Integrated computational materials engineering (ICME) for metals : concepts and case studies /: concepts and case studies. (2018)

• Record Type: Book
• Further Information: Note: Edited by Mark F. Horstemeyer.
• Editors: Horstemeyer, Mark F (Mark Fredrick), 1962-
• Contents: List of Contributors xix Foreword xxvii Preface xxix 1 Definition of ICME 1; Mark F. Horstemeyer and S. S. Sahay 1.1 What ICME Is NOT 1 1.1.1 Adding Defects into a MechanicalTheory 1 1.1.2 Adding Microstructures to Finite Element Analysis (FEA) 2 1.1.3 Comparing Modeling Results to Structure–Property Experimental Results 2 1.1.4 Computational Materials 2 1.1.5 Design Materials for Manufacturing (Process–Structure–Property Relationships) 3 1.1.6 Simulation through the Process Chain 3 1.2 What ICME Is 4 1.2.1 Background 4 1.2.2 ICME Definition 5 1.2.3 Uncertainty 8 1.2.4 ICME Cyberinfrastructure 9 1.3 Industrial Perspective 10 1.4 Summary 15 References 15 Section I Body-Centered Cubic Materials 19 2 From Electrons to Atoms: Designing an Interatomic Potential for Fe–C Alloys 21; Laalitha S. I. Liyanage, Seong-Gon Kim, Jeff Houze, Sungho Kim, Mark A. Tschopp, M. I. Baskes, and Mark F. Horstemeyer 2.1 Introduction 21 2.2 Methods 23 2.2.1 MEAM Calculations 24 2.2.2 DFT Calculations 24 2.3 Single-Element Potentials 25 2.3.1 Energy versus Volume Curves 25 2.3.1.1 Single-Element Material Properties 29 2.4 Construction of Fe–C Alloy Potential 29 2.5 Structural and Elastic Properties of Cementite 35 2.5.1 Single-Crystal Elastic Properties 36 2.5.2 Polycrystalline Elastic Properties 37 2.5.3 Surface Energies 37 2.5.4 Interstitial Energies 38 2.6 Properties of Hypothetical Crystal Structures 38 2.6.1 Energy versus Volume Curves for B1 and L12 Structures 38 2.6.2 Elastic Constants for B1 and L12 Structures 40 2.7 Thermal Properties of Cementite 40 2.7.1 Thermal Stability of Cementite 40 2.7.2 Melting Temperature Simulation 40 2.7.2.1 Preparation of Two-Phase Simulation Box 41 2.7.2.2 Two-Phase Simulation 41 2.8 Summary and Conclusions 44 Acknowledgments 45 References 45 3 Phase-Field Crystal Modeling: Integrating Density Functional Theory, Molecular Dynamics, and Phase-FieldModeling 49; Mohsen Asle Zaeem and Ebrahim Asadi 3.1 Introduction to Phase-Field and Phase-Field Crystal Modeling 49 3.2 Governing Equations of Phase-Field Crystal (PFC) Models Derived from Density FunctionalTheory (DFT) 53 3.2.1 One-Mode PFC model 53 3.2.2 Two-Mode PFC Model 55 3.3 PFC Model Parameters by Molecular Dynamics Simulations 57 3.4 Case Study: Solid–Liquid Interface Properties of Fe 59 3.5 Case Study: Grain Boundary Free Energy of Fe at Its Melting Point 63 3.6 Summary and Future Directions 65 References 66 4 Simulating Dislocation Plasticity in BCCMetals by Integrating Fundamental Concepts with Macroscale Models 71; Hojun Lim, Corbett C. Battaile, and Christopher R.Weinberger 4.1 Introduction 71 4.2 Existing BCC Models 73 4.3 Crystal Plasticity Finite Element Model 85 4.4 Continuum-Scale Model 90 4.5 Engineering Scale Applications 92 4.6 Summary 99 References 101 5 Heat Treatment and Fatigue of a Carburized and Quench Hardened Steel Part 107; Zhichao (Charlie)Li and B. Lynn Ferguson 5.1 Introduction 107 5.2 Modeling Phase Transformations and Mechanics of Steel Heat Treatment 108 5.3 Data Required for Modeling Quench Hardening Process 112 5.3.1 Dilatometry Data 113 5.3.2 Mechanical Property Data 114 5.3.3 Thermal Property Data 114 5.3.4 Process Data 114 5.3.5 Furnace Heating 115 5.3.6 Gas Carburization 116 5.3.7 Immersion Quenching 116 5.4 Heat Treatment Simulation of a Gear 118 5.4.1 Description of Gear Geometry, FEA Model, and Problem Statement 119 5.4.2 Carburization and Air Cooling Modeling 120 5.4.3 Quench Hardening Process Modeling 122 5.4.4 Comparison of Model and Experimental Results 128 5.4.5 Tooth Bending Fatigue Data and LoadingModel 129 5.5 Summary 132 References 134 6 Steel Powder Metal Modeling 137; Y. Hammi, T. Stone, H. Doude, L. Arias Tucker, P. G. Allison, and Mark F. Horstemeyer 6.1 Introduction 137 6.2 Material: Steel Alloy 137 6.3 ICME Modeling Methodology 139 6.3.1 Compaction 139 6.3.1.1 Macroscale Compaction Model 139 6.3.1.2 CompactionModel Calibration 146 6.3.1.3 Validation 146 6.3.1.4 CompactionModel Sensitivity and Uncertainty Analysis 148 6.3.2 Sintering 151 6.3.2.1 Atomistic 152 6.3.2.2 Theory and Simulations 152 6.3.2.3 Sintering Structure–Property Relations 155 6.3.2.4 Sintering ConstitutiveModeling 160 6.3.2.5 SinteringModel Implementation and Calibration 163 6.3.2.6 Sintering Validation for an Automotive Main Bearing Cap 165 6.3.3 Performance/Durability 165 6.3.3.1 Monotonic Conditions 167 6.3.3.2 Plasticity-Damage Structure–Property Relations 167 6.3.3.3 Plasticity-DamageModel and Calibration 168 6.3.3.4 Validation and Uncertainty 173 6.3.3.5 Main Bearing Cap 174 6.3.3.6 Fatigue 176 6.3.4 Optimization 188 6.3.4.1 Design of Experiments (DOE) 189 6.3.4.2 Results and Discussion 191 6.4 Summary 193 References 194 7 Microstructure-Sensitive, History-Dependent Internal State Variable Plasticity-Damage Model for a Sequential Tubing Process 199; H. E. Cho, Y. Hammi, D. K. Francis, T. Stone, Y. Mao, K. Sullivan, J.Wilbanks, R. Zelinka, and Mark F. Horstemeyer 7.1 Introduction 199 7.2 Internal State Variable (ISV) Plasticity-DamageModel 202 7.2.1 History Effects 202 7.2.2 Constitutive Equations 202 7.3 Simulation Setups 207 7.4 Results 209 7.4.1 ISV Plasticity-DamageModel Calibration and Validation 209 7.4.2 Simulations of the Forming Process (Step 1) 210 7.4.3 Simulations of Sizing Process (Step 3) 213 7.4.4 Simulations of First Annealing Process (Step 4) 217 7.4.5 Simulations of Drawing Processes (Steps 5 and 6) 225 7.4.6 Simulations of Second Annealing Process (Step 7) 230 7.5 Conclusions 232 References 233 Section II Hexagonal Close Packed (HCP) Materials 235 8 Electrons to Phases of Magnesium 237; Bi-Cheng Zhou, William YiWang, Zi-Kui Liu, and Raymundo Arroyave 8.1 Introduction 237 8.2 Criteria for the Design of Advanced Mg Alloys 238 8.3 Fundamentals of the ICME Approach Designing the Advanced Mg Alloys 238 8.3.1 Roadmap of ICME Approach 238 8.3.2 Fundamentals of Computational Thermodynamics 239 8.3.3 Electronic Structure Calculations of Materials Properties 241 8.3.3.1 First-Principles Calculations for Finite Temperatures 242 8.3.3.2 First-Principles Calculations of Solid Solution Phase 244 8.3.3.3 First-Principles Calculations of Interfacial (Cohesive) Energy 245 8.3.3.4 Equation of States (EOSs) and Elastic Moduli 245 8.3.3.5 Deformation Electron Density 246 8.3.3.6 Diffusion Coefficient 246 8.4 Data-DrivenMg Alloy Design – Application of ICME Approach 248 8.4.1 Electronic Structure 248 8.4.2 Thermodynamic Properties 253 8.4.3 Phase Stability and Phase Diagrams 253 8.4.3.1 Database Development 253 8.4.3.2 Application of CALPHAD in Mg Alloy Design 255 8.4.4 Kinetic Properties 260 8.4.5 Mechanical Properties 262 8.4.5.1 Elastic Constants 262 8.4.5.2 Stacking Fault Energy and Id
• Edition: 1st
• Publisher Details: Hoboken, New Jersey : John Wiley & Sons, Inc
• Publication Date: 2018
• Extent: 1 online resource
• Subjects: 620.16; Metals -- Mathematical models; Materials science -- Data processing; Metal products -- Computer simulation; Multiscale modeling
• Languages: English
• ISBNs: 9781119018384; 9781119018391
• Related ISBNs: 9781119018360
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