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Integrated Computational Materials Engineering (ICME) for Metals: Using Multiscale Modeling to Invigorate Engineering Design with Science

ISBN: 978-1-118-02252-8
472 pages
July 2012
Integrated Computational Materials Engineering (ICME) for Metals: Using Multiscale Modeling to Invigorate Engineering Design with Science (1118022521) cover image

State-of-the-technology tools for designing, optimizing, and manufacturing new materials

Integrated computational materials engineering (ICME) uses computational materials science tools within a holistic system in order to accelerate materials development, improve design optimization, and unify design and manufacturing. Increasingly, ICME is the preferred paradigm for design, development, and manufacturing of structural products.

Written by one of the world's leading ICME experts, this text delivers a comprehensive, practical introduction to the field, guiding readers through multiscale materials processing modeling and simulation with easy-to-follow explanations and examples. Following an introductory chapter exploring the core concepts and the various disciplines that have contributed to the development of ICME, the text covers the following important topics with their associated length scale bridging methodologies:

  • Macroscale continuum internal state variable plasticity and damage theory and multistage fatigue
  • Mesoscale analysis: continuum theory methods with discrete features and methods
  • Discrete dislocation dynamics simulations
  • Atomistic modeling methods
  • Electronics structures calculations

Next, the author provides three chapters dedicated to detailed case studies, including "From Atoms to Autos: A Redesign of a Cadillac Control Arm," that show how the principles and methods of ICME work in practice. The final chapter examines the future of ICME, forecasting the development of new materials and engineering structures with the help of a cyberinfrastructure that has been recently established.

Integrated Computational Materials Engineering (ICME) for Metals is recommended for both students and professionals in engineering and materials science, providing them with new state-of-the-technology tools for selecting, designing, optimizing, and manufacturing new materials. Instructors who adopt this text for coursework can take advantage of PowerPoint lecture notes, a questions and solutions manual, and tutorials to guide students through the models and codes discussed in the text.
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FOREWORD xiii

PREFACE xv

ACKNOWLEDGMENTS xix

1 AN INTRODUCTION TO INTEGRATED COMPUTATIONAL MATERIALS ENGINEERING (ICME) 1

1.1 Background / 2

1.2 The Application of Multiscale Materials Modeling via ICME / 2

1.3 History of Multiscale Modeling / 4

1.3.1 Bridging between Scales: A Difference of Disciplines / 6

1.4 ICME for Design / 22

1.4.1 Design Optimization / 23

1.4.2 Metamodeling Approaches / 26

1.4.3 Design with Uncertainty Analysis / 27

1.5 ICME for Manufacturing / 29

1.6 Summary / 29

References / 31

2 MACROSCALE CONTINUUM INTERNAL STATE VARIABLE (ISV) PLASTICITY–DAMAGE THEORY AND MULTISTAGE FATIGUE (MSF) 45

2.1 Introduction / 45

2.2 Stress / 46

2.3 Kinematics of Deformation and Strain / 54

2.4 Continuum Theory Constitutive Equations / 58

2.4.1 Thermodynamics of the ISV Constitutive Equations / 62

2.4.2 Kinetics of the ISV Constitutive Equations / 66

2.4.3 Continuum Theory ISV Constitutive Equations with Discrete Structures/Defects / 73

2.4.4 Guidelines for the Development of an ISV / 74

2.5 Multistage Fatigue (MSF) Modeling / 75

2.6 Bridging Strategies for the Macroscale and the Mesoscale / 80

2.6.1 Downscaling: Defi ning the Macroscale Constraints for the Mesoscale Analysis / 80

2.6.2 Upscaling: Using Design of Experiments (DOE) for Mesoscale Analysis / 80

2.7 Experimental Exploration, Calibration, and Validation at the Macroscale / 85

2.8 Summary / 87

References / 88

3 MESOSCALE ANALYSIS: CONTINUUM THEORY METHODS WITH DISCRETE FEATURES/METHODS 98

3.1 Kinematics of Crystal Plasticity / 100

3.2 Kinetics of Crystal Plasticity / 104

3.3 Crystal Orientations and Elasticity / 108

3.4 Upscaling: Bridging the Crystal Level to the Polycrystalline Continuum Level / 110

3.4.1 Upscaling for Plasticity / 111

3.4.2 Upscaling for Damage/Fracture / 119

3.4.3 Upscaling for Fatigue / 120

3.5 Downscaling from Crystal Plasticity to Dislocation Dynamics / 122

3.5.1 Plasticity / 122

3.5.2 Damage / 122

3.5.3 Fatigue / 122

3.6 Experimental Exploration, Calibration, and Validation at the Mesoscale / 123

3.7 Summary / 123

References / 123

4 DISCRETE DISLOCATION DYNAMICS SIMULATIONS 128

4.1 Introduction / 128

4.2 Metal Plasticity Modeling / 129

4.3 Dislocation Mechanics Basics / 131

4.3.1 Geometrical Attributes of Dislocations / 131

4.3.2 Dislocation Motion / 132

4.3.3 Dislocation Motion and Plastic Strain / 134

4.3.4 Dislocations Reactions / 135

4.4 Modeling Discrete Dislocations / 135

4.4.1 Dislocation Equation of Motion / 136

4.4.2 Evaluation of Fdislocation / 137

4.4.3 Evaluation of Fself / 138

4.5 Boundary Conditions / 139

4.6 Upscaling for Plasticity / 140

4.6.1 Upscaling for the Macroscopic Plastic Strain / 140

4.6.2 Upscaling: Bridging the Dislocation Level to the Macroscale Continuum Level Stresses and Strains / 140

4.6.3 Upscaling for Work Hardening / 143

4.7 Downscaling from DD to Atomistics / 143

4.8 Summary / 144

References / 144

5 ATOMISTIC MODELING METHODS 146

5.1 EAM Potentials / 147

5.2 MEAM Potentials / 148

5.3 Upscaling: Bridging the Atomic Level to the Dislocation Density Level and the Continuum Level / 153

5.3.1 Continuum Quantities for Upscaling / 153

5.3.2 Upscaling for Plasticity / 155

5.3.3 Upscaling for Damage / 156

5.3.4 Upscaling for Fatigue / 157

5.3.5 Downscaling from Atomistics to Electronics Structures Calculations / 157

5.4 Summary / 159

References / 159

6 ELECTRONIC STRUCTURE CALCULATIONS 164

6.1 Introduction / 164

6.2 Why Quantum Mechanics? / 165

6.3 Theoretical Background / 166

6.4 Postulates of Quantum Mechanics / 168

6.5 Prior to Density Functional Theory (DFT) / 170

6.6 DFT / 175

6.7 Upscaling: Bridging the Electron Level to the Atom Level / 176

6.7.1 Cohesive Energy / 177

6.7.2 Lattice Parameter / 178

6.7.3 Bulk Moduli / 178

6.7.4 Elastic Constants / 179

6.7.5 Vacancy Formation Energies / 180

6.7.6 Interstitial Defects / 180

6.7.7 Surface Formation Energies / 181

6.7.8 Surface Adsorption Energies / 181

6.7.9 Stacking Fault Energies / 182

6.7.10 GSFE Curve / 183

6.8 Summary / 184

Bibliography / 184

Cited References / 184

Uncited References / 185

7 CASE STUDY: FROM ATOMS TO AUTOS: A REDESIGN OF A CADILLAC CONTROL ARM 187

7.1 Introduction / 187

7.1.1 Material: Cast A356 Aluminum Alloy / 189

7.1.2 Modeling Philosophy / 189

7.2 Macroscale Microstructure–Property Internal State Variable (ISV) Plasticity–Damage Model / 195

7.2.1 Kinematics of the Macroscale Model / 196

7.2.2 Void Nucleation, Growth, and Coalescence Aspects of the Macroscale Model / 200

7.2.3 Elastic—Plastic Aspects of Macroscale Continuum Model / 205

7.2.4 Macroscale Continuum Model Summary / 209

7.3 Bridges 1 and 5: Electronics Structure Calculations: Connections to the Atomic Scale and Macroscale Continuum Level / 211

7.3.1 Atomistic Level Downscaling Requirements / 213

7.4 Bridges 2 and 6: Nanoscale Atomistic Simulations: Connections to the Microscale and Macroscale / 216

7.4.1 Atomistic Simulation Preliminaries / 217

7.4.2 Aluminum–Silicon Interface Structure and Model Sensitivity / 218

7.4.3 Aluminum–Silicon Interface Debonding / 224

7.4.4 Role of Vacancy-Type Defects / 226

7.4.5 Upscaling: Comparison of Continuum Decohesion Models for the Microscale Simulations / 229

7.5 Bridges 3 and 7: Microscale Finite Element Simulations: Connections to the Mesoscale and Macroscale / 233

7.5.1 Design of Experiment Parameters for Void–Crack Nucleation at the Microscale / 236

7.5.2 DOE Methodology / 238

7.5.3 Micromechanical DOE Results Using FEA / 240

7.5.4 Validation Experiments / 244

7.5.5 Bridge 6: From Microscale to Macroscale Modeling: Void/Crack Nucleation / 245

7.5.6 Summary of Bridges Related to the Microscale / 247

7.6 Bridges 4 and 8: Mesoscale 1 Finite Element Simulations: Connections to the Mesoscale 2 and Macroscale / 247

7.6.1 Mesoscale 1 Finite Element Simulation Setup and Results for the Realistic Microstructures / 251

7.6.2 Bridge 8: From Mesoscale 1 to Macroscale Modeling: Pore Coalescence / 258

7.6.3 Summary of Bridges Related to the Mesoscale 1 Finite Element Simulations / 258

7.7 Bridge 9: Mesoscale 2 Finite Element Simulations (Idealized Porosity): Connections to the Macroscale / 259

7.7.1 Mesoscale 2 Finite Element Simulation Setup and Results for the Idealized Porosity / 260

7.7.2 Pore Coalescence Parametric Study / 260

7.7.3 Temperature Effects on Pore Coalescence / 266

7.7.4 Bridge 9: From Mesoscale 2 to Macroscale Modeling: Pore Coalescence / 275

7.7.5 Summary of Bridges Related to Mesoscale 2 Idealized Porosity Simulations / 276

7.8 Bridge 10: Macroscale Material Model: Connections to the Macroscale Finite Element Simulations / 276

7.8.1 Summary of Bridge Information from the Lower Length Scales into the Macroscale Continuum Model / 277

7.8.2 Hierarchical Multiscale Macroscale Continuum ISV Theory: Calibration and Validation / 278

7.8.3 Model Calibration of the Continuum ISV Model / 279

7.8.4 Model Validation of the Macroscale Continuum ISV Model / 286

7.8.5 Summary of Bridges Related to the Macroscale Simulations / 303

7.9 Predictive Modeling of Structural Components for the Case Study of the Cast A356 Aluminum Alloy / 303

7.9.1 Weapons Carrier Analysis / 304

7.9.2 Automotive Control Arm Analysis / 306

7.10 Design Optimization with Uncertainty of the Automotive Control Arm / 310

7.10.1 Conventional Design Optimization Method / 311

7.10.2 Design Optimization Employing Surrogate (Metamodel) Modeling with Probabilistics (Reliability) under Uncertainty with the Macroscale Continuum ISV Model that Included the Hierarchical Multiscale Analysis and Associated Microstructures from the Different Length Scales / 312

7.11 Summary / 327

References / 328

8 CASE STUDY: A MICROSTRUCTURE–PROPERTY MULTISTAGE FATIGUE (MSF) ANALYSIS OF A CADILLAC CONTROL ARM 340

8.1 Introduction to the Mechanisms of Fatigue in Cast Alloys / 340

8.2 Macroscale MSF Model / 346

8.2.1 Incubation / 346

8.2.2 MSC Regime / 347

8.3 Macroscale MSF Modeling Bridges (Upscaling and Downscaling) / 350

8.3.1 Bridge 7: Atomistic Simulations for Determining the Crack Driving Force Coeffi cient for the MSC Growth Rate in the Macroscale MSF Model / 352

8.3.2 Bridge 9 Mesoscale Finite Element Simulations for the Nonlocal Plasticity Parameter in the Incubation Equation: Connections to the Macroscale / 354

8.3.3 Bridge 10 Mesoscale Finite Element Simulations for the MSC: Connections to the Macroscale / 363

8.3.4 Bridge 12: Macroscale MSF Model Calibration / 366

8.4 Summary / 373

Bibliography / 374

Cited References / 374

Uncited References / 377

9 CASE STUDY: CONDUCTING A STRUCTURAL SCALE METAL FORMING FINITE ELEMENT ANALYSIS STARTING FROM ELECTRONICS STRUCTURES CALCULATIONS USING ICME TOOLS 379

9.1 Introduction / 379

9.2 Modeling Philosophy / 380

9.3 Bridge 1: Electronics Principles to Atomistic Simulation Connection / 382

9.3.1 Atomistic Model Calibration Using the Modified Embedded Atom Method (MEAM) Potential / 382

9.3.2 Atomistic Model Validation Using the MEAM Potential / 382

9.4 Bridge 2: Atomistic Simulation to Dislocation Density Simulation Connection / 386

9.5 Bridge 3: Dislocation Density to CP Simulation Connection / 391

9.5.1 Model Calibration of Hardening Equations / 391

9.5.2 Model Validation of the Hardening Equations / 396

9.6 Bridge 9: CP to Macroscale Continuum Simulation Connection / 398

9.7 Bridge 12: Macroscale Continuum Model to the Structural Scale Simulation of the Sheet Forming Problem / 402

9.8 Summary / 404

References / 406

10 THE NEAR FUTURE: ICME FOR THE CREATION OF NEW MATERIALS AND STRUCTURES 410

10.1 Integrating Process, Structure, Property, and Performance / 410

10.2 Energy / 417

10.3 Infrastructure / 419

10.4 Transportation / 419

10.5 Nano- and Microstructures/Small Devices / 419

10.6 Summary / 421

References / 422

INDEX 425

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Dr. MARK F. HORSTEMEYER earned a BS degree (with honors) from West Virginia University in mechanical engineering in 1985, an MS degree from Ohio State University in engineering mechanics in 1987, and a PhD from Georgia Institute of Technology in mechanical engineering in 1995. He is currently a professor in the Mechanical Engineering Department at Mississippi State University (2002–present), holding the positions of Chief Technical Officer for the Center for Advanced Vehicular Systems as well as the CAVS Chair in Computational Solid Mechanics. Previous to this, he worked 15 years at Sandia National Labs. He is an ASME and ASM Fellow and has won many awards including the R&D 100 Award, AFS Best Paper Award, Sandia Award for Excellence, Ralph E. Powe Research Award, and Ohio State's Thomas French Alumni Achievement Award.

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March 27, 2013
Integrated Computational Materials

Mark F. Horstemeyer PhD, professor in the Mechanical Engineering Department at Mississippi State University, discusses his title, "Integrated Computational Materials Engineering (ICME) for Metals: Using Multiscale Modeling to Invigorate Engineering Design with Science." He currently serves as chair of the Center for Advanced Vehicular Systems in Computational Solid Mechanics and is a fellow of the American Society of Mechanical Engineers (ASME) and has published over 275 journal articles, conference papers, books, and technical reports. Dr. Horstemeyer worked for Sandia National Labs for fifteen years before coming to Mississippi State University, and his research

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