computational Procedure 421\u003c\/p\u003e \u003cp\u003e12.4.1 First-Principles Calculation of Elastic Constants 421\u003c\/p\u003e \u003cp\u003e12.4.2 First-Principles Calculations of Stacking Fault Energy 422\u003c\/p\u003e \u003cp\u003e12.4.3 First-Principles Calculations of Dilute Impurity Diffusion Coefficients 423\u003c\/p\u003e \u003cp\u003e12.4.4 Finite-Temperature First-Principles Calculations 426\u003c\/p\u003e \u003cp\u003e12.4.5 Computational Details as Implemented in VASP 427\u003c\/p\u003e \u003cp\u003e12.5 Ni-Base Superalloy Design using the ICME Approach 427\u003c\/p\u003e \u003cp\u003e12.5.1 Finite Temperature Thermodynamics 427\u003c\/p\u003e \u003cp\u003e12.5.1.1 Application to CALPHAD Modeling 428\u003c\/p\u003e \u003cp\u003e12.5.2 Mechanical Properties 430\u003c\/p\u003e \u003cp\u003e12.5.2.1 Elastic Constants Calculations 430\u003c\/p\u003e \u003cp\u003e12.5.2.2 Stacking Fault Energy Calculations 431\u003c\/p\u003e \u003cp\u003e12.5.3 Diffusion Coefficients 433\u003c\/p\u003e \u003cp\u003e12.5.4 Designing Ni-Base Superalloy Systems Using the ICME Approach 434\u003c\/p\u003e \u003cp\u003e12.5.4.1 CALPHAD Modeling used for Ni-Base Superalloy Design 434\u003c\/p\u003e \u003cp\u003e12.5.4.2 Using a Mechanistic Model to Predict a Relative Creep Rates in Ni-X Alloys 438\u003c\/p\u003e \u003cp\u003e12.6 Conclusions and Future Directions 440\u003c\/p\u003e \u003cp\u003eAcknowledgments 441\u003c\/p\u003e \u003cp\u003eReferences 441\u003c\/p\u003e \u003cp\u003e\u003cb\u003e13 Nickel Powder Metal Modeling Illustrating Atomistic-Continuum Friction Laws 447\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eT. Stone and Y. Hammi\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e13.1 Introduction 447\u003c\/p\u003e \u003cp\u003e13.2 ICME Modeling Methodology 447\u003c\/p\u003e \u003cp\u003e13.2.1 Compaction 447\u003c\/p\u003e \u003cp\u003e13.2.2 Macroscale Plasticity Model for PowderMetals 448\u003c\/p\u003e \u003cp\u003e13.3 Atomistic Studies 452\u003c\/p\u003e \u003cp\u003e13.3.1 SimulationMethod and Setup 452\u003c\/p\u003e \u003cp\u003e13.3.2 Simulation Results and Discussion 455\u003c\/p\u003e \u003cp\u003e13.4 Summary 461\u003c\/p\u003e \u003cp\u003eReferences 462\u003c\/p\u003e \u003cp\u003e\u003cb\u003e14 Multiscale Modeling of Pure Nickel 465\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eS.A. Brauer, I. Aslam, A. Bowman, B. Huddleston, J. Hughes, D. Johnson,W.B. Lawrimore II, L.A.\u003c\/i\u003e \u003ci\u003ePeterson,W. Shelton, and Mark F. Horstemeyer\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e14.1 Introduction 465\u003c\/p\u003e \u003cp\u003e14.2 Bridge 1: Electronics to Atomistics and Bridge 4: Electronics to the Continuum 468\u003c\/p\u003e \u003cp\u003e14.2.1 Electronics Principles Calibration Using Density FunctionalTheory (DFT) 470\u003c\/p\u003e \u003cp\u003e14.2.2 Density FunctionalTheory Background 470\u003c\/p\u003e \u003cp\u003e14.2.3 Upscaling Information from DFT 472\u003c\/p\u003e \u003cp\u003e14.2.3.1 Energy–Volume 473\u003c\/p\u003e \u003cp\u003e14.2.3.2 Elastic Moduli 473\u003c\/p\u003e \u003cp\u003e14.2.3.3 Generalized Stacking Fault Energy (GSFE) 473\u003c\/p\u003e \u003cp\u003e14.2.3.4 Vacancy Formation Energy 474\u003c\/p\u003e \u003cp\u003e14.2.3.5 Surface Formation Energy 474\u003c\/p\u003e \u003cp\u003e14.2.4 MEAM Background and Theory 474\u003c\/p\u003e \u003cp\u003e14.2.5 Validation of Atomistic Results Using the MEAM Potential 476\u003c\/p\u003e \u003cp\u003e14.3 Bridge 2: Atomistics to Dislocation Dynamics and Bridge 5: Atomistics to the Continuum 478\u003c\/p\u003e \u003cp\u003e14.3.1 Upscaling MEAM\/LAMMPS to Determine the Dislocation Mobility 480\u003c\/p\u003e \u003cp\u003e14.3.2 MEAM\/LAMMPS Validation and Uncertainty 481\u003c\/p\u003e \u003cp\u003e14.4 Bridge 3: Dislocation Dynamics to Crystal Plasticity and Bridge 6: Dislocation Dynamics to the Continuum 483\u003c\/p\u003e \u003cp\u003e14.4.1 Dislocation Dynamics Background 483\u003c\/p\u003e \u003cp\u003e14.4.2 Crystal Plasticity Background 487\u003c\/p\u003e \u003cp\u003e14.4.3 Crystal Plasticity Voce Hardening Equation Calibration 489\u003c\/p\u003e \u003cp\u003e14.4.4 Crystal Plasticity Finite Element Method to Determine the Polycrystalline Stress–strain Behavior 490\u003c\/p\u003e \u003cp\u003e14.5 Bridge 7: Crystal Plasticity to the Continuum 493\u003c\/p\u003e \u003cp\u003e14.5.1 Macroscale Constitutive Model Calibration 499\u003c\/p\u003e \u003cp\u003e14.6 Bridge 8: Macroscale Calibration to Structural Scale Simulations 500\u003c\/p\u003e \u003cp\u003e14.6.1 Validation of Multiscale Methodology 503\u003c\/p\u003e \u003cp\u003e14.6.2 Experimental and Simulation Results 504\u003c\/p\u003e \u003cp\u003e14.7 Summary 505\u003c\/p\u003e \u003cp\u003eAcknowledgments 506\u003c\/p\u003e \u003cp\u003eReferences 506\u003c\/p\u003e \u003cp\u003e\u003cb\u003eSection IV Design of Materials and Structures 513\u003c\/b\u003e\u003c\/p\u003e \u003cp\u003e\u003cb\u003e15 Predicting Constitutive Equations for Materials Design: A Conceptual Exposition 515\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eChung H. Goh, Adam P. Dachowicz, Peter C. Collins, Janet K. Allen, and FarrokhMistree\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e15.1 Introduction 515\u003c\/p\u003e \u003cp\u003e15.2 Frame of Reference 516\u003c\/p\u003e \u003cp\u003e15.3 Critical Review of the Literature 518\u003c\/p\u003e \u003cp\u003e15.3.1 Constitutive Equation (CEQ) 518\u003c\/p\u003e \u003cp\u003e15.3.2 Various Types of Power-Law Flow Rules in CP Algorithm 519\u003c\/p\u003e \u003cp\u003e15.3.3 Comparison of FEM versus VFM 520\u003c\/p\u003e \u003cp\u003e15.3.4 AI-based KDD Process 521\u003c\/p\u003e \u003cp\u003e15.4 Crystal Plasticity-Based Virtual Experiment Model 522\u003c\/p\u003e \u003cp\u003e15.4.1 Description of CPVEM 522\u003c\/p\u003e \u003cp\u003e15.4.2 Various Types of Power-Law Flow Rules 523\u003c\/p\u003e \u003cp\u003e15.5 Hierarchical Strategy for Developing a Constitutive EQuation (CEQ) ExpansionModel 524\u003c\/p\u003e \u003cp\u003e15.5.1 ComputationalModel for Developing a CEQ ExpansionModel 524\u003c\/p\u003e \u003cp\u003e15.5.1.1 CPVEM for Predicting CEQ Patterns 525\u003c\/p\u003e \u003cp\u003e15.5.1.2 Identifying CEQ Patterns for TAV 526\u003c\/p\u003e \u003cp\u003e15.5.1.3 Virtual FieldsMethod (VFM) Model for Predicting Material Properties for New Ti-Al-X (TAX) Materials 527\u003c\/p\u003e \u003cp\u003e15.5.2 Big Data Control Based on Ontology Integration 528\u003c\/p\u003e \u003cp\u003e15.6 Closing Remarks 531 Nomenclature 533\u003c\/p\u003e \u003cp\u003eAcknowledgments 534\u003c\/p\u003e \u003cp\u003eReferences 534\u003c\/p\u003e \u003cp\u003e\u003cb\u003e16 A Computational Method for the Design of Materials Accounting for the Process–Structure–Property– Performance(PSPP) Relationship 539\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eChung H. Goh, Adam P. Dachowicz, Janet K. Allen, and FarrokhMistree\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e16.1 Introduction 539\u003c\/p\u003e \u003cp\u003e16.2 Frame of Reference 540\u003c\/p\u003e \u003cp\u003e16.3 IntegratedMultiscale Robust Design (IMRD) 542\u003c\/p\u003e \u003cp\u003e16.4 Roll Pass Design 544\u003c\/p\u003e \u003cp\u003e16.4.1 Roll Pass Sequence and Design Parameters 545\u003c\/p\u003e \u003cp\u003e16.4.2 Flow Stress Prediction Model 548\u003c\/p\u003e \u003cp\u003e16.4.3 Wear Coefficient 549\u003c\/p\u003e \u003cp\u003e16.5 Microstructure Evolution Model 549\u003c\/p\u003e \u003cp\u003e16.5.1 Recrystallization 550\u003c\/p\u003e \u003cp\u003e16.5.2 Austenite Grain Size (AGS) Prediction 551\u003c\/p\u003e \u003cp\u003e16.5.3 Ferrite Grain Size (FGS) Prediction 554\u003c\/p\u003e \u003cp\u003e16.6 Exploring the Feasible Solution Space 555\u003c\/p\u003e \u003cp\u003e16.6.1 Developing Roll Pass Design and The Analysis and FE Models 556\u003c\/p\u003e \u003cp\u003e16.6.2 DevelopingModules andTheir Corresponding Model Descriptions 557\u003c\/p\u003e \u003cp\u003e16.6.2.1 Module 1. AGS Prediction Model (f1) 557\u003c\/p\u003e \u003cp\u003e16.6.2.2 Module 2. FGS Prediction Model (f2) 557\u003c\/p\u003e \u003cp\u003e16.6.2.3 Module 3. Structure–Property Correlation 557\u003c\/p\u003e \u003cp\u003e16.6.2.4 Module 4. Property–Performance Correlation 558\u003c\/p\u003e \u003cp\u003e16.6.3 IMRD Step 1 in Figure 16.8: Deductive Exploration 559\u003c\/p\u003e \u003cp\u003e16.6.4 IMRD Step 2 in Figure 16.8: Inductive Exploration 560\u003c\/p\u003e \u003cp\u003e16.6.5 IMRD Step 3 in Figure 16.8: Trade-offs among Competing Goals 562\u003c\/p\u003e \u003cp\u003e16.6.6 Exploration of Solution Space 562\u003c\/p\u003e \u003cp\u003e16.7 Results and Discussion 563\u003c\/p\u003e \u003cp\u003e16.8 Closing Remarks 568\u003c\/p\u003e \u003cp\u003eAcknowledgments 569\u003c\/p\u003e \u003cp\u003eNomenclature 569\u003c\/p\u003e \u003cp\u003eReferences 571\u003c\/p\u003e \u003cp\u003eSection V Education 573\u003c\/p\u003e \u003cp\u003e\u003cb\u003e17 An Engineering Virtual Organization For CyberDesign (EVOCD): A Cyberinfrastructure for Integrated\u003c\/b\u003e \u003cb\u003eComputational Materials Engineering (ICME) 575\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eTomasz Haupt, Nitin Sukhija, and Mark F. Horstemeyer\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e17.1 Introduction 575\u003c\/p\u003e \u003cp\u003e17.2 Engineering Virtual Organization for CyberDesign 578\u003c\/p\u003e \u003cp\u003e17.3 Functionality of EVOCD 580\u003c\/p\u003e \u003cp\u003e17.3.1 Knowledge Management:Wiki 580\u003c\/p\u003e \u003cp\u003e17.3.2 Repository of Codes 582\u003c\/p\u003e \u003cp\u003e17.3.3 Repository of Data 583\u003c\/p\u003e \u003cp\u003e17.3.4 OnlineModel Calibration Tools 585\u003c\/p\u003e \u003cp\u003e17.3.4.1 DMGfit 588\u003c\/p\u003e \u003cp\u003e17.3.4.2 MultiState Fatigue (MSF) 591\u003c\/p\u003e \u003cp\u003e17.3.4.3 Modified Embedded Atom Method (MEAM) Parameter Calibration (MPC) 593\u003c\/p\u003e \u003cp\u003e17.4 Protection of Intellectual Property 595\u003c\/p\u003e \u003cp\u003e17.5 Cyberinfrastructure for EVOCD 598\u003c\/p\u003e \u003cp\u003e17.5.1 User Interface 598\u003c\/p\u003e \u003cp\u003e17.5.2 EVOCD Services 600\u003c\/p\u003e \u003cp\u003e17.5.3 Service Integration 600\u003c\/p\u003e \u003cp\u003e17.6 Conclusions 601\u003c\/p\u003e \u003cp\u003eReferences 601\u003c\/p\u003e \u003cp\u003e\u003cb\u003e18 Integrated Computational Materials Engineering (ICME) Pedagogy 605\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eNitin Sukhija, Tomasz Haupt, and Mark F. Horstemeyer\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e18.1 Introduction 605\u003c\/p\u003e \u003cp\u003e18.2 Methodology 608\u003c\/p\u003e \u003cp\u003e18.3 Course Curriculum 610\u003c\/p\u003e \u003cp\u003e18.3.1 ICME for Design 611\u003c\/p\u003e \u003cp\u003e18.3.2 Presentation and Team Formation 613\u003c\/p\u003e \u003cp\u003e18.3.3 ICME Cyberinfrastructure and Basic Skills 613\u003c\/p\u003e \u003cp\u003e18.3.4 Bridging Length Scales 614\u003c\/p\u003e \u003cp\u003e18.3.4.1 Quantum Methods 614\u003c\/p\u003e \u003cp\u003e18.3.4.2 Atomistic Methods 615\u003c\/p\u003e \u003cp\u003e18.3.4.3 Dislocation Dynamics Methods 617\u003c\/p\u003e \u003cp\u003e18.3.4.4 Crystal Plasticity 618\u003c\/p\u003e \u003cp\u003e18.3.4.5 Macroscale Continuum Modeling 619\u003c\/p\u003e \u003cp\u003e18.3.5 ICMEWiki Contributions 621\u003c\/p\u003e \u003cp\u003e18.3.6 Grading and Evaluation 622\u003c\/p\u003e \u003cp\u003e18.4 Assessment 623\u003c\/p\u003e \u003cp\u003e18.5 Benefits or Relevance of the LearningMethodology 628\u003c\/p\u003e \u003cp\u003e18.6 Conclusions and Future Directions 629\u003c\/p\u003e \u003cp\u003eAcknowledgments 630\u003c\/p\u003e \u003cp\u003eReferences 630\u003c\/p\u003e \u003cp\u003e\u003cb\u003e19 Summary 633\u003cbr\u003e\u003c\/b\u003e\u003ci\u003eMark F. Horstemeyer\u003c\/i\u003e\u003c\/p\u003e \u003cp\u003e19.1 Introduction 633\u003c\/p\u003e \u003cp\u003e19.2 Chapter 1 ICME Definition: Takeaway Point 633\u003c\/p\u003e \u003cp\u003e19.3 Chapter 2: Takeaway Point 634\u003c\/p\u003e \u003cp\u003e19.4 Chapter 3: Takeaway Point 634\u003c\/p\u003e \u003cp\u003e19.5 Chapter 4: Takeaway Point 634\u003c\/p\u003e \u003cp\u003e19.6 Chapter 5: Takeaway Point 634\u003c\/p\u003e \u003cp\u003e19.7 Chapter 6: Takeaway Point 634\u003c\/p\u003e \u003cp\u003e19.8 Chapter 7: Takeaway Point 634\u003c\/p\u003e \u003cp\u003e19.9 Chapter 8: Takeaway Point 635\u003c\/p\u003e \u003cp\u003e19.10 Chapter 9: Takeaway Point 635\u003c\/p\u003e \u003cp\u003e19.11 Chapter 10: Takeaway Point 635\u003c\/p\u003e \u003cp\u003e19.12 Chapter 11: Takeaway Point 635\u003c\/p\u003e \u003cp\u003e19.13 Chapter 12: Takeaway Point 635\u003c\/p\u003e \u003cp\u003e19.14 Chapter 13: Takeaway Point 635\u003c\/p\u003e \u003cp\u003e19.15 Chapter 14: Takeaway Point 636\u003c\/p\u003e \u003cp\u003e19.16 Chapter 15: Takeaway Point 636\u003c\/p\u003e \u003cp\u003e19.17 Chapter 16: Takeaway Point 636\u003c\/p\u003e \u003cp\u003e19.18 Chapter 17: Takeaway Point 636\u003c\/p\u003e \u003cp\u003e19.19 Chapter 18: Takeaway Point 636\u003c\/p\u003e \u003cp\u003e19.20 ICME Future 637\u003c\/p\u003e \u003cp\u003e19.20.1 ICME Future: Metals 637\u003c\/p\u003e \u003cp\u003e19.20.2 ICME Future: Non-Metals 637\u003c\/p\u003e \u003cp\u003e19.20.2.1 Polymers 637\u003c\/p\u003e \u003cp\u003e19.20.2.2 Ceramics 639\u003c\/p\u003e \u003cp\u003e19.20.2.3 Concrete 641\u003c\/p\u003e \u003cp\u003e19.20.2.4 Biological Materials 641\u003c\/p\u003e \u003cp\u003e19.20.2.5 Earth Materials 643\u003c\/p\u003e \u003cp\u003e19.20.2.6 Space Materials 644\u003c\/p\u003e \u003cp\u003e19.21 Summary 644\u003c\/p\u003e \u003cp\u003eReferences 645\u003c\/p\u003e \u003cp\u003eIndex 647\u003c\/p\u003e","brand":"John Wiley \u0026 Sons Inc","offers":[{"title":"Default Title","offer_id":49528844157271,"sku":"9781119018360","price":189.0,"currency_code":"GBP","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0817\/1739\/5799\/files\/9781119018360.jpg?v=1731873245","url":"https:\/\/bookcurl.com\/products\/integrated-computational-materials-engineering-icme-for-metals-9781119018360","provider":"Book Curl","version":"1.0","type":"link"}