Mechanical Behavior of Advanced Materials: Modeling and Simulation : Modeling and Simulation

With the recent developments in the field of advanced materials, there exists a need for a systematic summary and detailed introduction of the modeling and simulation methods for these materials. This book provides a comprehensive description of the mechanical behavior of advanced materials using modeling and simulation. It includes materials such as high-entropy alloys, high-entropy amorphous alloys, nickel-based superalloys, light alloys, electrode materials, and nanostructured reinforced composites. Reviews the performance and application of a variety of advanced materials and provides the detailed theoretical modeling and simulation of mechanical properties Covers the topics of deformation, fracture, diffusion, and fatigue Features worked examples and exercises that help readers test their understanding This book is aimed at researchers and advanced students in solid mechanics, material science, engineering, material chemistry, and those studying the mechanics of materials. Cover Half Title Series Page Title Page Copyright Page Contents Preface Authors 1. Background 1.1 Introduction 1.2 Theoretical Progress 1.2.1 Model Progress 1.2.1.1 Microstructure-Based Model 1.2.1.2 Continuum-Mechanics-Based Model 1.2.2 Simulation Progress 1.3 Outline References 2. Theoretical Methods 2.1 Introduction 2.2 Microstructure-Based Model 2.2.1 Solid Solution Strengthening 2.2.2 Dislocation Strengthening 2.2.3 Grain Boundary Strengthening 2.2.4 Second Phase Strengthening 2.3 Continuum-Mechanics-Based Model 2.3.1 Diffusion-Induced Stress Model 2.3.2 Dislocation-Nanostructure Interaction Model 2.4 Multiscale Simulation 2.4.1 First-Principles Calculation 2.4.2 Molecular Dynamics Simulation 2.4.2.1 Computational Process 2.4.3 Phase Field Simulation 2.4.3.1 Kinetic equation 2.4.3.2 Solution 2.4.4 Crystal Plasticity Finite Element Simulation 2.4.4.1 Flow Kinematics 2.4.4.2 Constitutive models 2.4.4.2.1 Phenomenological Constitutive Model 2.4.4.2.2 Physics-Based Constitutive Model 2.5 Conclusion References 3. High-Entropy Alloys: Simulation 3.1 Introduction 3.2 Deformation Mechanism 3.2.1 Dislocation Evolution 3.2.2 Twinning 3.2.3 Phase Transformation 3.3 Strengthening Mechanism 3.3.1 Grain Boundary Strengthening 3.3.2 Solid-Solution Strengthening 3.3.3 Second Phase Strengthening 3.4 Service Performance 3.4.1 Irradiation Resistance 3.4.2 Fatigue Performance 3.5 Prospects 3.5.1 Mechanics 3.5.2 Physics 3.5.3 Chemistry 3.5.4 Computing 3.5.5 Medicine 3.5.6 Biology 3.5.7 Environment 3.5.8 X Applications References 4. High-Entropy Alloys: Model 4.1 Introduction 4.2 Lattice-distortion Dependent Strength Model 4.2.1 Modeling Lattice Distortion Strengthening 4.2.2 Yield Strength 4.2.3 Model Validation 4.2.4 Screening Composition for High-strength HEAs 4.2.5 Remark 4.3 Irradiation Hardening Model 4.3.1 Complex Void Hardening 4.3.2 Dislocation Loop Hardening 4.4 Hierarchical Multiscale Model 4.4.1 Multiscale Model Building 4.4.1.1 Molecular Dynamics 4.4.1.2 Discrete Dislocation Dynamics 4.4.1.3 Crystal Plasticity Framework 4.4.1.4 Coupling Methodology 4.4.2 Parameter Transition and Simulation Setup 4.4.2.1 MD Simulations 4.4.2.2 DDD Simulations 4.4.2.3 CPFE Simulation 4.4.2.3.1 Single Crystals 4.4.2.3.2 Polycrystalline 4.4.3 Result 4.4.3.1 Single Crystal Deformation Behavior 4.4.3.2 Polycrystalline Deformation Behavior 4.4.3.3 Effect of Strain Rate 4.4.4 Remark References 5. High-Entropy Amorphous Alloys 5.1 Introduction 5.2 Indention-Induced Deformation Behavior 5.2.1 Model 5.2.2 Results and Discussion 5.3 Tension-Induced Deformation Behavior 5.3.1 Model 5.3.2 Results and Discussion 5.4 Microstructure-Dependent Deformation Behavior 5.4.1 Model 5.4.2 Results and Discussion 5.5 Conclusions References 6. Nickel-Based Superalloys 6.1 Introduction 6.2 Mechanical Behavior 6.2.1 Model and Process Optimization 6.2.1.1 Classical Precipitate Strengthening Model 6.2.1.2 Probability Dependent Statistical Precipitate Strengthening Model 6.2.1.3 Model Validation 6.2.1.4 Prediction of Optimum Precipitate Size Range 6.2.1.5 Prediction of Optimum Process 6.2.2 Precipitate Random Distribution 6.2.2.1 Derivation and Parameter Setting 6.2.2.2 Space Distribution Effect 6.2.2.3 Size Distribution Effect 6.2.2.4 Minimum Spanning Tree 6.3 Service Performance 6.3.1 Spatial Distribution of Precipitate Size 6.3.2 Statistical Distribution of Precipitate Size 6.3.3 Creep Rate 6.3.4 Quantitative Evaluation 6.4 Conclusion References 7. Light Alloys 7.1 Introduction 7.2 Al Alloys 7.2.1 Multilayer Nanotwin Effect 7.2.1.1 Model 7.2.1.2 Result 7.2.2 Surface Energy 7.2.2.1 Model 7.2.2.2 Result 7.2.3 9R Phase Stabilization 7.2.3.1 Model 7.2.3.2 Result 7.2.4 Remarks 7.3 Mg Alloys 7.3.1 Transverse Propagation of Deformation Twinning 7.3.1.1 Crystallography 7.3.1.2 Phase Field Model 7.3.1.2.1 Elastic Strain Energy 7.3.1.2.2 Orientation-Dependent Interface Free Energy 7.3.1.2.3 GinzburgeLandau Equation 7.3.1.3 Result 7.3.1.3.1 The Topology of the Twin Front 7.3.1.3.2 The Stability of PB Interfaces and K2 Plane 7.3.1.3.3 The Transverse Propagation Mechanism of Deformation Twinning 7.3.2 Nucleation and Growth Mechanisms of Nanoscale Deformation Twins 7.3.2.1 Model 7.3.2.1.1 Twinning Dislocations from Dislocation Dissociations 7.3.2.1.2 The Glide of Twinning Dislocations 7.3.2.1.3 Key Necessities for Twin Nucleation and Growth 7.3.2.2 Result 7.3.2.2.1 Nucleation Conditions for Deformation Twinning 7.3.2.2.2 Growth Conditions for Deformation Twinning 7.3.3 Transition of Dynamic Recrystallization Mechanism 7.3.3.1 Model 7.3.3.1.1 A Theoretical Dynamic Recrystallization Transition Criterion 7.3.3.1.2 VPSC Simulation Incorporating DRX Schemes 7.3.3.1.3 VPSC Simulation 7.3.3.1.4 TDRX Model 7.3.3.1.5 Model for Grain Boundary Bulging 7.3.3.2 Result 7.3.3.2.1 Voce Hardening 7.3.3.2.2 TDRX Model 7.3.3.2.3 GBBDRX Model 7.3.4 Remarks References 8. Chemomechanical Modeling of Lithiation 8.1 Introduction 8.2 Basic Modeling 8.2.1 Model of Cylindrical Electrolyte 8.2.2 Model of Spherical Electrolyte 8.2.3 Model of Hollow Spherical Electrolyte 8.3 Diffusion-Induced Damage 8.3.1 Cylindrical Electrolyte 8.3.1.1 Galvanostatic (Constant Current and Surface Flux) Operation 8.3.1.2 Potentiostatic (Constant Voltage and Surface Concentration) Operation 8.3.1.3 Particle Size Effect 8.3.2 Spherical Electrolyte 8.3.2.1 DIS in a Classic LIB 8.3.2.2 Surface Effect 8.3.2.3 Dislocation Effect 8.3.2.4 Coupled Effect 8.3.2.5 Size Effect 8.3.2.6 Strain Energy 8.3.3 Hollow Spherical Electrolyte 8.3.3.1 Distribution of Concentration 8.3.3.2 Stress Distribution in the Elastic Deformation 8.3.3.3 Stress Distribution in the Plastic Deformation 8.4 Conclusions References 9. Nanostructure-Reinforced Composites 9.1 Introduction 9.2 Inclusions 9.2.1 Edge Dislocation Interacting with Nanoscale Inhomogeneity 9.2.1.1 Basic Formula 9.2.1.2 Image Force 9.2.1.3 Critical Shear Stress 9.2.1.4 Numerical Example and Discussion 9.2.1.5 Remarks 9.2.2 Screw Dislocation Interacting with Nanoscale Inhomogeneity 9.2.2.1 Basic Formula 9.2.2.2 Image Force 9.2.2.3 Critical Shear Stress 9.2.2.4 Numerical Examples and Discussion 9.2.2.5 Remarks 9.3 Nanopores 9.3.1 Edge Dislocation Interacting with Nanohole 9.3.1.1 Basic Formula 9.3.1.2 Image Force 9.3.1.3 Numerical Examples 9.3.1.4 Remarks 9.3.2 Screw Dislocation Interacting with Nanohole 9.3.2.1 Basic Formula 9.3.2.2 Image Force 9.3.2.3 Numerical Examples and Discussion 9.3.2.4 Remarks 9.3.3 Dislocation Emission from a Crack Tip 9.3.3.1 Basic Formula 9.3.3.2 Forces Impacting the Edge Dislocation and the Critical Applied SIFs 9.3.3.3 Numerical Examples and Discussion 9.3.3.4 Remarks 9.4 Core-Shell Nanowire 9.4.1 Screw Dislocation Interacting with Core-Shell Nanowire 9.4.1.1 Modeling and Basic Formula 9.4.1.2 Interaction Energy, Interaction Force and the Critical Shear Stress 9.4.1.3 Numerical Examples and Discussion 9.4.1.4 Remarks 9.4.2 Screw Dislocations Interacting with Embedded Nanowire 9.4.2.1 Modeling and Basic Formula 9.4.2.2 Image Force on Screw Dislocations 9.4.2.3 Numerical Examples and Discussion 9.4.2.4 Remarks References 10. Challenges and Opportunities 10.1 Introduction 10.2 Modeling and Simulation 10.3 Modeling/Simulation-Driven Material Design 10.4 Conclusions References Index